Peak 5 from nnoeabs.peaks (4.63, 8.21, 121.29 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 10 + H MET 11 OK 100 100 100 100 2.1-3.6 3.6=100 HA ASN 106 - H ASP 100 far 0 74 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 6 from nnoeabs.peaks (3.15, 8.21, 121.29 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.79: * HB2 HIS 10 + H MET 11 OK 79 100 100 79 2.8-4.0 4.4=79 HD3 ARG 81 - H ASP 100 far 0 69 0 - 7.2-13.3 Violated in 3 structures by 0.00 A. Peak 7 from nnoeabs.peaks (3.08, 8.21, 121.29 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.90: * HB3 HIS 10 + H MET 11 OK 90 100 100 90 2.0-4.2 4.4=90 HB2 PHE 107 - H ASP 100 far 0 60 0 - 8.6-10.5 Violated in 4 structures by 0.00 A. Peak 10 from nnoeabs.peaks (4.37, 8.67, 120.34 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.97: * HA MET 11 + H ASN 12 OK 97 100 100 97 2.1-3.5 5431=95, 1843/5.0=27 HA SER 35 - H ASN 12 far 0 97 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 11 from nnoeabs.peaks (1.98, 8.67, 120.34 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + H ASN 12 OK 100 100 100 100 2.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 12 from nnoeabs.peaks (1.92, 8.67, 120.34 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + H ASN 12 OK 100 100 100 100 2.2-4.5 4.2=100 HB2 GLU 38 - H ASN 12 far 0 71 0 - 8.0-12.8 Violated in 1 structures by 0.00 A. Peak 13 from nnoeabs.peaks (2.38, 8.67, 120.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 0.98: * HG2 MET 11 + H ASN 12 OK 97 100 100 97 2.2-4.8 5.0=89, 4.0/10=72, 8175/4.0=11 HG2 GLU 15 + H ASN 12 OK 39 97 50 81 3.6-7.4 3.0/6283=72, 8175/4.0=32 HG3 GLN 16 - H ASN 12 lone 8 85 65 15 4.1-8.3 1920/6283=9, 8175/4.0=4 HB VAL 18 - H ASN 12 far 0 83 0 - 8.2-11.2 HB3 ASN 118 - H ASN 12 far 0 71 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 14 from nnoeabs.peaks (2.43, 8.67, 120.34 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + H ASN 12 OK 100 100 100 100 2.1-5.1 5.0=100 Violated in 1 structures by 0.00 A. Peak 15 from nnoeabs.peaks (8.67, 8.50, 116.08 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H SER 13 OK 100 100 100 100 2.8-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 16 from nnoeabs.peaks (4.75, 8.50, 116.08 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 12 + H SER 13 OK 99 100 100 99 2.1-2.8 3.6=96, 3.0/17=42, 3.0/18=39 Violated in 0 structures by 0.00 A. Peak 17 from nnoeabs.peaks (2.98, 8.50, 116.08 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 12 + H SER 13 OK 99 100 100 99 2.9-4.3 4.6=79, 3.0/16=75, 1.8/18=73 Violated in 1 structures by 0.00 A. Peak 18 from nnoeabs.peaks (2.88, 8.50, 116.08 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + H SER 13 OK 100 100 100 100 2.5-4.5 4.6=90, 1.8/17=82, 3.0/16=79 HE2 LYS 119 - H SER 13 far 0 81 0 - 8.9-13.2 Violated in 2 structures by 0.00 A. Peak 21 from nnoeabs.peaks (8.50, 8.84, 126.92 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.99: * H SER 13 + H ALA 14 OK 99 100 100 99 2.3-2.8 1428=96, 4.0/24=41...(4) H GLU 38 + H ALA 14 OK 46 83 60 92 5.3-6.4 6704/2.9=62, ~6707=40...(11) H PHE 40 - H ALA 14 far 0 96 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 22 from nnoeabs.peaks (4.21, 8.84, 126.92 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + H ALA 14 OK 100 100 100 100 3.4-3.6 3.6=100 HA THR 17 - H ALA 14 far 0 85 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 23 from nnoeabs.peaks (3.87, 8.84, 126.92 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: * HB2 SER 13 + H ALA 14 OK 97 100 100 97 2.5-4.0 4.5=71, 1.8/24=52...(8) HA GLU 15 + H ALA 14 OK 76 81 100 95 5.1-5.4 3.0/1429=66, 8187/2.9=49...(8) HB2 SER 112 - H ALA 14 far 0 78 0 - 8.8-11.1 HB3 SER 112 - H ALA 14 far 0 83 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 24 from nnoeabs.peaks (3.76, 8.84, 126.92 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.99: * HB3 SER 13 + H ALA 14 OK 98 100 100 98 2.3-4.3 4.5=82, 1.8/23=45...(8) HA GLU 38 + H ALA 14 OK 34 99 35 98 5.1-6.5 6707/2.9=77, ~6704=31...(14) Violated in 0 structures by 0.00 A. Peak 25 from nnoeabs.peaks (8.84, 8.77, 119.55 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 14 + H GLU 15 OK 100 100 100 100 2.5-2.8 1429=100, 2.9/27=60...(7) Violated in 0 structures by 0.00 A. Peak 26 from nnoeabs.peaks (4.02, 8.77, 119.55 ppm; 4.27 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 14 + H GLU 15 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLN 16 + H GLU 15 OK 87 97 100 90 5.4-5.6 3.0/1430=70, 3.6/1539=45...(5) HD3 PRO 37 + H GLU 15 OK 66 78 85 99 5.0-5.9 2.3/6701=52, 3.0/8666=52...(11) Violated in 0 structures by 0.00 A. Peak 27 from nnoeabs.peaks (1.47, 8.77, 119.55 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 14 + H GLU 15 OK 99 100 100 99 2.3-2.8 3.7=85, 2.9/1429=52...(12) Violated in 0 structures by 0.00 A. Peak 28 from nnoeabs.peaks (8.77, 8.45, 118.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H GLN 16 OK 100 100 100 100 2.8-3.2 1430=100, 807/31=54...(9) Violated in 0 structures by 0.00 A. Peak 29 from nnoeabs.peaks (3.85, 8.45, 118.13 ppm; 4.56 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 15 + H GLN 16 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 13 + H GLN 16 OK 49 81 85 72 5.4-6.3 3.0/5944=66, 1538/34=18 HA THR 19 - H GLN 16 far 0 99 0 - 7.7-8.2 HA THR 33 - H GLN 16 far 0 97 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 30 from nnoeabs.peaks (2.09, 8.45, 118.13 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + H GLN 16 OK 96 100 100 96 2.1-4.1 1.8/31=51, 5445=49...(13) HB3 GLN 16 + H GLN 16 OK 95 99 100 96 2.2-3.6 4.0=49, 3.0/1966=38...(13) HB2 GLN 16 + H GLN 16 OK 95 99 100 96 2.5-3.6 4.0=49, 3.0/1966=38...(13) HB2 LEU 114 - H GLN 16 far 0 100 0 - 8.2-9.0 HG LEU 21 - H GLN 16 far 0 100 0 - 8.4-9.2 HB3 GLU 38 - H GLN 16 far 0 65 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 31 from nnoeabs.peaks (2.14, 8.45, 118.13 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 15 + H GLN 16 OK 99 100 100 99 2.9-3.9 1.8/5445=69, 5446=64...(10) HB VAL 115 - H GLN 16 far 0 100 0 - 8.8-10.1 Violated in 2 structures by 0.00 A. Peak 32 from nnoeabs.peaks (2.37, 8.45, 118.13 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLU 15 + H GLN 16 OK 100 100 100 100 3.5-4.9 1.8/33=69, 3.0/31=63...(11) HG3 GLN 16 + H GLN 16 OK 60 60 100 100 2.3-4.2 1.8/1958=76, 1966=60...(13) HB VAL 18 + H GLN 16 OK 60 97 75 82 5.1-5.8 824/1537=41, 5957/3.6=31...(8) HG2 MET 11 - H GLN 16 far 5 97 5 - 4.8-9.7 HB3 ASN 118 - H GLN 16 far 0 92 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 33 from nnoeabs.peaks (2.25, 8.45, 118.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + H GLN 16 OK 100 100 100 100 1.9-4.4 5448=89, 3.0/31=70...(10) HG3 GLU 38 - H GLN 16 far 0 97 0 - 7.4-11.9 HG2 GLU 38 - H GLN 16 far 0 97 0 - 7.8-11.5 Violated in 15 structures by 0.04 A. Peak 34 from nnoeabs.peaks (8.45, 7.99, 118.31 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 16 + H THR 17 OK 99 100 100 99 2.4-2.8 1431=60, 1966/39=34...(17) Violated in 0 structures by 0.00 A. Peak 35 from nnoeabs.peaks (4.03, 7.99, 118.31 ppm; 3.64 A): 3 out of 7 assignments used, quality = 1.00: * HA GLN 16 + H THR 17 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 14 + H THR 17 OK 96 97 100 99 3.0-3.6 5951=64, 5952/820=48...(17) HA SER 112 + H THR 116 OK 33 42 100 78 3.5-4.7 7974/4.3=28, 6229=26...(7) HD3 PRO 37 - H THR 17 far 0 97 0 - 8.4-9.6 HA LYS 109 - H THR 116 far 0 53 0 - 8.5-9.3 HA ALA 14 - H THR 116 far 0 66 0 - 8.7-9.9 HA SER 112 - H THR 17 far 0 68 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 36 from nnoeabs.peaks (2.08, 7.99, 118.31 ppm; 3.39 A): 3 out of 11 assignments used, quality = 1.00: * HB2 GLN 16 + H THR 17 OK 97 100 100 97 2.4-4.0 4.1=56, 3.0/39=37...(17) HB3 GLN 16 + H THR 17 OK 96 100 100 96 2.6-4.2 4.1=56, 3.0/39=37...(17) HB2 GLU 15 + H THR 17 OK 50 99 65 78 4.4-6.2 5445/34=36, 806/1539=27...(11) HB2 LEU 114 - H THR 116 far 11 72 15 - 4.6-5.7 HB2 LEU 114 - H THR 17 far 0 100 0 - 5.8-6.7 HG LEU 21 - H THR 17 far 0 100 0 - 6.0-6.8 HG3 PRO 37 - H THR 17 far 0 60 0 - 6.0-7.2 HB3 GLU 38 - H THR 17 far 0 85 0 - 9.0-10.9 HB3 GLN 16 - H THR 116 far 0 72 0 - 9.2-12.2 HB2 GLN 16 - H THR 116 far 0 72 0 - 9.6-11.6 HG LEU 21 - H THR 116 far 0 71 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 37 from nnoeabs.peaks (2.08, 7.99, 118.31 ppm; 3.39 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLN 16 + H THR 17 OK 97 100 100 97 2.4-4.0 4.1=56, 3.0/39=37...(17) * HB3 GLN 16 + H THR 17 OK 96 100 100 96 2.6-4.2 4.1=56, 3.0/39=37...(17) HB2 GLU 15 + H THR 17 OK 50 99 65 78 4.4-6.2 5445/34=36, 806/1539=27...(11) HB2 LEU 114 - H THR 116 far 11 72 15 - 4.6-5.7 HB2 LEU 114 - H THR 17 far 0 100 0 - 5.8-6.7 HG LEU 21 - H THR 17 far 0 100 0 - 6.0-6.8 HB3 GLU 38 - H THR 17 far 0 83 0 - 9.0-10.9 HB3 GLN 16 - H THR 116 far 0 72 0 - 9.2-12.2 HB2 GLN 16 - H THR 116 far 0 72 0 - 9.6-11.6 HG LEU 21 - H THR 116 far 0 72 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 38 from nnoeabs.peaks (2.30, 7.99, 118.31 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 16 + H THR 17 OK 100 100 100 100 1.9-4.5 1.8/39=79, 5.0=72...(14) HB VAL 120 - H THR 116 far 0 70 0 - 8.3-8.8 HG2 GLN 16 - H THR 116 far 0 72 0 - 9.1-12.8 Violated in 1 structures by 0.00 A. Peak 39 from nnoeabs.peaks (2.40, 7.99, 118.31 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 16 + H THR 17 OK 100 100 100 100 1.9-4.6 1.8/38=76, 5.0=69...(13) HG2 GLU 15 - H THR 17 far 3 60 5 - 5.8-6.9 HG2 MET 11 - H THR 17 far 0 85 0 - 6.9-11.5 HG3 GLN 16 - H THR 116 far 0 72 0 - 8.3-13.0 Violated in 7 structures by 0.04 A. Peak 42 from nnoeabs.peaks (7.99, 8.59, 122.52 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * H THR 17 + H VAL 18 OK 99 100 100 99 2.6-2.8 1432=82, 820/44=41...(17) H THR 19 + H VAL 18 OK 70 73 100 96 2.5-3.0 46=56, 48/824=35...(11) H LEU 114 - H VAL 18 far 0 78 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 43 from nnoeabs.peaks (4.23, 8.59, 122.52 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 17 + H VAL 18 OK 100 100 100 100 3.5-3.5 3.5=100 HB THR 19 + H VAL 18 OK 90 93 100 96 4.8-5.2 1548/46=64, 6373/824=43...(8) HA SER 13 - H VAL 18 far 0 85 0 - 6.4-7.0 HA ILE 22 - H VAL 18 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 44 from nnoeabs.peaks (4.33, 8.59, 122.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + H VAL 18 OK 100 100 100 100 2.6-3.1 5455=65, 2.1/45=60...(14) HA PHE 40 - H VAL 18 far 0 97 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 45 from nnoeabs.peaks (1.33, 8.59, 122.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 17 + H VAL 18 OK 100 100 100 100 3.3-3.7 5456=90, 2.1/44=79...(9) QG2 THR 23 - H VAL 18 far 0 96 0 - 7.3-8.5 QB ALA 43 - H VAL 18 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 46 from nnoeabs.peaks (8.59, 8.02, 113.87 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 18 + H THR 19 OK 99 100 100 99 2.5-3.0 1433=58, 824/48=56...(11) H ILE 34 - H THR 19 far 0 100 0 - 7.4-11.5 H SER 29 - H THR 19 far 0 71 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 47 from nnoeabs.peaks (3.48, 8.02, 113.87 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H THR 19 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 44 - H THR 19 far 0 87 0 - 9.1-10.8 HB2 SER 44 - H THR 19 far 0 76 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 48 from nnoeabs.peaks (2.36, 8.02, 113.87 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 18 + H THR 19 OK 99 100 100 99 2.0-2.6 2.1/50=57, 2.1/49=54...(12) HG2 GLU 15 - H THR 19 far 0 97 0 - 6.2-8.3 HB3 ASN 118 - H THR 19 far 0 100 0 - 9.4-12.3 HG2 MET 11 - H THR 19 far 0 83 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 49 from nnoeabs.peaks (1.21, 8.02, 113.87 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 18 + H THR 19 OK 100 100 100 100 3.5-3.8 2.1/48=80, 2.1/50=72...(14) HB3 LEU 24 - H THR 19 far 0 95 0 - 8.5-11.2 Violated in 5 structures by 0.01 A. Peak 50 from nnoeabs.peaks (0.98, 8.02, 113.87 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + H THR 19 OK 100 100 100 100 2.6-3.7 5460=80, 2.1/48=76...(13) HB3 LEU 27 - H THR 19 far 0 78 0 - 7.0-8.1 Violated in 1 structures by 0.00 A. Peak 51 from nnoeabs.peaks (8.02, 8.28, 125.58 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.99: * H THR 19 + H TRP 20 OK 97 100 100 97 2.3-2.9 1434=70, 829/5462=50...(8) H THR 17 + H TRP 20 OK 58 73 100 79 4.6-5.0 3.0/5966=38, 3.6/1556=35...(7) Violated in 0 structures by 0.00 A. Peak 52 from nnoeabs.peaks (3.84, 8.28, 125.58 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 19 + H TRP 20 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 15 - H TRP 20 far 0 99 0 - 6.4-7.2 HB2 SER 13 - H TRP 20 far 0 63 0 - 9.1-10.2 HB3 SER 29 - H TRP 20 far 0 57 0 - 9.2-11.4 HA THR 33 - H TRP 20 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 53 from nnoeabs.peaks (4.25, 8.28, 125.58 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.99: * HB THR 19 + H TRP 20 OK 96 100 100 96 2.7-3.9 5462=69, 2.1/54=51...(12) HA THR 17 + H TRP 20 OK 83 93 100 89 3.4-3.9 5966=33, 5967/833=28...(14) Violated in 10 structures by 0.02 A. Peak 54 from nnoeabs.peaks (1.26, 8.28, 125.58 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + H TRP 20 OK 100 100 100 100 2.1-4.0 4.2=80, 2.1/5462=73...(9) Violated in 5 structures by 0.02 A. Peak 55 from nnoeabs.peaks (8.28, 8.21, 116.61 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + H LEU 21 OK 99 100 100 99 2.5-2.9 1435=93, 833/57=39...(15) H ILE 22 + H LEU 21 OK 71 73 100 97 2.5-2.9 65=56, 5.0/2126=25...(16) Violated in 0 structures by 0.00 A. Peak 56 from nnoeabs.peaks (4.60, 8.21, 116.61 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 20 + H LEU 21 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 45 - H LEU 21 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 57 from nnoeabs.peaks (3.70, 8.21, 116.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TRP 20 + H LEU 21 OK 99 100 100 99 2.5-4.0 5465=72, 1.8/58=71...(8) HD3 PRO 30 - H LEU 21 far 0 92 0 - 7.6-10.5 Violated in 7 structures by 0.02 A. Peak 58 from nnoeabs.peaks (3.22, 8.21, 116.61 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + H LEU 21 OK 100 100 100 100 2.2-4.2 5466=83, 1.8/57=80...(9) Violated in 4 structures by 0.02 A. Peak 60 from nnoeabs.peaks (7.55, 8.21, 116.61 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + H LEU 21 OK 99 99 100 99 3.0-4.5 6394/2133=61...(8) Violated in 1 structures by 0.00 A. Peak 65 from nnoeabs.peaks (8.21, 8.30, 119.46 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 21 + H ILE 22 OK 99 100 100 99 2.5-2.9 1436=58, 3.8/68=38...(16) Violated in 0 structures by 0.00 A. Peak 66 from nnoeabs.peaks (3.38, 8.30, 119.46 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + H ILE 22 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 50 - H ILE 22 far 0 99 0 - 8.5-10.3 HB3 PHE 40 - H ILE 22 far 0 63 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 67 from nnoeabs.peaks (1.93, 8.30, 119.46 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + H ILE 22 OK 98 100 100 98 2.4-2.8 1.8/68=41, 3.8/65=33...(22) HB ILE 22 + H ILE 22 OK 88 89 100 100 2.4-2.9 2147=56, 2.1/2154=51...(18) HB2 GLU 28 - H ILE 22 far 0 78 0 - 7.8-8.9 HB3 PRO 30 - H ILE 22 far 0 81 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 68 from nnoeabs.peaks (1.05, 8.30, 119.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + H ILE 22 OK 100 100 100 100 3.3-3.7 4.6=75, 3.8/65=58...(14) HG13 ILE 34 - H ILE 22 far 0 95 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 69 from nnoeabs.peaks (2.08, 8.30, 119.46 ppm; 4.68 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + H ILE 22 OK 100 100 100 100 4.2-4.6 845/65=77, 3.0/68=73...(15) HB3 GLN 16 - H ILE 22 far 0 100 0 - 8.7-10.4 HB2 GLN 16 - H ILE 22 far 0 100 0 - 8.8-10.1 HB2 ARG 57 - H ILE 22 far 0 97 0 - 9.1-10.2 HB2 LEU 114 - H ILE 22 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 70 from nnoeabs.peaks (0.65, 8.30, 119.46 ppm; 4.48 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + H ILE 22 OK 100 100 100 100 4.4-4.7 5.0=73, 2.1/69=69...(15) QG2 VAL 26 + H ILE 22 OK 57 60 100 94 3.8-4.4 4.1/6541=46, 8230/65=30...(12) QD2 LEU 24 + H ILE 22 OK 22 98 25 89 5.4-6.8 864/1573=54...(9) QD1 LEU 45 - H ILE 22 far 0 98 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 71 from nnoeabs.peaks (0.23, 8.30, 119.46 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + H ILE 22 OK 100 100 100 100 4.5-4.6 5.0=96, 2134/3.6=88...(16) QD1 LEU 54 - H ILE 22 far 4 85 5 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 72 from nnoeabs.peaks (8.30, 8.74, 120.32 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + H THR 23 OK 100 100 100 100 3.0-3.1 1437=79, 2154/75=41...(12) H TRP 20 - H THR 23 far 0 73 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 73 from nnoeabs.peaks (4.21, 8.74, 120.32 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H THR 23 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 17 - H THR 23 far 0 85 0 - 7.6-8.8 HA VAL 26 - H THR 23 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 74 from nnoeabs.peaks (1.91, 8.74, 120.32 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 22 + H THR 23 OK 100 100 100 100 2.0-2.3 5479=64, 2.1/75=63...(13) HB2 LEU 21 - H THR 23 far 0 89 0 - 5.2-5.7 HB2 GLU 28 - H THR 23 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 75 from nnoeabs.peaks (0.92, 8.74, 120.32 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + H THR 23 OK 100 100 100 100 2.5-3.5 5480=72, 2.1/74=70...(13) QD2 LEU 27 - H THR 23 far 0 100 0 - 5.4-6.9 QD1 LEU 27 - H THR 23 far 0 100 0 - 6.6-8.1 QD1 LEU 41 - H THR 23 far 0 99 0 - 7.6-10.8 QD1 LEU 126 - H THR 23 far 0 90 0 - 8.3-19.5 Violated in 0 structures by 0.00 A. Peak 76 from nnoeabs.peaks (1.85, 8.74, 120.32 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 22 + H THR 23 OK 100 100 100 100 3.6-4.8 1.8/77=75, 2.9/74=74...(11) HB3 GLU 28 - H THR 23 far 0 81 0 - 9.2-11.3 Violated in 7 structures by 0.12 A. Peak 77 from nnoeabs.peaks (0.84, 8.74, 120.32 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 22 + H THR 23 OK 100 100 100 100 3.7-4.9 1.8/76=79, 2159/75=76...(11) HB2 ASN 118 - H THR 23 far 0 90 0 - 9.4-12.6 Violated in 18 structures by 0.37 A. Peak 78 from nnoeabs.peaks (0.80, 8.74, 120.32 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 22 + H THR 23 OK 100 100 100 100 4.2-4.4 2160/75=74, 2.1/76=71...(10) HB2 ASN 118 - H THR 23 far 0 81 0 - 9.4-12.6 Violated in 20 structures by 0.14 A. Peak 79 from nnoeabs.peaks (8.74, 8.09, 119.66 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H LEU 24 OK 100 100 100 100 2.6-2.9 1438=100, 857/81=49...(11) Violated in 0 structures by 0.00 A. Peak 80 from nnoeabs.peaks (3.94, 8.09, 119.66 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 23 + H LEU 24 OK 100 100 100 100 3.5-3.5 3.6=100 HA2 GLY 25 + H LEU 24 OK 94 100 100 94 4.9-5.2 3.0/1439=71, 3.6/6482=43...(8) Violated in 0 structures by 0.00 A. Peak 81 from nnoeabs.peaks (4.51, 8.09, 119.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 23 + H LEU 24 OK 99 100 100 99 3.7-4.1 5485=83, 2.1/5486=65...(8) HA LEU 27 - H LEU 24 far 0 81 0 - 7.2-8.2 Violated in 20 structures by 0.36 A. Peak 82 from nnoeabs.peaks (1.32, 8.09, 119.66 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + H LEU 24 OK 100 100 100 100 1.9-2.4 5486=100, 2.1/81=73...(15) QG2 THR 17 - H LEU 24 far 0 96 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 83 from nnoeabs.peaks (8.09, 7.82, 105.62 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H GLY 25 OK 100 100 100 100 2.5-2.6 1439=100, 861/85=39...(15) Violated in 0 structures by 0.00 A. Peak 84 from nnoeabs.peaks (4.10, 7.82, 105.62 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 24 + H GLY 25 OK 99 100 100 99 3.4-3.5 3.6=80, 3.0/1439=50...(17) HA3 GLY 25 + H GLY 25 OK 90 90 100 100 2.3-3.0 3.0=100 HA ARG 57 - H GLY 25 far 0 90 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 85 from nnoeabs.peaks (1.51, 7.82, 105.62 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 24 + H GLY 25 OK 100 100 100 100 2.9-3.5 4.6=75, 1.8/86=71...(14) Violated in 0 structures by 0.00 A. Peak 86 from nnoeabs.peaks (1.22, 7.82, 105.62 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + H GLY 25 OK 100 100 100 100 3.1-4.1 4.6=89, 1.8/85=84...(14) QG2 VAL 18 - H GLY 25 far 0 95 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 87 from nnoeabs.peaks (1.45, 7.82, 105.62 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + H GLY 25 OK 100 100 100 100 4.2-5.1 863/1439=74, 2.1/88=72...(10) HG3 ARG 57 + H GLY 25 OK 50 89 65 86 4.5-7.2 2198/3.6=27, 2226/88=26...(11) Violated in 15 structures by 0.11 A. Peak 88 from nnoeabs.peaks (0.66, 7.82, 105.62 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + H GLY 25 OK 100 100 100 100 4.3-4.7 2199/3.6=77, 864/1439=66...(14) QD1 LEU 21 - H GLY 25 far 0 98 0 - 6.5-7.0 QD1 LEU 45 - H GLY 25 far 0 87 0 - 9.2-12.0 Violated in 19 structures by 0.22 A. Peak 90 from nnoeabs.peaks (7.82, 7.25, 109.76 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 25 + H VAL 26 OK 99 100 100 99 2.2-2.8 1440=88, 6540/93=41...(14) Violated in 0 structures by 0.00 A. Peak 91 from nnoeabs.peaks (3.94, 7.25, 109.76 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + H VAL 26 OK 100 100 100 100 2.9-3.5 3.6=100 HA THR 23 - H VAL 26 far 0 100 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 92 from nnoeabs.peaks (4.11, 7.25, 109.76 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 25 + H VAL 26 OK 100 100 100 100 2.8-3.5 3.6=100 HA LEU 24 + H VAL 26 OK 89 90 100 98 4.3-5.2 3.6/90=59, 3.0/6496=54...(12) HA ARG 57 - H VAL 26 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 93 from nnoeabs.peaks (7.25, 6.76, 120.67 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 26 + H LEU 27 OK 99 100 100 99 1.8-2.8 1441=90, 2252/5497=31...(17) HE ARG 57 - H LEU 27 far 0 93 0 - 5.3-9.0 QE PHE 40 - H LEU 27 far 0 60 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 94 from nnoeabs.peaks (4.22, 6.76, 120.67 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 26 + H LEU 27 OK 99 100 100 99 3.2-3.5 3.6=75, 3.0/93=57...(14) HA ILE 22 + H LEU 27 OK 96 100 100 96 2.3-3.1 6423=56, 6431/876=28...(15) HA THR 17 - H LEU 27 far 0 93 0 - 9.4-10.6 HB THR 19 - H LEU 27 far 0 63 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 95 from nnoeabs.peaks (2.19, 6.76, 120.67 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + H LEU 27 OK 100 100 100 100 3.5-4.3 4.4=84, 2.1/5497=80...(13) HB VAL 49 - H LEU 27 far 0 99 0 - 9.2-10.6 Violated in 6 structures by 0.01 A. Peak 96 from nnoeabs.peaks (0.63, 6.76, 120.67 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 26 + H LEU 27 OK 98 100 100 98 1.9-2.9 5497=59, 2252/93=49...(16) QG1 VAL 26 + H LEU 27 OK 91 95 100 96 3.7-4.3 2.1/5497=49, 4.1=46...(12) QD1 LEU 21 - H LEU 27 poor 18 60 30 - 4.4-5.3 QD1 LEU 45 - H LEU 27 far 0 83 0 - 6.9-10.2 QD1 LEU 51 - H LEU 27 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 97 from nnoeabs.peaks (0.61, 6.76, 120.67 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 26 + H LEU 27 OK 96 100 100 96 3.7-4.3 2.1/5497=49, 4.1=46...(12) QG2 VAL 26 + H LEU 27 OK 92 95 100 97 1.9-2.9 5497=56, 2252/93=47...(14) QD1 LEU 51 - H LEU 27 far 0 97 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 98 from nnoeabs.peaks (6.76, 8.50, 124.97 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H GLU 28 OK 100 100 100 100 4.3-4.5 1442=98, 3.0/99=87...(9) Violated in 20 structures by 0.18 A. Peak 99 from nnoeabs.peaks (4.54, 8.50, 124.97 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 27 + H GLU 28 OK 95 100 100 95 2.2-2.8 5499=68, 3.0/101=29...(9) HB THR 23 - H GLU 28 far 0 81 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 100 from nnoeabs.peaks (1.40, 8.50, 124.97 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + H GLU 28 OK 100 100 100 100 2.1-4.4 3.0/99=81, 4.3=81...(12) HG2 LYS 31 - H GLU 28 far 0 68 0 - 9.2-14.8 Violated in 3 structures by 0.02 A. Peak 101 from nnoeabs.peaks (1.01, 8.50, 124.97 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 27 + H GLU 28 OK 100 100 100 100 2.1-4.1 3.0/99=78, 4.3=73...(11) QG1 VAL 18 - H GLU 28 far 12 78 15 - 5.1-6.4 Violated in 11 structures by 0.08 A. Peak 102 from nnoeabs.peaks (1.65, 8.50, 124.97 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 27 + H GLU 28 OK 100 100 100 100 2.0-3.9 5502=68, 3.0/101=54...(10) HB3 LEU 41 - H GLU 28 far 0 100 0 - 8.0-12.0 Violated in 6 structures by 0.03 A. Peak 103 from nnoeabs.peaks (0.93, 8.50, 124.97 ppm; 3.10 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + H GLU 28 OK 98 100 100 98 1.9-3.9 5503=53, 2.1/102=48...(14) QD2 LEU 27 + H GLU 28 OK 92 100 95 97 1.8-4.8 2.1/102=48, 2.1/5503=38...(11) QG2 ILE 22 + H GLU 28 OK 28 100 40 70 4.2-5.9 6426/1443=28...(9) QD1 LEU 41 - H GLU 28 far 0 99 0 - 6.5-10.3 QG2 VAL 49 - H GLU 28 far 0 99 0 - 8.1-10.8 Violated in 7 structures by 0.03 A. Peak 104 from nnoeabs.peaks (0.92, 8.50, 124.97 ppm; 3.10 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 27 + H GLU 28 OK 98 100 100 98 1.9-3.9 5503=53, 2.1/102=48...(14) * QD2 LEU 27 + H GLU 28 OK 92 100 95 97 1.8-4.8 2.1/102=48, 2.1/5503=38...(11) QG2 ILE 22 + H GLU 28 OK 28 100 40 70 4.2-5.9 6426/1443=28...(9) QD1 LEU 41 - H GLU 28 far 0 98 0 - 6.5-10.3 QG2 VAL 49 - H GLU 28 far 0 100 0 - 8.1-10.8 Violated in 7 structures by 0.03 A. Peak 105 from nnoeabs.peaks (8.50, 8.61, 118.55 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + H SER 29 OK 100 100 100 100 2.0-4.5 1443=100, 3.0/106=88...(9) H LYS 31 - H SER 29 far 0 100 0 - 5.7-7.7 Violated in 13 structures by 0.19 A. Peak 106 from nnoeabs.peaks (4.16, 8.61, 118.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 28 + H SER 29 OK 96 100 100 96 2.4-3.5 5505=77, 2306/107=32...(10) Violated in 19 structures by 0.38 A. Peak 107 from nnoeabs.peaks (1.90, 8.61, 118.55 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: * HB2 GLU 28 + H SER 29 OK 99 100 100 99 1.9-3.5 5506=62, 2306/106=61...(10) HB ILE 22 - H SER 29 far 0 100 0 - 5.5-7.1 HB2 LEU 21 - H SER 29 far 0 78 0 - 6.3-9.5 HB3 LYS 31 - H SER 29 far 0 85 0 - 7.9-10.3 HB VAL 50 - H SER 29 far 0 85 0 - 9.2-12.6 Violated in 8 structures by 0.03 A. Peak 108 from nnoeabs.peaks (1.87, 8.61, 118.55 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.99: * HB3 GLU 28 + H SER 29 OK 99 100 100 99 1.7-4.4 5507=68, 3.0/106=63...(7) HG12 ILE 22 + H SER 29 OK 22 81 30 90 3.6-7.0 3.2/6426=37, 2.1/6424=37...(11) HB3 LYS 31 - H SER 29 far 0 92 0 - 7.9-10.3 HB VAL 50 - H SER 29 far 0 92 0 - 9.2-12.6 Violated in 18 structures by 0.21 A. Peak 109 from nnoeabs.peaks (2.23, 8.61, 118.55 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + H SER 29 OK 98 100 100 98 2.4-4.8 3.0/107=57, 4.0/106=48...(11) HG3 GLU 28 + H SER 29 OK 98 100 100 98 1.9-4.4 3.0/107=57, 4.0/106=48...(11) Violated in 2 structures by 0.00 A. Peak 110 from nnoeabs.peaks (2.23, 8.61, 118.55 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + H SER 29 OK 98 100 100 98 2.4-4.8 3.0/107=57, 4.0/106=48...(11) * HG3 GLU 28 + H SER 29 OK 98 100 100 98 1.9-4.4 3.0/107=57, 4.0/106=48...(11) Violated in 2 structures by 0.00 A. Peak 111 from nnoeabs.peaks (4.50, 8.49, 119.53 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 30 + H LYS 31 OK 97 100 100 97 2.5-3.5 3.6=92, 6581/118=36...(7) Violated in 1 structures by 0.00 A. Peak 112 from nnoeabs.peaks (2.13, 8.49, 119.53 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + H LYS 31 OK 100 100 100 100 3.1-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 113 from nnoeabs.peaks (1.95, 8.49, 119.53 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 30 + H LYS 31 OK 100 100 100 100 1.9-3.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 114 from nnoeabs.peaks (1.61, 8.49, 119.53 ppm; 4.45 A): 6 out of 6 assignments used, quality = 1.00: HD3 LYS 31 + H LYS 31 OK 99 99 100 100 1.9-5.4 3.4/893=68, 3.0/896=67...(22) HD2 LYS 31 + H LYS 31 OK 99 99 100 100 2.1-5.7 3.4/893=68, 3.0/896=67...(22) * HG2 PRO 30 + H LYS 31 OK 95 100 100 95 2.3-4.3 3.8/111=67, 1.8/115=60...(6) HD2 LYS 32 + H LYS 31 OK 50 100 90 56 3.0-6.8 5.9/118=36, 3.5/115=21...(5) HB3 LYS 32 + H LYS 31 OK 47 68 95 72 5.2-6.2 4.0/118=61, 1.8/115=29 HD3 LYS 32 + H LYS 31 OK 24 100 45 52 4.6-7.3 5.9/118=36, 3.5/115=21 Violated in 0 structures by 0.00 A. Peak 115 from nnoeabs.peaks (1.76, 8.49, 119.53 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.94: * HG3 PRO 30 + H LYS 31 OK 89 100 100 89 3.8-5.0 2364/111=57, 5516=44...(7) HB2 LYS 32 + H LYS 31 OK 43 76 95 59 4.3-5.9 4.0/118=49, 1.8/897=9...(5) Violated in 19 structures by 0.12 A. Peak 118 from nnoeabs.peaks (8.49, 7.41, 116.61 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + H LYS 32 OK 100 100 100 100 1.8-2.6 1444=88, 2.9/119=66...(17) H GLY 2 - H LYS 32 far 0 98 0 - 6.1-43.8 H GLU 28 - H LYS 32 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 119 from nnoeabs.peaks (4.08, 7.41, 116.61 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: * HA LYS 31 + H LYS 32 OK 99 100 100 99 3.2-3.5 3.6=79, 3.0/120=48...(11) Violated in 17 structures by 0.14 A. Peak 120 from nnoeabs.peaks (1.73, 7.41, 116.61 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 31 + H LYS 32 OK 98 100 100 98 2.7-3.7 1.8/121=61, 3.0/119=58...(11) Violated in 4 structures by 0.02 A. Peak 121 from nnoeabs.peaks (1.88, 7.41, 116.61 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + H LYS 32 OK 100 100 100 100 2.6-4.4 1.8/120=86, 5519=72...(9) HB2 GLU 28 - H LYS 32 far 0 85 0 - 9.1-11.2 HB3 GLU 28 - H LYS 32 far 0 92 0 - 9.4-11.8 HB ILE 22 - H LYS 32 far 0 73 0 - 9.7-12.4 Violated in 13 structures by 0.08 A. Peak 122 from nnoeabs.peaks (1.37, 7.41, 116.61 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + H LYS 32 OK 100 100 100 100 4.5-4.9 2.9/120=88, 2399/119=86...(8) Violated in 4 structures by 0.01 A. Peak 123 from nnoeabs.peaks (1.46, 7.41, 116.61 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + H LYS 32 OK 100 100 100 100 4.4-5.1 2.9/120=88, 2400/119=83...(8) Violated in 13 structures by 0.11 A. Peak 124 from nnoeabs.peaks (1.62, 7.41, 116.61 ppm; 3.24 A): 6 out of 7 assignments used, quality = 1.00: HD2 LYS 32 + H LYS 32 OK 89 97 95 97 2.2-5.0 2.9/906=44, 2.9/905=43...(20) HG2 PRO 30 + H LYS 32 OK 88 99 100 90 2.7-4.7 2.3/6610=55, 2.3/6611=46...(8) HB3 LYS 32 + H LYS 32 OK 85 87 100 98 3.5-3.8 2505=56, 1.8/903=52...(17) HD3 LYS 32 + H LYS 32 OK 79 97 85 97 3.3-5.5 2.9/906=44, 2.9/905=43...(18) HD3 LYS 31 + H LYS 32 OK 40 100 45 88 3.2-6.6 3.4/120=40, 3.4/121=35...(9) * HD2 LYS 31 + H LYS 32 OK 31 100 35 88 3.8-6.5 3.4/120=40, 3.4/121=35...(9) HB ILE 34 - H LYS 32 far 0 68 0 - 6.1-8.6 Violated in 2 structures by 0.00 A. Peak 125 from nnoeabs.peaks (1.62, 7.41, 116.61 ppm; 3.24 A): 6 out of 7 assignments used, quality = 1.00: HD2 LYS 32 + H LYS 32 OK 89 97 95 97 2.2-5.0 2.9/906=44, 2.9/905=43...(20) HG2 PRO 30 + H LYS 32 OK 88 99 100 90 2.7-4.7 2.3/6610=55, 2.3/6611=46...(8) HB3 LYS 32 + H LYS 32 OK 85 87 100 98 3.5-3.8 2505=56, 1.8/903=52...(17) HD3 LYS 32 + H LYS 32 OK 79 97 85 97 3.3-5.5 2.9/906=44, 2.9/905=43...(18) * HD3 LYS 31 + H LYS 32 OK 40 100 45 88 3.2-6.6 3.4/120=40, 3.4/121=35...(9) HD2 LYS 31 + H LYS 32 OK 31 100 35 88 3.8-6.5 3.4/120=40, 3.4/121=35...(9) HB ILE 34 - H LYS 32 far 0 68 0 - 6.1-8.6 Violated in 2 structures by 0.00 A. Peak 128 from nnoeabs.peaks (7.41, 8.10, 116.36 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H THR 33 OK 100 100 100 100 4.3-4.4 1445=94, 2.9/129=87...(10) Violated in 20 structures by 0.06 A. Peak 129 from nnoeabs.peaks (4.42, 8.10, 116.36 ppm; 2.88 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 32 + H THR 33 OK 99 100 100 99 2.6-2.8 5526=92, 3.0/130=35...(14) HA SER 29 - H THR 33 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 130 from nnoeabs.peaks (1.79, 8.10, 116.36 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + H THR 33 OK 100 100 100 100 2.7-3.3 5527=83, 1.8/5528=67...(13) HG3 PRO 30 - H THR 33 far 0 76 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 131 from nnoeabs.peaks (1.64, 8.10, 116.36 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + H THR 33 OK 100 100 100 100 1.9-2.0 5528=77, 1.8/130=69...(12) HD3 LYS 32 + H THR 33 OK 45 60 80 95 3.2-5.7 3.5/130=45, 3.5/5528=42...(11) HD2 LYS 32 + H THR 33 OK 34 60 60 94 3.1-5.7 3.5/130=45, 3.5/5528=42...(10) HB ILE 34 - H THR 33 far 0 99 0 - 5.3-6.9 HG2 PRO 30 - H THR 33 far 0 68 0 - 5.4-6.9 HD3 LYS 31 - H THR 33 far 0 87 0 - 7.4-10.4 HD2 LYS 31 - H THR 33 far 0 87 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 132 from nnoeabs.peaks (1.22, 8.10, 116.36 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + H THR 33 OK 100 100 100 100 3.7-4.7 3.0/130=81, 1.8/133=77...(11) QG2 VAL 18 - H THR 33 far 0 97 0 - 7.6-10.4 Violated in 3 structures by 0.01 A. Peak 133 from nnoeabs.peaks (1.26, 8.10, 116.36 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + H THR 33 OK 100 100 100 100 3.8-4.7 3.0/130=81, 1.8/132=79...(11) QG2 THR 19 - H THR 33 far 0 100 0 - 8.7-12.3 Violated in 18 structures by 0.05 A. Peak 134 from nnoeabs.peaks (1.61, 8.10, 116.36 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.98: HD3 LYS 32 + H THR 33 OK 83 100 85 98 3.2-5.7 3.5/130=56, 3.5/5528=52...(11) * HD2 LYS 32 + H THR 33 OK 74 100 75 98 3.1-5.7 3.5/130=56, 3.5/5528=52...(10) HB3 LYS 32 + H THR 33 OK 60 60 100 100 1.9-2.0 1.8/130=82, 3.0/129=74...(11) HG2 PRO 30 - H THR 33 far 0 100 0 - 5.4-6.9 HD3 LYS 31 - H THR 33 far 0 97 0 - 7.4-10.4 HD2 LYS 31 - H THR 33 far 0 97 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 135 from nnoeabs.peaks (1.61, 8.10, 116.36 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.98: * HD3 LYS 32 + H THR 33 OK 83 100 85 98 3.2-5.7 3.5/130=56, 3.5/5528=52...(11) HD2 LYS 32 + H THR 33 OK 74 100 75 98 3.1-5.7 3.5/130=56, 3.5/5528=52...(10) HB3 LYS 32 + H THR 33 OK 60 60 100 100 1.9-2.0 1.8/130=82, 3.0/129=74...(11) HG2 PRO 30 - H THR 33 far 0 100 0 - 5.4-6.9 HD3 LYS 31 - H THR 33 far 0 97 0 - 7.4-10.4 HD2 LYS 31 - H THR 33 far 0 97 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 138 from nnoeabs.peaks (8.10, 8.59, 127.47 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H THR 33 + H ILE 34 OK 100 100 100 100 2.1-4.5 4.6=100 H GLY 39 - H ILE 34 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 139 from nnoeabs.peaks (3.86, 8.59, 127.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 1.00: * HA THR 33 + H ILE 34 OK 96 100 100 96 2.7-3.5 5535=83, 3.0/5536=36...(11) HB THR 33 + H ILE 34 OK 91 100 100 91 3.2-3.6 5536=64, 2.1/5537=43...(6) HB2 SER 35 - H ILE 34 far 0 100 0 - 4.7-6.5 HA GLU 15 - H ILE 34 far 0 97 0 - 6.0-9.6 HA THR 19 - H ILE 34 far 0 87 0 - 8.3-12.0 Violated in 5 structures by 0.06 A. Peak 140 from nnoeabs.peaks (3.86, 8.59, 127.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 1.00: HA THR 33 + H ILE 34 OK 96 100 100 96 2.7-3.5 5535=83, 3.0/5536=36...(11) * HB THR 33 + H ILE 34 OK 91 100 100 91 3.2-3.6 5536=64, 2.1/5537=43...(6) HB2 SER 35 - H ILE 34 far 0 100 0 - 4.7-6.5 HA GLU 15 - H ILE 34 far 0 96 0 - 6.0-9.6 HA THR 19 - H ILE 34 far 0 85 0 - 8.3-12.0 Violated in 5 structures by 0.06 A. Peak 141 from nnoeabs.peaks (1.05, 8.59, 127.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + H ILE 34 OK 98 100 100 98 2.4-3.2 5537=75, 2.1/5536=59...(8) HG13 ILE 34 + H ILE 34 OK 96 97 100 99 2.7-4.1 1.8/919=50, 2615=49...(12) Violated in 1 structures by 0.00 A. Peak 143 from nnoeabs.peaks (3.86, 7.88, 119.17 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 35 + H ASP 36 OK 100 100 100 100 3.1-4.3 4.5=100 HA GLU 15 - H ASP 36 far 5 99 5 - 6.6-8.4 HB THR 33 - H ASP 36 far 0 100 0 - 6.9-8.5 HA THR 33 - H ASP 36 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 145 from nnoeabs.peaks (4.14, 8.52, 118.38 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 37 + H GLU 38 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASN 108 - H GLU 38 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 146 from nnoeabs.peaks (1.79, 8.52, 118.38 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 37 + H GLU 38 OK 100 100 100 100 2.9-3.6 3.9=99, 2.3/5546=64...(12) HG2 GLN 42 - H GLU 38 far 0 65 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 147 from nnoeabs.peaks (2.21, 8.52, 118.38 ppm; 3.21 A): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + H GLU 38 OK 98 100 100 98 3.9-4.3 3.9=54, 1.8/146=50...(12) HG2 PRO 37 + H GLU 38 OK 92 95 100 98 1.9-2.7 5546=46, 2.3/146=45...(14) HG2 GLU 38 + H GLU 38 OK 68 71 100 95 3.1-4.5 3.0/2705=49, 3.0/2711=36...(15) HG3 GLU 38 + H GLU 38 OK 65 68 100 95 2.1-4.3 3.0/2705=49, 3.0/2711=36...(17) Violated in 0 structures by 0.00 A. Peak 148 from nnoeabs.peaks (2.20, 8.52, 118.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + H GLU 38 OK 99 100 100 99 1.9-2.7 5546=56, 2.3/146=50...(12) HB3 PRO 37 + H GLU 38 OK 94 95 100 99 3.9-4.3 3.9=62, 1.8/146=56...(12) Violated in 0 structures by 0.00 A. Peak 149 from nnoeabs.peaks (2.05, 8.52, 118.38 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + H GLU 38 OK 98 100 100 98 3.5-4.1 1.8/5546=47, 2.3/146=46...(11) HB3 GLU 38 + H GLU 38 OK 94 97 100 97 2.1-3.6 1.8/2705=68, 3.8=60...(12) HB2 GLN 16 - H GLU 38 far 0 60 0 - 9.9-11.7 Violated in 6 structures by 0.01 A. Peak 150 from nnoeabs.peaks (3.43, 8.52, 118.38 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + H GLU 38 OK 100 100 100 100 2.7-3.9 5541=100, 1.8/151=86...(12) Violated in 0 structures by 0.00 A. Peak 151 from nnoeabs.peaks (4.04, 8.52, 118.38 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + H GLU 38 OK 100 100 100 100 2.6-3.9 5542=91, 2.3/5546=68...(15) HA ALA 14 - H GLU 38 far 12 78 15 - 5.4-6.4 HA GLN 16 - H GLU 38 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 152 from nnoeabs.peaks (8.52, 8.09, 108.32 ppm; 3.09 A): 2 out of 5 assignments used, quality = 0.99: * H GLU 38 + H GLY 39 OK 97 100 100 97 2.7-2.9 1447=73, 3.0/153=42...(13) H LEU 41 + H GLY 39 OK 61 81 90 84 4.0-4.8 1585=35, 161/158=33...(9) H LEU 77 - HD22 ASN 79 far 0 57 0 - 5.9-7.1 H ARG 53 - HD22 ASN 79 far 0 41 0 - 6.7-8.6 H SER 13 - H GLY 39 far 0 83 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 153 from nnoeabs.peaks (3.76, 8.09, 108.32 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 38 + H GLY 39 OK 100 100 100 100 3.5-3.6 3.6=94, 3.0/1447=56...(13) HB3 SER 35 - H GLY 39 far 0 100 0 - 8.0-9.7 HA GLU 73 - HD22 ASN 79 far 0 53 0 - 8.2-10.9 HB2 SER 72 - HD22 ASN 79 far 0 48 0 - 8.3-11.5 HB3 SER 74 - HD22 ASN 79 far 0 41 0 - 9.0-10.8 HB2 SER 74 - HD22 ASN 79 far 0 39 0 - 9.2-11.1 HB3 SER 13 - H GLY 39 far 0 99 0 - 10.0-12.6 Violated in 17 structures by 0.03 A. Peak 154 from nnoeabs.peaks (1.94, 8.09, 108.32 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 38 + H GLY 39 OK 99 100 100 99 2.6-3.6 5549=76, 3.0/153=61...(9) HB3 GLU 69 - HD22 ASN 79 far 0 63 0 - 7.4-9.3 HB ILE 80 - HD22 ASN 79 far 0 47 0 - 7.8-8.5 HB2 GLU 64 - HD22 ASN 79 far 0 62 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 155 from nnoeabs.peaks (2.06, 8.09, 108.32 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: * HB3 GLU 38 + H GLY 39 OK 98 100 100 98 2.4-4.2 1.8/154=66, 3.0/153=55...(8) HG3 PRO 70 + HD22 ASN 79 OK 37 47 80 99 2.8-6.2 7272=65, 7273/1.7=47...(16) HG3 PRO 37 - H GLY 39 far 0 97 0 - 6.0-6.7 HB2 GLU 15 - H GLY 39 far 0 65 0 - 7.9-10.6 HB3 ARG 81 - HD22 ASN 79 far 0 60 0 - 9.4-11.1 HB ILE 63 - HD22 ASN 79 far 0 62 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 156 from nnoeabs.peaks (2.24, 8.09, 108.32 ppm; 3.93 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLU 38 + H GLY 39 OK 99 100 100 99 2.3-5.1 3.0/154=62, 4.9=51...(12) HG3 GLU 38 + H GLY 39 OK 99 100 100 99 3.5-5.1 3.0/154=62, 4.9=51...(11) HB2 PRO 70 + HD22 ASN 79 OK 62 62 100 100 3.3-5.4 2.3/7272=68, 1.8/7267=46...(20) HB3 PRO 37 - H GLY 39 far 0 71 0 - 5.5-6.3 HB2 PRO 68 - HD22 ASN 79 far 0 61 0 - 6.0-7.8 HG3 GLU 15 - H GLY 39 far 0 97 0 - 7.5-9.8 Violated in 4 structures by 0.01 A. Peak 157 from nnoeabs.peaks (2.24, 8.09, 108.32 ppm; 3.93 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLU 38 + H GLY 39 OK 99 100 100 99 2.3-5.1 3.0/154=62, 4.9=51...(12) * HG3 GLU 38 + H GLY 39 OK 99 100 100 99 3.5-5.1 3.0/154=62, 4.9=51...(11) HB2 PRO 70 + HD22 ASN 79 OK 62 63 100 100 3.3-5.4 2.3/7272=68, 1.8/7267=46...(20) HB3 PRO 37 - H GLY 39 far 0 68 0 - 5.5-6.3 HB2 PRO 68 - HD22 ASN 79 far 0 61 0 - 6.0-7.8 HG3 GLU 15 - H GLY 39 far 0 97 0 - 7.5-9.8 Violated in 4 structures by 0.01 A. Peak 158 from nnoeabs.peaks (8.09, 8.49, 123.07 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H PHE 40 OK 100 100 100 100 2.4-2.7 1448=100, 1585/161=38...(13) Violated in 0 structures by 0.00 A. Peak 159 from nnoeabs.peaks (3.60, 8.49, 123.07 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + H PHE 40 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 111 - H PHE 40 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 160 from nnoeabs.peaks (3.81, 8.49, 123.07 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H PHE 40 OK 100 100 100 100 2.9-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 161 from nnoeabs.peaks (8.49, 8.54, 122.77 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: * H PHE 40 + H LEU 41 OK 99 100 100 99 2.4-2.8 1449=60, 937/163=36...(15) H GLU 28 - H LEU 41 far 0 97 0 - 8.7-10.9 H SER 13 - H LEU 41 far 0 96 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 162 from nnoeabs.peaks (4.34, 8.54, 122.77 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H LEU 41 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 17 - H LEU 41 far 0 97 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 163 from nnoeabs.peaks (2.90, 8.54, 122.77 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PHE 40 + H LEU 41 OK 99 100 100 99 2.2-4.0 1.8/164=73, 937/161=65...(7) HE3 LYS 32 - H LEU 41 far 0 63 0 - 8.2-18.4 HB3 ASN 12 - H LEU 41 far 0 97 0 - 8.5-12.2 HE2 LYS 32 - H LEU 41 far 0 65 0 - 8.5-18.5 Violated in 3 structures by 0.01 A. Peak 164 from nnoeabs.peaks (3.35, 8.54, 122.77 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + H LEU 41 OK 100 100 100 100 2.2-4.1 5557=79, 1.8/163=77...(6) Violated in 3 structures by 0.01 A. Peak 167 from nnoeabs.peaks (7.12, 8.54, 122.77 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + H LEU 41 OK 100 100 100 100 2.4-3.8 4.5=72, 2.5/163=70...(16) Violated in 0 structures by 0.00 A. Peak 168 from nnoeabs.peaks (8.54, 8.05, 119.04 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + H GLN 42 OK 100 100 100 100 2.6-3.1 1450=100, 161/1582=42...(17) H GLU 38 - H GLN 42 far 0 81 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 169 from nnoeabs.peaks (3.64, 8.05, 119.04 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H GLN 42 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 46 - H GLN 42 far 0 99 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 170 from nnoeabs.peaks (1.98, 8.05, 119.04 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + H GLN 42 OK 100 100 100 100 2.7-4.1 4.2=80, 944/1450=58...(19) HG LEU 45 + H GLN 42 OK 74 97 80 96 4.4-7.0 8269/5565=38, 3.0/953=29...(16) HB2 LYS 46 - H GLN 42 far 0 92 0 - 6.3-8.2 HG LEU 114 - H GLN 42 far 0 100 0 - 7.3-8.9 Violated in 1 structures by 0.00 A. Peak 171 from nnoeabs.peaks (1.66, 8.05, 119.04 ppm; 3.15 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 41 + H GLN 42 OK 98 100 100 98 1.9-3.9 4.2=43, 3.1/5565=33...(20) HB3 GLN 42 + H GLN 42 OK 82 83 100 99 2.2-3.6 1.8/2827=58, 2835=57...(22) HG3 GLN 42 + H GLN 42 OK 57 60 100 96 2.0-4.6 3.0/2827=43, 3.0/2835=43...(13) HG LEU 51 - H GLN 42 far 0 78 0 - 7.8-9.4 HG LEU 27 - H GLN 42 far 0 100 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 172 from nnoeabs.peaks (1.83, 8.05, 119.04 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 41 + H GLN 42 OK 100 100 100 100 2.8-4.8 2.1/5565=81, 2.1/5566=73...(12) Violated in 13 structures by 0.10 A. Peak 173 from nnoeabs.peaks (0.89, 8.05, 119.04 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + H GLN 42 OK 99 100 100 99 1.9-4.6 5565=58, 2806/3.6=48...(17) HB2 GLN 42 + H GLN 42 OK 63 63 100 100 2.1-3.6 1.8/2835=69, 4.0=64...(22) HG13 ILE 80 - H GLN 42 far 0 83 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 174 from nnoeabs.peaks (0.93, 8.05, 119.04 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + H GLN 42 OK 98 100 100 98 2.8-4.5 2.1/5565=45, 5566=38...(20) HB2 GLN 42 + H GLN 42 OK 92 92 100 100 2.1-3.6 2827=74, 1.8/2835=64...(22) QD2 LEU 27 - H GLN 42 far 0 98 0 - 5.4-7.5 QD1 LEU 27 - H GLN 42 far 0 99 0 - 6.1-8.1 QG2 VAL 115 - H GLN 42 far 0 99 0 - 8.8-10.0 Violated in 1 structures by 0.00 A. Peak 175 from nnoeabs.peaks (8.05, 7.50, 118.06 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H ALA 43 OK 100 100 100 100 2.6-3.2 1451=91, 6817/959=41...(17) Violated in 0 structures by 0.00 A. Peak 176 from nnoeabs.peaks (3.21, 7.50, 118.06 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H ALA 43 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 177 from nnoeabs.peaks (0.92, 7.50, 118.06 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.99: * HB2 GLN 42 + H ALA 43 OK 99 100 100 99 2.0-4.1 5568=66, 1.8/5569=61...(17) QD2 LEU 41 - H ALA 43 poor 13 63 20 - 4.2-6.8 QD1 LEU 41 - H ALA 43 far 5 92 5 - 5.0-6.8 QD1 LEU 27 - H ALA 43 far 0 98 0 - 6.0-7.7 QD2 LEU 27 - H ALA 43 far 0 99 0 - 6.0-7.6 Violated in 9 structures by 0.10 A. Peak 178 from nnoeabs.peaks (1.64, 7.50, 118.06 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + H ALA 43 OK 99 100 100 99 2.7-4.1 1.8/177=68, 5569=67...(17) HB3 LEU 41 + H ALA 43 OK 55 83 75 88 4.3-5.7 4.2/175=39, 3.0/1595=37...(12) HG LEU 101 - H ALA 43 far 0 89 0 - 7.1-8.9 HG LEU 27 - H ALA 43 far 0 90 0 - 8.1-10.3 HG LEU 51 - H ALA 43 far 0 100 0 - 8.5-9.8 Violated in 8 structures by 0.06 A. Peak 179 from nnoeabs.peaks (1.76, 7.50, 118.06 ppm; 4.24 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + H ALA 43 OK 100 100 100 100 3.8-5.5 3.0/177=71, 2846/5569=61...(12) HB2 LEU 45 + H ALA 43 OK 96 99 100 96 4.8-5.6 6032/3.6=72, 4.0/1600=45...(11) HB3 LYS 46 + H ALA 43 OK 59 99 60 99 4.6-6.5 6865/3.0=49, ~6805=43...(22) HB2 PRO 37 - H ALA 43 far 0 65 0 - 8.2-9.2 Violated in 3 structures by 0.01 A. Peak 180 from nnoeabs.peaks (1.69, 7.50, 118.06 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.99: * HG3 GLN 42 + H ALA 43 OK 99 100 100 99 2.1-5.0 3.0/177=57, 3.0/5569=48...(14) HB3 LEU 41 + H ALA 43 OK 48 60 90 90 4.3-5.7 4.2/175=45, 3.0/1595=43...(11) Violated in 14 structures by 0.25 A. Peak 183 from nnoeabs.peaks (7.50, 7.95, 112.45 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + H SER 44 OK 100 100 100 100 2.4-2.9 1452=96, 959/185=57...(16) H GLY 104 - H SER 44 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 184 from nnoeabs.peaks (3.92, 7.95, 112.45 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H SER 44 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 185 from nnoeabs.peaks (1.34, 7.95, 112.45 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: * QB ALA 43 + H SER 44 OK 99 100 100 99 2.7-2.8 5573=89, 959/183=50...(15) HG3 LYS 46 - H SER 44 far 0 100 0 - 6.5-7.9 HG2 LYS 46 - H SER 44 far 0 100 0 - 6.7-8.1 QG2 THR 17 - H SER 44 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 186 from nnoeabs.peaks (7.95, 7.78, 117.28 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + H LEU 45 OK 100 100 100 100 2.3-2.5 1453=97, 963/189=38...(14) H ASP 47 + H LEU 45 OK 48 73 80 82 3.7-5.2 197/1454=36, 1456=25...(9) Violated in 0 structures by 0.00 A. Peak 187 from nnoeabs.peaks (4.07, 7.78, 117.28 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + H LEU 45 OK 100 100 100 100 3.4-3.6 3.6=100 HA TYR 102 - H LEU 45 far 0 81 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 188 from nnoeabs.peaks (3.46, 7.78, 117.28 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.96: * HB2 SER 44 + H LEU 45 OK 96 100 100 96 2.4-4.3 4.6=79, 962/1453=67...(5) HA VAL 18 - H LEU 45 far 0 76 0 - 8.1-9.9 Violated in 3 structures by 0.00 A. Peak 189 from nnoeabs.peaks (3.50, 7.78, 117.28 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: * HB3 SER 44 + H LEU 45 OK 96 100 100 96 2.8-4.1 4.6=72, 963/1453=65...(7) HA VAL 18 - H LEU 45 far 0 87 0 - 8.1-9.9 HB2 PHE 83 - H LEU 45 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 190 from nnoeabs.peaks (7.78, 6.90, 121.36 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + H LYS 46 OK 99 100 100 99 2.0-2.6 1454=91, 967/4.3=26...(16) H GLY 48 + H LYS 46 OK 67 89 95 79 3.9-6.4 207/197=31, 6854/2.9=13...(14) Violated in 0 structures by 0.00 A. Peak 191 from nnoeabs.peaks (4.59, 6.90, 121.36 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + H LYS 46 OK 100 100 100 100 3.3-3.5 3.6=100 HA ASP 47 + H LYS 46 OK 84 93 100 90 5.3-5.6 3.0/197=79, 3.6/190=30...(4) Violated in 0 structures by 0.00 A. Peak 192 from nnoeabs.peaks (1.75, 6.90, 121.36 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 46 + H LYS 46 OK 100 100 100 100 2.1-3.0 2939=77, 1.8/2929=62...(26) * HB2 LEU 45 + H LYS 46 OK 95 100 100 95 2.6-3.5 4.3=41, 4.0/1454=34...(15) HG2 GLN 42 - H LYS 46 far 0 99 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 193 from nnoeabs.peaks (1.45, 6.90, 121.36 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + H LYS 46 OK 100 100 100 100 3.7-4.4 4.3=78, 967/1454=56...(14) HD2 LYS 46 + H LYS 46 OK 64 99 65 100 4.4-5.6 1.8/978=60, 3.5/2929=60...(17) HB3 LEU 101 - H LYS 46 far 0 97 0 - 6.4-7.7 QB ALA 98 - H LYS 46 far 0 65 0 - 8.4-9.5 QB ALA 14 - H LYS 46 far 0 92 0 - 9.6-10.8 Violated in 10 structures by 0.06 A. Peak 194 from nnoeabs.peaks (1.97, 6.90, 121.36 ppm; 3.08 A): 2 out of 4 assignments used, quality = 0.86: HB2 LYS 46 + H LYS 46 OK 67 68 100 98 2.2-3.2 1.8/2939=58, 2929=51...(26) * HG LEU 45 + H LYS 46 OK 59 100 70 84 4.3-5.2 2898/1454=30...(11) HB2 LEU 41 - H LYS 46 far 0 97 0 - 6.1-7.2 HG LEU 114 - H LYS 46 far 0 99 0 - 9.4-11.2 Violated in 1 structures by 0.00 A. Peak 195 from nnoeabs.peaks (0.55, 6.90, 121.36 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + H LYS 46 OK 100 100 100 100 4.0-5.2 2.1/5582=70, 4.7/1454=59...(12) QG1 VAL 50 + H LYS 46 OK 24 96 30 82 4.9-7.0 2882/3.6=31, 969/1454=29...(8) QD2 LEU 77 - H LYS 46 far 0 87 0 - 7.2-8.4 Violated in 18 structures by 0.15 A. Peak 196 from nnoeabs.peaks (0.65, 6.90, 121.36 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + H LYS 46 OK 100 100 100 100 4.1-5.2 5582=93, 2912/1454=73...(10) QD1 LEU 51 + H LYS 46 OK 55 76 100 73 4.4-5.8 7707/7721=28...(6) QD1 LEU 21 - H LYS 46 far 0 98 0 - 6.9-7.9 QG2 VAL 26 - H LYS 46 far 0 83 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 197 from nnoeabs.peaks (6.90, 7.92, 110.25 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.98: * H LYS 46 + H ASP 47 OK 98 100 100 98 2.7-3.2 1455=52, 2939/200=47...(15) QE TYR 102 - H ASP 47 far 9 63 15 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 198 from nnoeabs.peaks (3.64, 7.92, 110.25 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 46 + H ASP 47 OK 100 100 100 100 3.4-3.6 3.6=100 HA ILE 80 - H ASP 47 far 0 100 0 - 7.4-8.9 HA LEU 41 - H ASP 47 far 0 99 0 - 7.8-9.1 HD2 PRO 70 - H ASP 47 far 0 68 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 199 from nnoeabs.peaks (2.00, 7.92, 110.25 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + H ASP 47 OK 100 100 100 100 2.0-4.1 1.8/200=85, 4.4=72...(14) HG LEU 45 - H ASP 47 far 0 68 0 - 5.8-6.9 HB2 LEU 41 - H ASP 47 far 0 92 0 - 8.6-10.0 HB3 ARG 53 - H ASP 47 far 0 71 0 - 9.6-13.1 Violated in 6 structures by 0.02 A. Peak 200 from nnoeabs.peaks (1.75, 7.92, 110.25 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.98: * HB3 LYS 46 + H ASP 47 OK 98 100 100 98 2.0-3.7 1.8/199=62, 4.4=52...(13) HB2 LEU 45 - H ASP 47 far 10 100 10 - 4.8-6.0 HG2 GLN 42 - H ASP 47 far 0 99 0 - 7.8-10.1 HB2 GLU 75 - H ASP 47 far 0 73 0 - 8.9-12.1 HB2 ARG 53 - H ASP 47 far 0 97 0 - 9.7-12.7 Violated in 4 structures by 0.02 A. Peak 201 from nnoeabs.peaks (1.33, 7.92, 110.25 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 46 + H ASP 47 OK 99 100 100 99 2.6-4.5 2.9/200=70, 2.9/199=62...(9) HG3 LYS 46 + H ASP 47 OK 99 100 100 99 3.9-5.3 2.9/200=70, 2.9/199=62...(9) QB ALA 43 - H ASP 47 far 15 100 15 - 5.5-6.6 QG2 THR 17 - H ASP 47 far 0 100 0 - 10.0-11.5 Violated in 6 structures by 0.02 A. Peak 202 from nnoeabs.peaks (1.33, 7.92, 110.25 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 46 + H ASP 47 OK 99 100 100 99 2.6-4.5 2.9/200=70, 2.9/199=62...(9) * HG3 LYS 46 + H ASP 47 OK 99 100 100 99 3.9-5.3 2.9/200=70, 2.9/199=62...(9) QB ALA 43 - H ASP 47 far 15 100 15 - 5.5-6.6 QG2 THR 17 - H ASP 47 far 0 100 0 - 10.0-11.5 Violated in 6 structures by 0.02 A. Peak 203 from nnoeabs.peaks (1.46, 7.92, 110.25 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 46 + H ASP 47 OK 95 100 95 100 3.6-6.4 3.5/200=81, 3.5/199=75...(8) HB3 LEU 45 + H ASP 47 OK 92 99 100 93 4.8-6.2 4.3/197=70, 3.0/982=37...(6) HB3 LEU 101 - H ASP 47 far 0 85 0 - 7.5-9.6 HB3 GLU 75 - H ASP 47 far 0 99 0 - 9.9-12.3 Violated in 9 structures by 0.06 A. Peak 204 from nnoeabs.peaks (1.53, 7.92, 110.25 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + H ASP 47 OK 100 100 100 100 3.7-5.3 3.5/200=88, 3.5/199=83...(8) Violated in 4 structures by 0.01 A. Peak 207 from nnoeabs.peaks (7.92, 7.77, 103.67 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.97: * H ASP 47 + H GLY 48 OK 97 100 100 97 2.5-4.2 1456=62, 983/209=42...(12) H SER 44 - H GLY 48 far 0 73 0 - 6.9-10.1 Violated in 1 structures by 0.02 A. Peak 208 from nnoeabs.peaks (4.58, 7.77, 103.67 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 47 + H GLY 48 OK 100 100 100 100 2.2-3.5 3.6=100 HA LEU 45 + H GLY 48 OK 78 93 95 88 2.9-6.1 2877=35, 982/207=28...(13) HA ASN 99 - H GLY 48 far 0 76 0 - 9.5-11.4 HA GLU 69 - H GLY 48 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 209 from nnoeabs.peaks (3.54, 7.77, 103.67 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.96: * HB2 ASP 47 + H GLY 48 OK 96 100 100 96 2.8-4.1 4.2=88, 983/207=57...(4) HA LEU 51 - H GLY 48 far 0 85 0 - 5.9-7.4 HB2 PHE 83 - H GLY 48 far 0 68 0 - 7.7-10.2 Violated in 1 structures by 0.00 A. Peak 211 from nnoeabs.peaks (7.77, 8.25, 122.68 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + H VAL 49 OK 100 100 100 100 2.7-3.3 1457=100, 207/6894=47...(9) H LEU 45 - H VAL 49 far 0 89 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 212 from nnoeabs.peaks (3.58, 8.25, 122.68 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + H VAL 49 OK 100 100 100 100 2.8-3.6 3.6=100 HD2 PRO 70 + H VAL 49 OK 35 60 75 78 5.3-6.4 7262/992=48...(6) HA LEU 51 - H VAL 49 far 0 78 0 - 6.6-7.4 HA GLU 75 - H VAL 49 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 213 from nnoeabs.peaks (4.25, 8.25, 122.68 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 48 + H VAL 49 OK 100 100 100 100 2.8-3.5 3.6=100 HA CYS 52 - H VAL 49 far 0 68 0 - 7.0-7.9 HA VAL 26 - H VAL 49 far 0 65 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 214 from nnoeabs.peaks (8.25, 8.85, 119.41 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + H VAL 50 OK 100 100 100 100 2.5-3.1 1458=100, 991/217=62...(6) H GLU 69 - H VAL 50 far 0 97 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 215 from nnoeabs.peaks (3.26, 8.85, 119.41 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H VAL 50 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 216 from nnoeabs.peaks (2.19, 8.85, 119.41 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + H VAL 50 OK 100 100 100 100 2.1-3.7 5598=84, 2.1/217=69...(9) HB VAL 26 - H VAL 50 far 10 99 10 - 5.1-6.5 HG12 ILE 80 - H VAL 50 far 0 73 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 217 from nnoeabs.peaks (0.88, 8.85, 119.41 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 49 + H VAL 50 OK 100 100 100 100 2.0-3.8 5599=74, 2.1/216=70...(9) HG13 ILE 80 - H VAL 50 far 0 95 0 - 6.5-8.0 QD2 LEU 41 - H VAL 50 far 0 99 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 218 from nnoeabs.peaks (0.92, 8.85, 119.41 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 49 + H VAL 50 OK 100 100 100 100 3.5-4.0 4.3=70, 2.1/216=68...(11) QD1 LEU 27 + H VAL 50 OK 26 99 60 44 4.4-6.2 6531/4.0=29, 6922/997=17 QD2 LEU 27 - H VAL 50 far 0 100 0 - 5.3-8.1 QD1 ILE 63 - H VAL 50 far 0 81 0 - 7.8-8.8 QD1 LEU 41 - H VAL 50 far 0 96 0 - 7.9-12.1 QD1 LEU 55 - H VAL 50 far 0 92 0 - 8.9-11.1 Violated in 2 structures by 0.01 A. Peak 219 from nnoeabs.peaks (8.85, 8.42, 117.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H LEU 51 OK 100 100 100 100 2.4-3.0 1459=96, 997/4.3=56...(6) Violated in 0 structures by 0.00 A. Peak 220 from nnoeabs.peaks (3.39, 8.42, 117.45 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H LEU 51 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 21 - H LEU 51 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 221 from nnoeabs.peaks (1.88, 8.42, 117.45 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.97: * HB VAL 50 + H LEU 51 OK 97 100 100 97 2.2-3.7 4.5=79, 995/219=50...(7) HG LEU 84 - H LEU 51 far 0 100 0 - 8.1-9.5 HG LEU 55 - H LEU 51 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 222 from nnoeabs.peaks (0.57, 8.42, 117.45 ppm; 3.60 A): 2 out of 3 assignments used, quality = 0.99: * QG1 VAL 50 + H LEU 51 OK 94 100 100 94 2.1-3.5 4.3=59, 2.1/221=54...(8) QD2 LEU 45 + H LEU 51 OK 78 96 100 82 2.7-4.9 5603=28, 8630/1002=21...(12) QD2 LEU 77 - H LEU 51 far 0 99 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 223 from nnoeabs.peaks (1.13, 8.42, 117.45 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + H LEU 51 OK 100 100 100 100 3.7-4.2 4.3=100 HB3 LEU 54 + H LEU 51 OK 31 81 40 96 5.0-6.6 6055/2.9=47, ~6052=43...(10) QD2 LEU 117 - H LEU 51 far 0 100 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 224 from nnoeabs.peaks (8.42, 7.57, 116.46 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + H CYS 52 OK 100 100 100 100 2.4-3.0 1460=98, 3.9/226=41...(10) H GLU 82 - H CYS 52 far 0 73 0 - 6.2-7.5 H ILE 63 - H CYS 52 far 0 92 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 225 from nnoeabs.peaks (3.56, 7.57, 116.46 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H CYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 48 + H CYS 52 OK 63 78 100 81 4.0-5.3 6886/5610=28...(10) HB2 ASP 47 - H CYS 52 far 0 85 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 226 from nnoeabs.peaks (1.42, 7.57, 116.46 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + H CYS 52 OK 100 100 100 100 2.3-3.5 4.6=82, 1.8/227=71...(9) HD3 LYS 65 - H CYS 52 far 0 76 0 - 8.2-13.2 QB ALA 98 - H CYS 52 far 0 100 0 - 8.4-9.6 HD2 LYS 65 - H CYS 52 far 0 76 0 - 8.8-12.0 HB3 LEU 101 - H CYS 52 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 227 from nnoeabs.peaks (0.45, 7.57, 116.46 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + H CYS 52 OK 100 100 100 100 2.2-4.0 4.6=98, 1.8/226=85...(8) Violated in 0 structures by 0.00 A. Peak 228 from nnoeabs.peaks (1.63, 7.57, 116.46 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 51 + H CYS 52 OK 100 100 100 100 4.2-5.0 2.1/5609=84, 2.1/5610=82...(10) HG2 ARG 53 + H CYS 52 OK 71 73 100 97 4.6-6.6 5.0/1461=66...(12) HG LEU 101 - H CYS 52 far 0 92 0 - 8.5-9.7 HB2 LEU 59 - H CYS 52 far 0 97 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 229 from nnoeabs.peaks (0.16, 7.57, 116.46 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + H CYS 52 OK 100 100 100 100 4.1-4.8 5609=100, 3072/3.6=87...(10) QD2 LEU 84 - H CYS 52 far 0 83 0 - 6.8-8.3 QG1 VAL 110 - H CYS 52 far 0 83 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 230 from nnoeabs.peaks (0.62, 7.57, 116.46 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + H CYS 52 OK 100 100 100 100 3.3-4.8 5610=93, 2.1/5609=75...(9) QG1 VAL 26 + H CYS 52 OK 47 97 55 87 5.1-6.7 8235/1461=54...(8) QG2 VAL 26 - H CYS 52 far 10 100 10 - 6.0-7.2 QD1 LEU 45 - H CYS 52 far 0 76 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 231 from nnoeabs.peaks (7.57, 8.54, 120.08 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + H ARG 53 OK 100 100 100 100 2.4-3.0 1461=100, 1008/4.4=37...(17) H ARG 57 - H ARG 53 far 0 78 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 232 from nnoeabs.peaks (4.22, 8.54, 120.08 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + H ARG 53 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 26 + H ARG 53 OK 24 100 25 97 5.6-6.5 3.2/8235=47...(10) HA3 GLY 48 - H ARG 53 far 0 68 0 - 6.6-7.6 HA VAL 66 - H ARG 53 far 0 99 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 233 from nnoeabs.peaks (2.45, 8.54, 120.08 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 52 + H ARG 53 OK 100 100 100 100 2.5-4.0 4.4=92, 1007/1461=62...(9) Violated in 0 structures by 0.00 A. Peak 234 from nnoeabs.peaks (3.12, 8.54, 120.08 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 CYS 52 + H ARG 53 OK 99 100 100 99 2.7-4.2 4.4=69, 1.8/233=65...(17) HD3 ARG 53 + H ARG 53 OK 81 81 100 100 2.5-4.7 3.0/3153=59, 3.0/1013=58...(20) HD3 ARG 57 - H ARG 53 far 0 99 0 - 5.5-8.9 Violated in 3 structures by 0.00 A. Peak 235 from nnoeabs.peaks (8.54, 8.94, 121.12 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H LEU 54 OK 100 100 100 100 2.4-2.9 1462=100, 1011/4.4=36...(16) Violated in 0 structures by 0.00 A. Peak 236 from nnoeabs.peaks (3.89, 8.94, 121.12 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + H LEU 54 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 ASN 79 - H LEU 54 far 0 100 0 - 6.6-9.6 HB THR 62 - H LEU 54 far 0 65 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 237 from nnoeabs.peaks (1.74, 8.94, 121.12 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + H LEU 54 OK 100 100 100 100 2.6-4.2 4.4=86, 1011/1462=63...(14) HB3 LEU 55 + H LEU 54 OK 56 73 90 85 5.2-5.8 4.0/243=56, 4.2/1634=34...(7) HG LEU 117 - H LEU 54 far 0 81 0 - 6.7-9.1 HB VAL 66 - H LEU 54 far 0 99 0 - 8.3-9.9 HB2 LEU 45 - H LEU 54 far 0 96 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 238 from nnoeabs.peaks (2.02, 8.94, 121.12 ppm; 3.98 A): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 53 + H LEU 54 OK 99 100 100 99 2.2-3.9 4.4=74, 4.0/1462=54...(14) HB2 LEU 55 + H LEU 54 OK 64 78 100 82 4.4-5.0 4.0/243=51, 4.2/1634=30...(8) HB2 GLU 56 + H LEU 54 OK 61 85 85 85 4.7-6.2 3.7/1634=33, 5616=27...(10) Violated in 0 structures by 0.00 A. Peak 239 from nnoeabs.peaks (1.61, 8.94, 121.12 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + H LEU 54 OK 100 100 100 100 4.4-5.3 5617=100, 1.8/5618=92...(12) HG LEU 51 + H LEU 54 OK 67 73 100 91 5.8-6.6 3.7/1625=80...(7) HG12 ILE 63 - H LEU 54 poor 20 99 20 - 6.8-8.4 HB2 LEU 59 - H LEU 54 far 0 93 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 240 from nnoeabs.peaks (1.83, 8.94, 121.12 ppm; 4.70 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + H LEU 54 OK 100 100 100 100 3.8-4.9 5618=91, 3153/1462=74...(10) HB3 ARG 57 + H LEU 54 OK 26 92 30 96 5.2-7.2 6075/3.0=64, ~6073=51...(7) HG13 ILE 63 + H LEU 54 OK 20 99 30 68 5.8-7.5 7132/1634=30...(7) HB2 PRO 60 - H LEU 54 far 0 73 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 243 from nnoeabs.peaks (8.94, 8.12, 118.27 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H LEU 55 OK 100 100 100 100 2.5-3.0 1463=78, 1019/245=46...(19) Violated in 0 structures by 0.00 A. Peak 244 from nnoeabs.peaks (3.75, 8.12, 118.27 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 54 + H LEU 55 OK 100 100 100 100 3.5-3.6 3.6=100 HA CYS 87 - H LEU 55 far 0 97 0 - 7.2-9.0 HA3 GLY 86 - H LEU 55 far 0 68 0 - 7.3-10.2 HB3 SER 90 - H LEU 55 far 0 93 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 245 from nnoeabs.peaks (2.33, 8.12, 118.27 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 54 + H LEU 55 OK 99 100 100 99 2.4-2.9 5622=50, 1019/243=48...(16) HG3 GLU 56 - H LEU 55 far 0 92 0 - 5.4-6.7 HB3 GLU 82 - H LEU 55 far 0 98 0 - 6.8-9.9 HB2 GLU 82 - H LEU 55 far 0 98 0 - 7.9-10.1 HB3 PRO 60 - H LEU 55 far 0 97 0 - 8.2-10.4 HB3 ASN 118 - H LEU 55 far 0 78 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 246 from nnoeabs.peaks (1.15, 8.12, 118.27 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + H LEU 55 OK 100 100 100 100 3.8-4.1 1.8/245=80, 4.6=55...(14) QD2 LEU 117 + H LEU 55 OK 65 81 90 89 3.8-6.7 8012/249=32, 7009/3.0=24...(17) QG2 VAL 50 - H LEU 55 far 0 81 0 - 7.4-8.1 Violated in 3 structures by 0.01 A. Peak 247 from nnoeabs.peaks (1.28, 8.12, 118.27 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 54 + H LEU 55 OK 100 100 100 100 2.6-3.2 2.1/249=70, 3.0/245=68...(11) QG2 ILE 80 - H LEU 55 far 0 92 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 248 from nnoeabs.peaks (0.21, 8.12, 118.27 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + H LEU 55 OK 100 100 100 100 3.7-4.1 5625=85, 2.1/247=77...(17) QD2 LEU 21 + H LEU 55 OK 71 85 90 94 5.2-5.8 6420/3.6=41, 1022/243=26...(13) Violated in 0 structures by 0.00 A. Peak 249 from nnoeabs.peaks (0.71, 8.12, 118.27 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + H LEU 55 OK 100 100 100 100 3.8-4.2 5626=74, 2.1/247=72...(16) QD1 LEU 114 - H LEU 55 far 0 89 0 - 7.1-9.0 QG1 VAL 66 - H LEU 55 far 0 97 0 - 7.5-9.2 Violated in 12 structures by 0.03 A. Peak 250 from nnoeabs.peaks (8.12, 7.62, 116.71 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 55 + H GLU 56 OK 99 100 100 99 2.5-2.9 1464=64, 3226/252=49...(16) Violated in 0 structures by 0.00 A. Peak 251 from nnoeabs.peaks (4.06, 7.62, 116.71 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + H GLU 56 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 252 from nnoeabs.peaks (2.00, 7.62, 116.71 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.94: * HB2 LEU 55 + H GLU 56 OK 94 100 100 94 2.5-3.1 4.2=58, 3.0/254=42...(14) HB3 ARG 53 - H GLU 56 far 12 78 15 - 4.7-5.7 HG2 PRO 60 - H GLU 56 far 0 99 0 - 7.9-8.6 HG LEU 45 - H GLU 56 far 0 60 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 253 from nnoeabs.peaks (1.72, 7.62, 116.71 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + H GLU 56 OK 100 100 100 100 3.9-4.3 4.2=100 HB2 ARG 53 + H GLU 56 OK 64 73 100 87 5.0-5.6 3.0/1635=60, 4.4/1634=34...(6) Violated in 0 structures by 0.00 A. Peak 254 from nnoeabs.peaks (1.88, 7.62, 116.71 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 55 + H GLU 56 OK 100 100 100 100 2.8-4.3 3.0/252=74, 4.8=66...(14) HB2 LEU 58 - H GLU 56 far 0 96 0 - 7.3-8.2 HB VAL 50 - H GLU 56 far 0 100 0 - 8.0-10.1 Violated in 5 structures by 0.01 A. Peak 255 from nnoeabs.peaks (0.94, 7.62, 116.71 ppm; 4.20 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 55 + H GLU 56 OK 100 100 100 100 3.7-4.9 2.1/254=72, 3.1/252=72...(18) QD1 ILE 63 + H GLU 56 OK 99 99 100 100 3.4-4.7 8309/252=64, 7127/250=44...(15) QD1 LEU 117 - H GLU 56 far 3 68 5 - 5.6-7.2 QG2 VAL 49 - H GLU 56 far 0 92 0 - 7.3-10.1 QD1 LEU 126 - H GLU 56 far 0 65 0 - 7.9-17.9 QD2 LEU 27 - H GLU 56 far 0 96 0 - 8.5-11.6 QD1 LEU 27 - H GLU 56 far 0 98 0 - 8.6-11.5 Violated in 1 structures by 0.00 A. Peak 256 from nnoeabs.peaks (0.85, 7.62, 116.71 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + H GLU 56 OK 100 100 100 100 2.6-4.5 4.8=100 QD1 LEU 59 + H GLU 56 OK 62 99 65 95 5.7-7.3 4.6/7081=56, 3225/3.6=32...(12) QD2 LEU 126 - H GLU 56 far 0 73 0 - 7.7-19.0 QD2 LEU 114 - H GLU 56 far 0 100 0 - 7.7-9.1 HB2 ASN 118 - H GLU 56 far 0 68 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 257 from nnoeabs.peaks (7.62, 7.59, 117.24 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H ARG 57 + H ARG 57 OK 63 63 - 100 Reference assignment not found: H GLU 56 - H ARG 57 Peak 258 from nnoeabs.peaks (4.17, 7.59, 117.24 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H ARG 57 OK 100 100 100 100 3.3-3.5 3.6=100 HA PHE 83 - H ARG 57 far 0 81 0 - 8.2-9.2 HA3 GLY 61 - H ARG 57 far 0 71 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 259 from nnoeabs.peaks (2.04, 7.59, 117.24 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.94: * HB2 GLU 56 + H ARG 57 OK 94 100 100 94 3.0-3.7 5634=41, 1.8/260=41...(15) HB3 ARG 53 - H ARG 57 far 0 85 0 - 5.0-6.7 HG3 PRO 60 - H ARG 57 far 0 99 0 - 6.2-6.7 HB ILE 63 - H ARG 57 far 0 73 0 - 7.5-8.5 Violated in 10 structures by 0.05 A. Peak 260 from nnoeabs.peaks (1.79, 7.59, 117.24 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLU 56 + H ARG 57 OK 95 100 100 95 3.6-4.0 1.8/259=65, 5635=41...(12) HB3 ARG 57 + H ARG 57 OK 82 83 100 99 2.1-3.6 1.8/1039=71, 3.7=66...(17) HB2 PRO 60 - H ARG 57 far 0 97 0 - 5.1-7.2 HG13 ILE 63 - H ARG 57 far 0 63 0 - 6.1-7.0 HB2 LEU 117 - H ARG 57 far 0 85 0 - 8.4-10.1 Violated in 4 structures by 0.01 A. Peak 261 from nnoeabs.peaks (2.25, 7.59, 117.24 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + H ARG 57 OK 100 100 100 100 4.7-5.1 3.0/259=91, 5636=62...(13) HB3 LEU 117 - H ARG 57 far 0 95 0 - 9.1-10.0 HB2 CYS 87 - H ARG 57 far 0 76 0 - 9.5-11.5 Violated in 11 structures by 0.02 A. Peak 262 from nnoeabs.peaks (2.31, 7.59, 117.24 ppm; 4.88 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLU 56 + H ARG 57 OK 100 100 100 100 4.9-5.7 3.0/259=89, 1.8/261=77...(12) HB2 LEU 54 + H ARG 57 OK 90 92 100 98 5.4-5.6 3.0/1639=76, 3.1/6976=65...(7) HB3 PRO 60 + H ARG 57 OK 44 100 60 73 5.2-7.0 3266/3.6=36, 3278/4.6=26...(9) HB3 GLU 82 - H ARG 57 far 0 73 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 263 from nnoeabs.peaks (7.59, 7.72, 117.75 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + H LEU 58 OK 100 100 100 100 2.4-3.1 1466=100, 1039/265=45...(12) H GLU 56 + H LEU 58 OK 29 63 60 78 4.2-5.1 3.6/8573=37, 4.6/1466=32...(13) H LYS 119 - H LEU 58 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 264 from nnoeabs.peaks (4.11, 7.72, 117.75 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 57 + H LEU 58 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 24 - H LEU 58 far 0 90 0 - 6.6-8.0 HA3 GLY 25 - H LEU 58 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 265 from nnoeabs.peaks (2.07, 7.72, 117.75 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + H LEU 58 OK 100 100 100 100 1.9-3.8 1.8/266=77, 4.2=70...(10) HG3 PRO 60 - H LEU 58 far 0 68 0 - 5.6-6.2 HB ILE 63 - H LEU 58 far 0 99 0 - 8.9-10.7 HG LEU 21 - H LEU 58 far 0 97 0 - 9.4-11.1 Violated in 3 structures by 0.01 A. Peak 266 from nnoeabs.peaks (1.81, 7.72, 117.75 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.99: * HB3 ARG 57 + H LEU 58 OK 99 100 100 99 2.3-3.7 1.8/265=69, 4.2=63...(11) HB3 GLU 56 - H LEU 58 far 0 83 0 - 5.5-6.6 HB2 PRO 60 - H LEU 58 far 0 98 0 - 5.5-7.6 HG13 ILE 63 - H LEU 58 far 0 99 0 - 8.0-9.3 HG3 ARG 53 - H LEU 58 far 0 92 0 - 9.2-10.6 Violated in 3 structures by 0.01 A. Peak 267 from nnoeabs.peaks (1.58, 7.72, 117.75 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 57 + H LEU 58 OK 100 100 100 100 3.6-5.0 3.0/266=76, 3.0/265=74...(9) HG LEU 126 - H LEU 58 poor 18 92 20 - 4.4-16.3 HB2 LEU 126 - H LEU 58 far 4 78 5 - 5.8-16.9 HB3 LEU 126 - H LEU 58 far 4 76 5 - 5.8-18.5 HG12 ILE 63 - H LEU 58 far 0 78 0 - 7.4-8.7 HG12 ILE 124 - H LEU 58 far 0 63 0 - 8.2-11.2 Violated in 12 structures by 0.14 A. Peak 268 from nnoeabs.peaks (1.47, 7.72, 117.75 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: * HG3 ARG 57 + H LEU 58 OK 94 100 95 99 3.6-5.3 3.0/266=59, 1.8/267=57...(11) HB3 LEU 58 + H LEU 58 OK 83 83 100 100 2.8-3.7 3.9=90, 1.8/1047=84...(17) HG LEU 24 - H LEU 58 far 0 89 0 - 6.3-8.3 HG LEU 91 - H LEU 58 far 0 78 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 271 from nnoeabs.peaks (7.72, 8.67, 119.71 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: * H LEU 58 + H LEU 59 OK 99 100 100 99 1.9-2.4 1467=87, 1049/275=37...(14) H LEU 91 - H LEU 59 far 0 73 0 - 8.0-9.6 H LEU 126 - H LEU 59 far 0 100 0 - 8.1-15.1 H ASN 118 - H LEU 59 far 0 93 0 - 8.6-10.1 H SER 90 - H LEU 59 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 272 from nnoeabs.peaks (4.25, 8.67, 119.71 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + H LEU 59 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 122 - H LEU 59 far 0 87 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 273 from nnoeabs.peaks (1.87, 8.67, 119.71 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 58 + H LEU 59 OK 99 100 100 99 4.0-4.3 1.8/274=66, 1047/271=54...(11) HG LEU 55 + H LEU 59 OK 84 96 100 88 3.9-4.4 3223/7071=31...(14) Violated in 20 structures by 0.25 A. Peak 274 from nnoeabs.peaks (1.49, 8.67, 119.71 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 58 + H LEU 59 OK 99 100 100 99 2.6-3.9 5647=60, 1.8/5646=58...(10) HG3 ARG 57 - H LEU 59 far 0 83 0 - 5.2-7.1 HG LEU 91 - H LEU 59 far 0 100 0 - 7.0-8.5 HB2 LEU 24 - H LEU 59 far 0 85 0 - 8.2-9.7 Violated in 15 structures by 0.10 A. Peak 275 from nnoeabs.peaks (1.93, 8.67, 119.71 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: * HG LEU 58 + H LEU 59 OK 99 100 100 99 2.3-4.4 1049/271=64, 3.0/274=59...(8) Violated in 16 structures by 0.45 A. Peak 276 from nnoeabs.peaks (0.99, 8.67, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + H LEU 59 OK 100 100 100 100 1.8-4.8 2.1/275=67, 3375/271=55...(18) QD1 LEU 58 + H LEU 59 OK 98 99 100 100 3.4-4.3 2.1/275=67, 3.1/274=55...(11) Violated in 1 structures by 0.01 A. Peak 277 from nnoeabs.peaks (1.00, 8.67, 119.71 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + H LEU 59 OK 100 100 100 100 3.4-4.3 2.1/275=67, 3.1/274=55...(12) QD2 LEU 58 + H LEU 59 OK 98 99 100 100 1.8-4.8 2.1/275=67, 3.1/274=55...(18) QG1 VAL 120 - H LEU 59 far 0 60 0 - 8.6-10.8 Violated in 1 structures by 0.01 A. Peak 278 from nnoeabs.peaks (4.47, 10.09, 113.12 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.88: * HA PRO 60 + H GLY 61 OK 88 100 100 88 2.2-2.6 3.5=67, 7100/285=28...(8) Violated in 0 structures by 0.00 A. Peak 279 from nnoeabs.peaks (1.80, 10.09, 113.12 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 60 + H GLY 61 OK 100 100 100 100 2.5-3.8 4.2=100 HB3 GLU 56 + H GLY 61 OK 83 97 100 85 4.0-5.6 3.0/8301=53, 3.0/280=30...(6) HG13 ILE 63 - H GLY 61 poor 14 89 25 64 5.5-6.7 1071/7121=36, 3.0/282=14...(7) HG3 ARG 53 - H GLY 61 far 0 73 0 - 8.5-12.0 HB3 ARG 57 - H GLY 61 far 0 98 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 280 from nnoeabs.peaks (2.32, 10.09, 113.12 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + H GLY 61 OK 99 100 100 99 2.2-4.0 4.2=91, 2.3/278=87...(8) HG3 GLU 56 + H GLY 61 OK 86 100 100 86 2.7-5.0 4.0/8301=39...(10) HB3 GLU 82 - H GLY 61 far 0 83 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 282 from nnoeabs.peaks (2.05, 10.09, 113.12 ppm; 4.61 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLU 56 + H GLY 61 OK 91 99 100 92 5.1-6.0 3.0/8301=62, 1.8/279=36...(8) * HG3 PRO 60 + H GLY 61 OK 89 100 100 89 4.8-5.7 3.8/278=76, 2.3/280=45...(4) HB ILE 63 + H GLY 61 OK 63 87 100 73 4.4-5.6 4.0/7121=53, 7098/285=24...(5) HG2 GLU 64 - H GLY 61 far 0 68 0 - 7.9-11.1 HB2 ARG 57 - H GLY 61 far 0 68 0 - 8.9-9.5 HB3 ARG 53 - H GLY 61 far 0 71 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 285 from nnoeabs.peaks (10.09, 8.33, 116.84 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 61 + H THR 62 OK 99 100 100 99 2.2-2.7 1468=94, 278/7100=43...(8) Violated in 0 structures by 0.00 A. Peak 286 from nnoeabs.peaks (3.79, 8.33, 116.84 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + H THR 62 OK 100 100 100 100 2.9-3.5 3.6=100 HB2 SER 90 - H THR 62 far 0 100 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 287 from nnoeabs.peaks (4.19, 8.33, 116.84 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H THR 62 OK 100 100 100 100 3.0-3.5 3.6=100 HA GLU 56 + H THR 62 OK 62 71 100 88 3.9-4.3 8299=36, 7024/7100=32...(12) HA CYS 52 - H THR 62 far 0 63 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 288 from nnoeabs.peaks (8.33, 8.44, 121.79 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + H ILE 63 OK 100 100 100 100 2.0-2.3 1469=100, 1064/290=40...(11) H CYS 87 - H ILE 63 far 0 76 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 289 from nnoeabs.peaks (3.99, 8.44, 121.79 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + H ILE 63 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 290 from nnoeabs.peaks (3.92, 8.44, 121.79 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 62 + H ILE 63 OK 98 100 100 98 2.3-2.9 5661=79, 1064/1469=58...(11) HA ARG 53 - H ILE 63 far 0 65 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 291 from nnoeabs.peaks (1.11, 8.44, 121.79 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 62 + H ILE 63 OK 100 100 100 100 3.0-3.8 4.0=100 QD2 LEU 117 - H ILE 63 far 0 68 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 292 from nnoeabs.peaks (8.44, 9.24, 127.77 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + H GLU 64 OK 100 100 100 100 4.5-4.6 4.6=100 H GLU 82 - H GLU 64 far 5 98 5 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 293 from nnoeabs.peaks (4.14, 9.24, 127.77 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 63 + H GLU 64 OK 100 100 100 100 2.1-2.2 5663=96, 3.2/295=40...(13) HA PHE 83 - H GLU 64 far 0 97 0 - 5.7-8.3 HB3 SER 78 - H GLU 64 far 0 97 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 294 from nnoeabs.peaks (2.06, 9.24, 127.77 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 63 + H GLU 64 OK 100 100 100 100 3.9-4.3 2.1/295=76, 3.0/293=71...(8) HG2 GLU 64 + H GLU 64 OK 98 99 100 100 2.6-4.7 1.8/3564=74, 3559/2.9=68...(13) HB3 ARG 81 - H GLU 64 far 0 96 0 - 8.1-11.2 HB2 GLU 56 - H GLU 64 far 0 73 0 - 8.3-9.6 Violated in 2 structures by 0.00 A. Peak 295 from nnoeabs.peaks (0.76, 9.24, 127.77 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 63 + H GLU 64 OK 100 100 100 100 2.1-2.9 5665=96, 3.2/293=60...(12) QG2 VAL 66 - H GLU 64 far 14 96 15 - 4.6-6.1 QD1 LEU 84 - H GLU 64 far 0 95 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 298 from nnoeabs.peaks (0.94, 9.24, 127.77 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + H GLU 64 OK 100 100 100 100 3.2-3.7 5668=99, 3518/295=66...(13) QD1 LEU 55 - H GLU 64 far 0 99 0 - 5.5-8.3 QG2 VAL 49 - H GLU 64 far 0 81 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 299 from nnoeabs.peaks (9.24, 7.21, 119.71 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 64 + H LYS 65 OK 99 100 100 99 1.9-2.9 1471=72, 2.9/300=44...(13) Violated in 0 structures by 0.00 A. Peak 300 from nnoeabs.peaks (4.26, 7.21, 119.71 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 64 + H LYS 65 OK 99 100 100 99 3.4-3.6 3.6=88, 2.9/299=60...(7) Violated in 13 structures by 0.04 A. Peak 301 from nnoeabs.peaks (1.94, 7.21, 119.71 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 64 + H LYS 65 OK 94 100 100 94 2.0-4.3 3.0/300=43, 4.0/299=35...(15) HB3 GLU 64 + H LYS 65 OK 94 100 100 94 1.9-4.2 3.0/300=43, 4.0/299=35...(14) HB3 ARG 85 - H LYS 65 far 0 97 0 - 6.5-9.7 HB2 ARG 85 - H LYS 65 far 0 97 0 - 7.7-10.6 HB2 ARG 81 - H LYS 65 far 0 60 0 - 8.3-10.8 Violated in 2 structures by 0.00 A. Peak 302 from nnoeabs.peaks (1.93, 7.21, 119.71 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 64 + H LYS 65 OK 94 100 100 94 2.0-4.3 3.0/300=43, 4.0/299=35...(15) * HB3 GLU 64 + H LYS 65 OK 94 100 100 94 1.9-4.2 3.0/300=43, 4.0/299=35...(14) HB3 ARG 85 - H LYS 65 far 0 96 0 - 6.5-9.7 HB2 ARG 85 - H LYS 65 far 0 96 0 - 7.7-10.6 HB2 ARG 81 - H LYS 65 far 0 65 0 - 8.3-10.8 Violated in 2 structures by 0.00 A. Peak 303 from nnoeabs.peaks (2.07, 7.21, 119.71 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 64 + H LYS 65 OK 98 100 100 98 4.1-5.2 1.8/304=64, 3559/300=61...(8) HB ILE 63 + H LYS 65 OK 88 99 90 99 4.0-6.1 2.1/7125=78, 3.0/7172=61...(8) HB3 ARG 81 - H LYS 65 far 0 83 0 - 7.9-11.3 Violated in 20 structures by 0.12 A. Peak 304 from nnoeabs.peaks (2.24, 7.21, 119.71 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H LYS 65 OK 100 100 100 100 2.9-4.5 5673=72, 3545/300=71...(10) HG2 GLU 56 - H LYS 65 far 0 98 0 - 6.8-8.5 Violated in 15 structures by 0.08 A. Peak 305 from nnoeabs.peaks (7.21, 7.96, 123.25 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 65 + H VAL 66 OK 100 100 100 100 4.0-4.5 1472=100, 3.0/306=85...(13) QD TYR 67 + H VAL 66 OK 83 93 100 89 3.7-5.4 4829/4.4=45...(12) Violated in 4 structures by 0.00 A. Peak 306 from nnoeabs.peaks (4.29, 7.96, 123.25 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H VAL 66 OK 100 100 100 100 2.1-2.5 5674=99, 3.0/1472=25...(13) HB2 SER 78 - H VAL 66 far 0 98 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 307 from nnoeabs.peaks (1.54, 7.96, 123.25 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + H VAL 66 OK 99 100 100 99 2.5-4.4 3.0/306=71, 4.7=45...(13) * HB2 LYS 65 + H VAL 66 OK 99 100 100 99 2.5-4.4 3.0/306=71, 4.7=45...(12) Violated in 4 structures by 0.02 A. Peak 308 from nnoeabs.peaks (1.54, 7.96, 123.25 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + H VAL 66 OK 99 100 100 99 2.5-4.4 3.0/306=71, 4.7=45...(13) HB2 LYS 65 + H VAL 66 OK 99 100 100 99 2.5-4.4 3.0/306=71, 4.7=45...(12) Violated in 4 structures by 0.02 A. Peak 309 from nnoeabs.peaks (0.98, 7.96, 123.25 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + H VAL 66 OK 97 100 100 97 3.4-4.6 4.0/306=50, 5677=38...(12) * HG2 LYS 65 + H VAL 66 OK 97 100 100 97 2.6-4.7 4.0/306=50, 5677=38...(12) Violated in 12 structures by 0.10 A. Peak 310 from nnoeabs.peaks (0.98, 7.96, 123.25 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + H VAL 66 OK 97 100 100 97 3.4-4.6 4.0/306=50, 5677=38...(12) HG2 LYS 65 + H VAL 66 OK 97 100 100 97 2.6-4.7 4.0/306=50, 5677=38...(12) Violated in 12 structures by 0.10 A. Peak 311 from nnoeabs.peaks (1.44, 7.96, 123.25 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 65 + H VAL 66 OK 98 100 100 98 1.9-4.1 5679=50, 1.8/5680=37...(11) * HD2 LYS 65 + H VAL 66 OK 98 100 100 98 1.9-5.1 5679=50, 1.8/5680=37...(11) HB3 GLU 75 - H VAL 66 far 0 99 0 - 8.0-11.0 Violated in 3 structures by 0.01 A. Peak 312 from nnoeabs.peaks (1.44, 7.96, 123.25 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 65 + H VAL 66 OK 98 100 100 98 1.9-4.1 5679=50, 1.8/5680=37...(11) HD2 LYS 65 + H VAL 66 OK 98 100 100 98 1.9-5.1 5679=50, 1.8/5680=37...(11) HB3 GLU 75 - H VAL 66 far 0 99 0 - 8.0-11.0 Violated in 3 structures by 0.01 A. Peak 315 from nnoeabs.peaks (7.96, 9.60, 127.29 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + H TYR 67 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 316 from nnoeabs.peaks (4.21, 9.60, 127.29 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.98: * HA VAL 66 + H TYR 67 OK 98 100 100 98 2.2-2.5 5683=87, 3.2/5685=39...(12) HA PRO 68 - H TYR 67 far 0 63 0 - 4.7-5.2 HA CYS 52 - H TYR 67 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 317 from nnoeabs.peaks (1.75, 9.60, 127.29 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 66 + H TYR 67 OK 100 100 100 100 3.9-4.3 5684=89, 2.1/5685=86...(7) HB2 GLU 75 - H TYR 67 far 6 63 10 - 4.9-8.8 HB2 ARG 53 - H TYR 67 far 0 99 0 - 8.5-11.3 HG2 ARG 71 - H TYR 67 far 0 100 0 - 9.8-12.5 HG3 ARG 71 - H TYR 67 far 0 98 0 - 9.9-12.3 Violated in 3 structures by 0.00 A. Peak 318 from nnoeabs.peaks (0.70, 9.60, 127.29 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 66 + H TYR 67 OK 100 100 100 100 2.3-2.8 5685=100, 2.1/5686=71...(15) HG3 GLU 75 - H TYR 67 far 0 99 0 - 6.0-9.2 QD1 LEU 77 - H TYR 67 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 319 from nnoeabs.peaks (0.77, 9.60, 127.29 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + H TYR 67 OK 100 100 100 100 2.2-3.1 5686=100, 2.1/5685=69...(13) QG2 ILE 63 - H TYR 67 far 5 96 5 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 320 from nnoeabs.peaks (4.18, 8.26, 117.58 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + H GLU 69 OK 100 100 100 100 3.5-3.6 3.6=98, 3.8/324=46...(12) HA VAL 66 - H GLU 69 far 0 63 0 - 7.4-8.1 Violated in 16 structures by 0.02 A. Peak 321 from nnoeabs.peaks (2.23, 8.26, 117.58 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + H GLU 69 OK 100 100 100 100 3.9-4.2 3.9=100 HB2 PRO 70 + H GLU 69 OK 53 97 55 99 5.1-6.3 3.0/7244=64, 3.0/7243=61...(14) Violated in 1 structures by 0.00 A. Peak 322 from nnoeabs.peaks (1.98, 8.26, 117.58 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 68 + H GLU 69 OK 97 100 100 97 2.8-3.4 2.3/324=56, 2.3/320=50...(9) HG2 PRO 68 + H GLU 69 OK 96 100 100 96 1.9-3.9 1.8/324=64, 5692=54...(9) HB2 ARG 71 - H GLU 69 far 0 98 0 - 7.8-9.7 Violated in 2 structures by 0.00 A. Peak 323 from nnoeabs.peaks (1.98, 8.26, 117.58 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 68 + H GLU 69 OK 97 100 100 97 2.8-3.4 2.3/324=56, 2.3/320=50...(9) * HG2 PRO 68 + H GLU 69 OK 96 100 100 96 1.9-3.9 1.8/324=64, 5692=54...(9) HB2 ARG 71 - H GLU 69 far 0 99 0 - 7.8-9.7 Violated in 2 structures by 0.00 A. Peak 324 from nnoeabs.peaks (1.87, 8.26, 117.58 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.98: * HG3 PRO 68 + H GLU 69 OK 98 100 100 98 2.1-3.6 1.8/5692=55, 5693=53...(9) Violated in 12 structures by 0.15 A. Peak 325 from nnoeabs.peaks (3.91, 8.26, 117.58 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 68 + H GLU 69 OK 98 100 100 98 3.8-3.9 2.3/324=63, 2.3/5692=51...(11) HD3 PRO 68 + H GLU 69 OK 98 100 100 98 2.6-2.8 2.3/324=63, 2.3/5692=51...(11) HB3 ASN 79 - H GLU 69 far 0 60 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 326 from nnoeabs.peaks (3.92, 8.26, 117.58 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 68 + H GLU 69 OK 98 100 100 98 2.6-2.8 2.3/324=63, 2.3/5692=51...(11) HD2 PRO 68 + H GLU 69 OK 98 100 100 98 3.8-3.9 2.3/324=63, 2.3/5692=51...(11) Violated in 0 structures by 0.00 A. Peak 327 from nnoeabs.peaks (4.48, 9.10, 121.85 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 71 + H ARG 71 OK 98 100 100 98 2.3-2.9 3.0=87, 3.0/1108=31...(15) * HA PRO 70 + H ARG 71 OK 87 100 100 87 2.2-3.6 3.5=50, 2.3/329=33...(17) Violated in 0 structures by 0.00 A. Peak 328 from nnoeabs.peaks (2.24, 9.10, 121.85 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + H ARG 71 OK 100 100 100 100 2.7-4.0 3.9=100 HB2 PRO 68 - H ARG 71 far 0 97 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 329 from nnoeabs.peaks (2.10, 9.10, 121.85 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + H ARG 71 OK 100 100 100 100 2.0-3.8 3.9=100 HG3 GLU 69 - H ARG 71 far 0 95 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 331 from nnoeabs.peaks (2.04, 9.10, 121.85 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.98: * HG3 PRO 70 + H ARG 71 OK 98 100 100 98 3.5-5.2 2.3/329=84, 5700=67...(10) Violated in 19 structures by 0.13 A. Peak 334 from nnoeabs.peaks (9.10, 7.42, 111.59 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.98: * H ARG 71 + H SER 72 OK 98 100 100 98 1.9-2.8 1474=83, 1108/4.3=30...(12) Violated in 0 structures by 0.00 A. Peak 335 from nnoeabs.peaks (4.48, 7.42, 111.59 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + H SER 72 OK 99 100 100 99 3.1-3.6 3.6=95, 3.0/334=58...(10) HA PRO 70 + H SER 72 OK 79 100 100 79 3.8-5.0 3.5/334=49, 2.3/7269=18...(11) HA LEU 101 - HE21 GLN 105 far 0 89 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 336 from nnoeabs.peaks (1.97, 7.42, 111.59 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + H SER 72 OK 99 100 100 99 2.0-4.5 4.3=90, 1108/334=64...(8) HB3 GLN 103 + HE21 GLN 105 OK 34 88 100 38 2.7-5.7 7781/6.3=25, 1.8/7270=13 HG2 PRO 68 - H SER 72 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 337 from nnoeabs.peaks (1.73, 7.42, 111.59 ppm; 3.57 A): 3 out of 4 assignments used, quality = 0.99: * HB3 ARG 71 + H SER 72 OK 94 100 100 94 1.9-4.6 4.3=56, 3854/334=47...(7) HG2 ARG 71 + H SER 72 OK 77 92 95 88 1.9-5.1 4.7=43, 3.0/336=34...(7) HG3 ARG 71 + H SER 72 OK 53 63 95 88 3.4-5.7 4.7=43, 3.0/336=34...(7) HB3 LEU 77 - H SER 72 far 0 87 0 - 9.0-11.2 Violated in 3 structures by 0.01 A. Peak 338 from nnoeabs.peaks (1.74, 7.42, 111.59 ppm; 3.57 A): 3 out of 6 assignments used, quality = 1.00: HB3 ARG 71 + H SER 72 OK 86 92 100 94 1.9-4.6 4.3=56, 4.0/334=44...(7) * HG2 ARG 71 + H SER 72 OK 84 100 95 88 1.9-5.1 4.7=43, 3.0/336=34...(7) HG3 ARG 71 + H SER 72 OK 79 95 95 88 3.4-5.7 4.7=43, 3.0/336=34...(7) HD2 LYS 109 - HE21 GLN 105 far 0 73 0 - 7.0-13.6 HD3 LYS 109 - HE21 GLN 105 far 0 67 0 - 7.4-13.3 HG2 GLN 42 - HE21 GLN 105 far 0 79 0 - 9.7-12.6 Violated in 3 structures by 0.01 A. Peak 339 from nnoeabs.peaks (1.76, 7.42, 111.59 ppm; 3.48 A): 4 out of 7 assignments used, quality = 0.99: * HG3 ARG 71 + H SER 72 OK 83 100 95 87 3.4-5.7 4.7=40, 3.0/336=32...(9) HB2 GLU 75 + H SER 72 OK 71 85 90 93 2.6-5.4 1.8/7284=54, 3.0/7285=31...(10) HG2 ARG 71 + H SER 72 OK 61 95 75 86 1.9-5.1 4.7=40, 3.0/336=32...(7) HB3 ARG 71 + H SER 72 OK 58 63 100 92 1.9-4.6 4.3=52, 4.0/334=42...(7) HD2 LYS 109 - HE21 GLN 105 far 0 90 0 - 7.0-13.6 HD3 LYS 109 - HE21 GLN 105 far 0 88 0 - 7.4-13.3 HG2 GLN 42 - HE21 GLN 105 far 0 92 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 343 from nnoeabs.peaks (4.72, 9.17, 123.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + H GLU 73 OK 100 100 100 100 2.1-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 344 from nnoeabs.peaks (3.77, 9.17, 123.84 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: * HB2 SER 72 + H GLU 73 OK 95 100 100 95 2.8-4.5 4.5=91, 7282/4.6=42 HB2 SER 74 + H GLU 73 OK 67 99 100 67 4.3-4.9 4.0/346=49, 3904/4.5=17...(4) HB3 SER 74 - H GLU 73 poor 17 100 30 57 4.7-6.4 4.0/346=49, 3896/3.6=7 Violated in 0 structures by 0.00 A. Peak 345 from nnoeabs.peaks (4.14, 9.17, 123.84 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + H GLU 73 OK 100 100 100 100 1.9-3.8 4.5=100 HB3 SER 78 - H GLU 73 far 0 96 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 346 from nnoeabs.peaks (9.17, 8.35, 111.98 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + H SER 74 OK 100 100 100 100 2.4-3.0 4.6=94, 4.1/349=62...(11) Violated in 0 structures by 0.00 A. Peak 347 from nnoeabs.peaks (3.74, 8.35, 111.98 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H SER 74 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 348 from nnoeabs.peaks (2.19, 8.35, 111.98 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + H SER 74 OK 100 100 100 100 3.7-4.1 4.2=90, 1.8/349=83...(6) HG12 ILE 80 - H SER 74 far 0 65 0 - 9.5-11.2 Violated in 4 structures by 0.00 A. Peak 349 from nnoeabs.peaks (1.91, 8.35, 111.98 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.96: * HB3 GLU 73 + H SER 74 OK 96 100 100 96 2.4-3.9 4.2=70, 1.8/348=65...(6) HG LEU 58 - H GLY 125 far 0 48 0 - 8.1-12.3 HB ILE 80 - H SER 74 far 0 97 0 - 9.7-10.6 HB2 ARG 81 - H SER 74 far 0 100 0 - 9.9-11.7 Violated in 6 structures by 0.03 A. Peak 350 from nnoeabs.peaks (1.84, 8.35, 111.98 ppm; 3.92 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + H SER 74 OK 97 100 100 97 1.9-4.2 2.9/349=63, 2.9/348=57...(9) HG3 GLU 73 + H SER 74 OK 97 100 100 97 2.4-5.1 2.9/349=63, 2.9/348=57...(9) HG2 GLU 75 + H SER 74 OK 47 71 95 69 3.9-5.5 5.1/352=34, 1.8/7297=23...(11) Violated in 0 structures by 0.00 A. Peak 351 from nnoeabs.peaks (1.84, 8.35, 111.98 ppm; 3.92 A): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 73 + H SER 74 OK 97 100 100 97 1.9-4.2 2.9/349=63, 2.9/348=57...(9) * HG3 GLU 73 + H SER 74 OK 97 100 100 97 2.4-5.1 2.9/349=63, 2.9/348=57...(9) HG2 GLU 75 + H SER 74 OK 43 68 95 67 3.9-5.5 5.1/352=34, 1.8/7297=23...(10) Violated in 0 structures by 0.00 A. Peak 352 from nnoeabs.peaks (8.35, 7.40, 122.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.98: * H SER 74 + H GLU 75 OK 98 100 100 98 2.3-3.0 1477=81, 3.6/1643=44...(13) H ILE 80 - H GLU 75 far 0 63 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 353 from nnoeabs.peaks (3.95, 7.40, 122.83 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H GLU 75 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 354 from nnoeabs.peaks (3.78, 7.40, 122.83 ppm; 3.52 A): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 74 + H GLU 75 OK 91 100 100 91 2.5-3.9 4.6=45, 4.0/352=37...(13) HB3 SER 74 + H GLU 75 OK 91 100 100 91 2.6-3.6 4.6=45, 4.0/352=37...(12) HB2 SER 72 + H GLU 75 OK 73 99 100 73 2.1-5.0 7286/1130=27...(7) Violated in 0 structures by 0.00 A. Peak 355 from nnoeabs.peaks (3.78, 7.40, 122.83 ppm; 3.52 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 74 + H GLU 75 OK 91 100 100 91 2.5-3.9 4.6=45, 4.0/352=37...(13) * HB3 SER 74 + H GLU 75 OK 91 100 100 91 2.6-3.6 4.6=45, 4.0/352=37...(12) HB2 SER 72 + H GLU 75 OK 73 100 100 73 2.1-5.0 7286/1130=27...(7) Violated in 0 structures by 0.00 A. Peak 356 from nnoeabs.peaks (7.40, 7.56, 117.77 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 75 + H CYS 76 OK 100 100 100 100 2.3-2.8 1478=94, 1130/358=38...(19) H SER 72 - H CYS 76 poor 19 76 25 - 4.3-5.7 HD21 ASN 79 - H CYS 76 far 5 97 5 - 4.7-6.8 H PHE 96 - H SER 113 far 0 91 0 - 6.0-7.9 HE21 GLN 16 - H SER 113 far 0 62 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 357 from nnoeabs.peaks (3.58, 7.56, 117.77 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 75 + H CYS 76 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 111 + H SER 113 OK 65 66 100 98 4.0-4.5 3.6/1515=59, 2.9/1752=53...(13) HA2 GLY 48 - H CYS 76 far 0 100 0 - 6.0-9.5 HD2 PRO 70 - H CYS 76 far 0 68 0 - 6.6-8.1 HA LEU 51 - H SER 113 far 0 59 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 358 from nnoeabs.peaks (1.78, 7.56, 117.77 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.97: * HB2 GLU 75 + H CYS 76 OK 97 100 100 97 2.5-4.1 4.3=86, 1130/356=63...(8) HB2 LEU 117 - H SER 113 far 0 91 0 - 6.4-8.5 HD3 LYS 109 - H SER 113 far 0 87 0 - 6.7-9.2 HD2 LYS 109 - H SER 113 far 0 83 0 - 6.7-9.3 HG3 ARG 71 - H CYS 76 far 0 85 0 - 7.8-9.8 HG LEU 117 - H SER 113 far 0 83 0 - 7.9-9.8 HB3 LYS 46 - H CYS 76 far 0 73 0 - 8.8-11.1 HB2 LEU 45 - H SER 113 far 0 66 0 - 9.4-10.4 HG2 GLN 42 - H SER 113 far 0 78 0 - 9.9-12.7 Violated in 2 structures by 0.00 A. Peak 359 from nnoeabs.peaks (1.45, 7.56, 117.77 ppm; 4.51 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 75 + H CYS 76 OK 100 100 100 100 2.8-4.2 4.3=100 QB ALA 98 - H CYS 76 far 0 65 0 - 6.9-7.6 HB3 LEU 101 - H SER 113 far 0 85 0 - 7.7-10.2 HB2 LEU 93 - H SER 113 far 0 80 0 - 7.9-9.9 QB ALA 14 - H SER 113 far 0 80 0 - 8.0-8.8 HD2 LYS 46 - H CYS 76 far 0 99 0 - 8.0-11.7 HD2 LYS 65 - H CYS 76 far 0 99 0 - 8.4-13.2 HB3 LEU 45 - H SER 113 far 0 92 0 - 8.8-10.1 HD3 LYS 65 - H CYS 76 far 0 99 0 - 9.5-14.3 HG2 LYS 119 - H SER 113 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 360 from nnoeabs.peaks (1.81, 7.56, 117.77 ppm; 4.25 A): 3 out of 5 assignments used, quality = 0.92: * HG2 GLU 75 + H CYS 76 OK 78 100 100 78 2.3-4.5 1132/356=56, 1.8/361=26...(7) HG2 GLU 73 + H CYS 76 OK 42 71 80 74 5.2-6.3 4.1/1648=50, 4.9/1647=23...(5) HG3 GLU 73 + H CYS 76 OK 37 68 75 72 4.7-6.6 4.1/1648=50, 4.9/1647=23...(5) HG LEU 41 - H SER 113 far 0 73 0 - 8.8-11.8 HB2 GLU 69 - H CYS 76 far 0 83 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 361 from nnoeabs.peaks (0.70, 7.56, 117.77 ppm; 4.55 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H CYS 76 OK 94 100 100 94 3.5-5.2 3.0/358=73, 5.1/356=51...(7) QD1 LEU 77 + H CYS 76 OK 91 93 100 98 4.6-5.6 1144/1479=60...(12) QD1 LEU 114 + H SER 113 OK 68 68 100 99 5.1-5.6 2.1/7929=57, 4.4/576=57...(15) QD2 LEU 54 - H SER 113 far 0 91 0 - 6.8-7.7 QG1 VAL 66 - H CYS 76 far 0 99 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 362 from nnoeabs.peaks (7.56, 8.51, 117.70 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + H LEU 77 OK 100 100 100 100 2.4-2.8 1479=100, 1136/364=45...(10) H CYS 52 - H LEU 77 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 363 from nnoeabs.peaks (4.36, 8.51, 117.70 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H LEU 77 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 364 from nnoeabs.peaks (2.82, 8.51, 117.70 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.99: * HB2 CYS 76 + H LEU 77 OK 99 100 100 99 2.8-4.1 1.8/365=77, 4.7=65...(10) HB2 ASN 79 - H LEU 77 far 0 73 0 - 5.8-7.7 HB2 TYR 67 - H LEU 77 far 0 83 0 - 6.2-7.6 HB3 TYR 67 - H LEU 77 far 0 83 0 - 6.6-8.9 HB2 ASN 99 - H LEU 77 far 0 78 0 - 9.5-11.4 Violated in 1 structures by 0.00 A. Peak 365 from nnoeabs.peaks (3.11, 8.51, 117.70 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: * HB3 CYS 76 + H LEU 77 OK 99 100 100 99 2.9-4.2 5726=82, 1.8/364=73...(5) HD3 ARG 81 - H LEU 77 far 0 90 0 - 6.1-10.0 HB3 CYS 52 - H LEU 77 far 0 100 0 - 9.5-12.0 Violated in 4 structures by 0.03 A. Peak 366 from nnoeabs.peaks (8.51, 8.07, 113.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + H SER 78 OK 100 100 100 100 2.3-2.4 1480=94, 1142/370=43...(11) H LEU 84 - H SER 78 far 0 93 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 367 from nnoeabs.peaks (3.84, 8.07, 113.93 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H SER 78 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 368 from nnoeabs.peaks (1.19, 8.07, 113.93 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + H SER 78 OK 100 100 100 100 2.7-4.1 4.3=79, 1.8/369=77...(8) Violated in 7 structures by 0.02 A. Peak 369 from nnoeabs.peaks (1.71, 8.07, 113.93 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + H SER 78 OK 100 100 100 100 2.6-4.0 4.3=76, 1.8/368=74...(10) HB3 ARG 71 - H SER 78 far 0 87 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 370 from nnoeabs.peaks (1.23, 8.07, 113.93 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + H SER 78 OK 100 100 100 100 4.1-4.4 1142/366=64, 3.0/369=62...(10) Violated in 20 structures by 0.17 A. Peak 371 from nnoeabs.peaks (0.57, 8.07, 113.93 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + H SER 78 OK 100 100 100 100 4.6-4.9 5731=97, 2.1/370=90...(9) Violated in 4 structures by 0.01 A. Peak 372 from nnoeabs.peaks (0.69, 8.07, 113.93 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + H SER 78 OK 100 100 100 100 4.4-4.6 2.1/370=78, 5732=70...(11) HG3 GLU 75 + H SER 78 OK 29 93 40 79 4.8-7.1 3.6/1657=55...(6) QG1 VAL 66 - H SER 78 far 0 99 0 - 7.0-9.4 Violated in 18 structures by 0.09 A. Peak 373 from nnoeabs.peaks (8.07, 7.84, 119.43 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H SER 78 + H ASN 79 OK 99 100 100 99 2.9-3.1 1481=87, 1148/376=46...(9) Violated in 0 structures by 0.00 A. Peak 374 from nnoeabs.peaks (4.17, 7.84, 119.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 78 + H ASN 79 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 68 - H ASN 79 far 0 85 0 - 7.8-9.8 HA PHE 83 - H ASN 79 far 0 83 0 - 8.5-9.5 HB3 SER 72 - H ASN 79 far 0 60 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 375 from nnoeabs.peaks (4.30, 7.84, 119.43 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.97: * HB2 SER 78 + H ASN 79 OK 97 100 100 97 2.2-2.5 1.8/376=70, 5734=55...(6) HA LYS 65 - H ASN 79 far 0 98 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 376 from nnoeabs.peaks (4.13, 7.84, 119.43 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.99: * HB3 SER 78 + H ASN 79 OK 99 100 100 99 3.4-3.7 1.8/375=75, 4035/3.6=63...(8) HA ALA 98 - H ASN 79 far 0 97 0 - 8.2-9.0 HA PHE 83 - H ASN 79 far 0 81 0 - 8.5-9.5 HB3 SER 72 - H ASN 79 far 0 96 0 - 8.6-11.2 HA ILE 63 - H ASN 79 far 0 97 0 - 9.4-10.7 Violated in 16 structures by 0.06 A. Peak 377 from nnoeabs.peaks (7.84, 8.37, 119.47 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 79 + H ILE 80 OK 100 100 100 100 2.5-2.9 1482=100, 1152/380=47...(17) H PHE 83 + H ILE 80 OK 74 99 80 94 4.7-5.4 1682/3.0=49, 398/1669=48...(11) HD21 ASN 99 - H ILE 80 far 0 97 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 378 from nnoeabs.peaks (4.55, 8.37, 119.47 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 79 + H ILE 80 OK 100 100 100 100 3.4-3.5 3.5=100 HA GLU 82 - H ILE 80 far 0 100 0 - 6.4-6.9 HA ASN 99 - H ILE 80 far 0 97 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 379 from nnoeabs.peaks (2.84, 8.37, 119.47 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + H ILE 80 OK 100 100 100 100 2.6-4.0 1.8/380=78, 4.5=74...(11) HG CYS 52 + H ILE 80 OK 34 98 70 50 4.4-7.9 4046/3.5=15, 7427/3.0=14...(7) HB2 TYR 67 - H ILE 80 far 0 100 0 - 5.7-7.8 HB2 CYS 76 - H ILE 80 far 0 73 0 - 5.9-7.3 HB3 TYR 67 - H ILE 80 far 0 100 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 380 from nnoeabs.peaks (3.88, 8.37, 119.47 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 79 + H ILE 80 OK 99 100 100 99 2.5-3.9 4.5=69, 1152/1482=60...(10) Violated in 0 structures by 0.00 A. Peak 381 from nnoeabs.peaks (7.41, 8.37, 119.47 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + H ILE 80 OK 100 100 100 100 3.8-4.9 3.5/380=85, 1153/1482=80...(9) H GLU 75 - H ILE 80 far 0 97 0 - 8.2-8.7 H PHE 96 - H ILE 80 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 383 from nnoeabs.peaks (8.37, 9.06, 117.40 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H ARG 81 OK 100 100 100 100 2.6-3.1 1483=100, 1669/390=53...(15) Violated in 0 structures by 0.00 A. Peak 384 from nnoeabs.peaks (3.64, 9.06, 117.40 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + H ARG 81 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 46 - H ARG 81 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 385 from nnoeabs.peaks (1.92, 9.06, 117.40 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 80 + H ARG 81 OK 97 100 100 97 2.0-2.6 5740=51, 3.9/1483=34...(20) HB2 ARG 81 + H ARG 81 OK 92 93 100 99 2.1-2.5 4112=62, 1.8/1165=57...(20) HB2 LEU 84 - H ARG 81 far 13 85 15 - 4.7-7.2 HB2 ARG 85 - H ARG 81 far 0 71 0 - 6.6-7.6 HB3 ARG 85 - H ARG 81 far 0 71 0 - 6.7-8.7 HB2 GLU 64 - H ARG 81 far 0 92 0 - 8.6-12.7 HB3 GLU 73 - H ARG 81 far 0 97 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 386 from nnoeabs.peaks (1.27, 9.06, 117.40 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + H ARG 81 OK 100 100 100 100 2.8-3.5 4.4=74, 2.1/5740=66...(16) QD1 ILE 80 + H ARG 81 OK 100 100 100 100 3.9-4.4 5744=60, 3.2/5740=53...(17) Violated in 0 structures by 0.00 A. Peak 387 from nnoeabs.peaks (2.16, 9.06, 117.40 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 80 + H ARG 81 OK 100 100 100 100 4.0-4.8 2.1/5744=85, 3.0/5740=84...(12) HB2 GLU 73 - H ARG 81 far 0 65 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 389 from nnoeabs.peaks (1.27, 9.06, 117.40 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 80 + H ARG 81 OK 100 100 100 100 2.8-3.5 4.4=74, 2.1/5740=66...(16) * QD1 ILE 80 + H ARG 81 OK 100 100 100 100 3.9-4.4 5744=60, 3.2/5740=53...(17) Violated in 0 structures by 0.00 A. Peak 390 from nnoeabs.peaks (9.06, 8.45, 124.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 81 + H GLU 82 OK 99 100 100 99 2.4-2.9 1484=83, 1483/1669=44...(17) Violated in 0 structures by 0.00 A. Peak 391 from nnoeabs.peaks (3.99, 8.45, 124.13 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H GLU 82 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 392 from nnoeabs.peaks (1.91, 8.45, 124.13 ppm; 3.93 A): 4 out of 7 assignments used, quality = 1.00: * HB2 ARG 81 + H GLU 82 OK 99 100 100 99 2.5-3.6 4.3=78, 1.8/393=68...(13) HB ILE 80 + H GLU 82 OK 85 93 100 92 4.3-4.8 3.9/1669=48, 5740/390=45...(13) HG LEU 84 + H GLU 82 OK 60 83 95 76 4.5-5.4 4253/1686=35...(7) HB2 LEU 84 + H GLU 82 OK 28 100 35 80 4.6-7.2 6135/3.6=44, 4.0/1686=43...(7) HB2 GLU 64 - H GLU 82 far 0 60 0 - 6.1-10.2 HB3 GLU 64 - H GLU 82 far 0 65 0 - 7.8-11.0 HG LEU 55 - H GLU 82 far 0 73 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 393 from nnoeabs.peaks (2.05, 8.45, 124.13 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 81 + H GLU 82 OK 99 100 100 99 2.9-4.0 4.3=95, 1165/390=60...(9) HB ILE 63 - H GLU 82 far 0 96 0 - 8.2-10.1 HG2 GLU 64 - H GLU 82 far 0 83 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 396 from nnoeabs.peaks (3.20, 8.45, 124.13 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 81 + H GLU 82 OK 99 100 100 99 3.3-5.8 3.5/393=76, 4145/3.6=71...(10) HB3 PHE 83 + H GLU 82 OK 98 99 100 99 4.5-6.0 1179/398=83...(9) HD2 ARG 53 - H GLU 82 far 0 71 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 398 from nnoeabs.peaks (8.45, 7.84, 121.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.98: * H GLU 82 + H PHE 83 OK 98 100 100 98 2.6-3.0 1485=51, 1686/1486=40...(19) H LEU 51 - H PHE 83 far 0 73 0 - 6.6-7.8 H ILE 63 - H PHE 83 far 0 98 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 399 from nnoeabs.peaks (4.54, 7.84, 121.12 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H PHE 83 OK 100 100 100 100 3.4-3.6 3.6=100 HA ASN 79 + H PHE 83 OK 99 100 100 99 3.9-5.0 6119/398=57, 6124=50...(14) HA THR 95 - H PHE 83 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 400 from nnoeabs.peaks (2.34, 7.84, 121.12 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: * HB2 GLU 82 + H PHE 83 OK 93 100 100 93 2.4-3.9 4.3=63, 3.7/398=47...(11) HB3 GLU 82 + H PHE 83 OK 92 100 100 92 2.5-3.8 4.3=63, 3.7/398=47...(10) HB2 LEU 54 - H PHE 83 far 0 98 0 - 7.3-9.0 HG3 GLU 56 - H PHE 83 far 0 73 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 401 from nnoeabs.peaks (2.34, 7.84, 121.12 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: HB2 GLU 82 + H PHE 83 OK 93 100 100 93 2.4-3.9 4.3=63, 3.7/398=47...(11) * HB3 GLU 82 + H PHE 83 OK 92 100 100 92 2.5-3.8 4.3=63, 3.7/398=47...(10) HB2 LEU 54 - H PHE 83 far 0 98 0 - 7.3-9.0 HG3 GLU 56 - H PHE 83 far 0 73 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 402 from nnoeabs.peaks (2.52, 7.84, 121.12 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 82 + H PHE 83 OK 99 100 100 99 3.5-5.2 1174/398=77...(10) Violated in 2 structures by 0.00 A. Peak 404 from nnoeabs.peaks (7.84, 8.49, 120.20 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + H LEU 84 OK 100 100 100 100 2.2-2.8 1486=100, 398/1686=46...(18) H GLY 88 - H LEU 84 far 0 93 0 - 5.5-6.4 H ASN 79 - H LEU 84 far 0 99 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 405 from nnoeabs.peaks (4.15, 8.49, 120.20 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 83 + H LEU 84 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 98 - H LEU 84 far 0 97 0 - 7.1-8.0 HA ILE 63 - H LEU 84 far 0 97 0 - 7.5-8.8 HA SER 78 - H LEU 84 far 0 83 0 - 7.7-8.2 HB2 SER 113 - H LEU 84 far 0 100 0 - 7.7-9.1 HB3 SER 78 - H LEU 84 far 0 81 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 406 from nnoeabs.peaks (3.52, 8.49, 120.20 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + H LEU 84 OK 97 100 100 97 2.6-4.3 1178/1486=49, 2.5/410=45...(16) HA LEU 84 + H LEU 84 OK 90 90 100 100 2.8-2.9 2.9=100 HB2 PHE 96 - H LEU 84 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 407 from nnoeabs.peaks (3.21, 8.49, 120.20 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + H LEU 84 OK 100 100 100 100 2.5-4.3 5759=86, 2.5/410=69...(10) HD2 ARG 81 - H LEU 84 poor 19 99 30 63 4.9-7.5 4145/1687=44...(5) Violated in 1 structures by 0.00 A. Peak 410 from nnoeabs.peaks (7.11, 8.49, 120.20 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + H LEU 84 OK 100 100 100 100 2.5-4.2 4.6=78, 2.5/5759=62...(11) H LEU 93 - H LEU 84 far 0 78 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 411 from nnoeabs.peaks (8.49, 8.75, 122.77 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H ARG 85 OK 100 100 100 100 2.4-2.9 1487=86, 1689/418=44...(12) Violated in 0 structures by 0.00 A. Peak 412 from nnoeabs.peaks (3.50, 8.75, 122.77 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H ARG 85 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 PHE 83 - H ARG 85 poor 20 90 25 87 5.2-6.5 4.5/411=50, 4.0/1684=39...(9) Violated in 0 structures by 0.00 A. Peak 413 from nnoeabs.peaks (1.90, 8.75, 122.77 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.99: * HB2 LEU 84 + H ARG 85 OK 94 100 100 94 2.4-4.0 4.3=45, 1.8/414=38...(10) HG LEU 84 + H ARG 85 OK 83 92 100 90 3.6-4.5 2.1/417=40, 2.1/416=35...(8) HB2 ARG 81 - H ARG 85 far 0 100 0 - 5.1-6.1 HB ILE 80 - H ARG 85 far 0 85 0 - 7.3-8.1 HG LEU 55 - H ARG 85 far 0 85 0 - 8.0-10.0 Violated in 7 structures by 0.02 A. Peak 414 from nnoeabs.peaks (1.31, 8.75, 122.77 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 84 + H ARG 85 OK 100 100 100 100 2.1-3.9 4.3=82, 3.1/417=52...(8) HG CYS 87 + H ARG 85 OK 35 100 45 77 4.2-6.9 7525/1701=42...(7) Violated in 0 structures by 0.00 A. Peak 415 from nnoeabs.peaks (1.89, 8.75, 122.77 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: * HG LEU 84 + H ARG 85 OK 91 100 100 91 3.6-4.5 2.1/417=40, 2.1/416=35...(8) HB2 LEU 84 + H ARG 85 OK 86 92 100 93 2.4-4.0 4.3=45, 1.8/414=38...(8) HB2 ARG 81 - H ARG 85 far 0 83 0 - 5.1-6.1 HG LEU 55 - H ARG 85 far 0 100 0 - 8.0-10.0 Violated in 7 structures by 0.02 A. Peak 416 from nnoeabs.peaks (0.14, 8.75, 122.77 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + H ARG 85 OK 100 100 100 100 4.3-4.7 2.1/417=80, 4237/3.6=80...(11) QD2 LEU 51 - H ARG 85 far 0 83 0 - 7.1-8.9 QG1 VAL 110 - H ARG 85 far 0 100 0 - 9.7-10.4 Violated in 10 structures by 0.02 A. Peak 417 from nnoeabs.peaks (0.75, 8.75, 122.77 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + H ARG 85 OK 100 100 100 100 4.0-4.6 2.1/416=68, 1189/411=64...(8) QD2 LEU 93 - H ARG 85 far 0 99 0 - 6.8-11.1 QG2 ILE 63 - H ARG 85 far 0 95 0 - 7.0-8.5 QG2 VAL 66 - H ARG 85 far 0 71 0 - 7.7-9.7 QD1 LEU 91 - H ARG 85 far 0 100 0 - 7.9-10.7 Violated in 6 structures by 0.04 A. Peak 418 from nnoeabs.peaks (8.75, 8.56, 108.05 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H GLY 86 OK 100 100 100 100 2.4-2.8 1488=95, 411/1689=43...(13) Violated in 0 structures by 0.00 A. Peak 419 from nnoeabs.peaks (3.93, 8.56, 108.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H GLY 86 OK 100 100 100 100 3.4-3.6 3.6=100 HB THR 62 - H GLY 86 far 0 89 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 420 from nnoeabs.peaks (1.95, 8.56, 108.05 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.99: HB3 ARG 85 + H GLY 86 OK 92 100 100 92 2.3-4.0 5770=41, 4.0/418=37...(10) * HB2 ARG 85 + H GLY 86 OK 91 100 100 91 3.0-4.2 5770=41, 4.0/418=37...(8) HB2 GLU 64 - H GLY 86 far 0 97 0 - 6.9-9.4 HB3 GLU 64 - H GLY 86 far 0 96 0 - 7.4-10.7 HB ILE 80 - H GLY 86 far 0 71 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 421 from nnoeabs.peaks (1.95, 8.56, 108.05 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 85 + H GLY 86 OK 92 100 100 92 2.3-4.0 5770=41, 4.0/418=37...(10) HB2 ARG 85 + H GLY 86 OK 91 100 100 91 3.0-4.2 5770=41, 4.0/418=37...(8) HB2 GLU 64 - H GLY 86 far 0 97 0 - 6.9-9.4 HB3 GLU 64 - H GLY 86 far 0 96 0 - 7.4-10.7 HB ILE 80 - H GLY 86 far 0 71 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 422 from nnoeabs.peaks (1.50, 8.56, 108.05 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 85 + H GLY 86 OK 100 100 100 100 3.9-4.8 5772=92, 1.8/423=79...(8) HG LEU 91 - H GLY 86 far 0 98 0 - 7.0-9.8 HG LEU 93 - H GLY 86 far 0 99 0 - 8.0-10.7 HG2 ARG 92 - H GLY 86 far 0 96 0 - 9.8-12.6 HG3 ARG 92 - H GLY 86 far 0 97 0 - 9.9-12.8 Violated in 4 structures by 0.00 A. Peak 423 from nnoeabs.peaks (1.65, 8.56, 108.05 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + H GLY 86 OK 100 100 100 100 3.4-4.9 5.0=90, 1.8/422=80...(9) HB2 LEU 59 - H GLY 86 far 0 81 0 - 7.5-10.2 Violated in 3 structures by 0.00 A. Peak 426 from nnoeabs.peaks (8.56, 8.30, 120.51 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + H CYS 87 OK 100 100 100 100 2.5-3.1 1489=100, 3.0/428=59...(16) H GLU 94 - H CYS 87 far 0 83 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 427 from nnoeabs.peaks (3.40, 8.30, 120.51 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H CYS 87 OK 100 100 100 100 2.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 428 from nnoeabs.peaks (3.72, 8.30, 120.51 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.99: * HA3 GLY 86 + H CYS 87 OK 99 100 100 99 2.5-3.6 3.6=90, 3.0/1489=52...(10) HB3 SER 90 - H CYS 87 far 0 96 0 - 5.6-6.5 Violated in 4 structures by 0.03 A. Peak 429 from nnoeabs.peaks (8.30, 7.86, 106.36 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H GLY 88 OK 100 100 100 100 2.5-2.9 1490=98, 3.0/430=58...(18) Violated in 0 structures by 0.00 A. Peak 430 from nnoeabs.peaks (3.76, 7.86, 106.36 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.98: * HA CYS 87 + H GLY 88 OK 98 100 100 98 3.5-3.6 3.6=73, 3.0/429=47...(15) HB3 SER 90 - H GLY 88 far 0 73 0 - 6.1-7.0 Violated in 20 structures by 0.29 A. Peak 431 from nnoeabs.peaks (2.27, 7.86, 106.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + H GLY 88 OK 100 100 100 100 3.5-4.1 5779=85, 1.8/432=80...(16) HG3 GLU 94 - H GLY 88 far 0 100 0 - 7.8-9.8 HG2 GLU 94 - H GLY 88 far 0 57 0 - 8.5-10.5 HB VAL 120 - H GLY 88 far 0 60 0 - 9.2-10.3 Violated in 15 structures by 0.09 A. Peak 432 from nnoeabs.peaks (2.46, 7.86, 106.36 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + H GLY 88 OK 100 100 100 100 2.4-3.9 5780=78, 1.8/431=66...(13) Violated in 10 structures by 0.14 A. Peak 433 from nnoeabs.peaks (7.86, 7.96, 121.48 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 88 + H ALA 89 OK 98 100 100 98 2.5-2.8 1491=68, 7550/1210=43...(16) H PHE 83 - H ALA 89 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 434 from nnoeabs.peaks (3.81, 7.96, 121.48 ppm; 3.59 A): 3 out of 4 assignments used, quality = 1.00: * HA2 GLY 88 + H ALA 89 OK 100 100 100 100 3.0-3.5 3.6=100 HA3 GLY 88 + H ALA 89 OK 100 100 100 100 3.0-3.5 3.6=100 HB2 SER 90 + H ALA 89 OK 91 96 100 95 4.2-4.5 7573/2.9=36...(14) HA THR 116 - H LEU 114 far 0 69 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 435 from nnoeabs.peaks (3.81, 7.96, 121.48 ppm; 3.59 A): 3 out of 4 assignments used, quality = 1.00: * HA3 GLY 88 + H ALA 89 OK 100 100 100 100 3.0-3.5 3.6=100 HA2 GLY 88 + H ALA 89 OK 100 100 100 100 3.0-3.5 3.6=100 HB2 SER 90 + H ALA 89 OK 85 90 100 94 4.2-4.5 7573/2.9=34, ~7577=32...(14) HA THR 116 - H LEU 114 far 0 76 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 436 from nnoeabs.peaks (7.96, 7.72, 110.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 0.99: * H ALA 89 + H SER 90 OK 94 100 100 94 2.1-2.2 1210/438=52, 1492=39...(17) H ARG 92 + H SER 90 OK 81 100 100 82 3.1-3.3 4.2/7570=23, 443=20...(16) HE ARG 85 - H SER 90 far 0 71 0 - 5.2-11.2 Violated in 0 structures by 0.00 A. Peak 437 from nnoeabs.peaks (4.24, 7.72, 110.55 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 89 + H SER 90 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 94 - H SER 90 far 0 60 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 438 from nnoeabs.peaks (1.44, 7.72, 110.55 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.96: * QB ALA 89 + H SER 90 OK 96 100 100 96 2.8-2.9 3.6=62, 7571/3.0=32...(15) HB3 LEU 91 - H SER 90 far 0 97 0 - 5.9-6.0 HB2 LEU 93 - H SER 90 far 0 71 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 439 from nnoeabs.peaks (7.72, 7.75, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LEU 91 + H LEU 91 OK 73 73 - 100 Reference assignment not found: H SER 90 - H LEU 91 Peak 440 from nnoeabs.peaks (4.46, 7.75, 120.20 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * HA SER 90 + H LEU 91 OK 99 100 100 99 3.6-3.6 3.6=97, 3.0/5787=31...(8) HA SER 113 - H LEU 91 far 0 73 0 - 9.4-10.8 Violated in 20 structures by 0.03 A. Peak 441 from nnoeabs.peaks (3.80, 7.75, 120.20 ppm; 3.79 A): 3 out of 3 assignments used, quality = 0.99: * HB2 SER 90 + H LEU 91 OK 98 100 100 98 2.1-2.5 4.4=62, 3.0/440=61...(15) HA2 GLY 88 + H LEU 91 OK 42 96 60 74 4.1-5.8 3.6/1494=26...(12) HA3 GLY 88 + H LEU 91 OK 36 90 55 73 4.2-5.8 3.6/1494=26...(12) Violated in 0 structures by 0.00 A. Peak 442 from nnoeabs.peaks (3.73, 7.75, 120.20 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.99: * HB3 SER 90 + H LEU 91 OK 97 100 100 97 3.6-3.9 3.0/440=59, 4.4=58...(12) HA CYS 87 + H LEU 91 OK 69 73 100 94 2.4-2.9 6166/4.4=36...(18) HA3 GLY 86 - H LEU 91 far 0 96 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 443 from nnoeabs.peaks (7.75, 7.96, 116.66 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 91 + H ARG 92 OK 98 100 100 98 2.3-2.5 1494=55, 1218/4.2=41...(20) H SER 90 + H ARG 92 OK 65 73 100 88 3.1-3.3 436=34, 7570/4.2=22...(16) Violated in 0 structures by 0.00 A. Peak 444 from nnoeabs.peaks (4.51, 7.96, 116.66 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + H ARG 92 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 445 from nnoeabs.peaks (1.74, 7.96, 116.66 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + H ARG 92 OK 100 100 100 100 2.8-3.3 4.2=100 HB3 LEU 55 - H ARG 92 far 0 89 0 - 8.5-10.9 HG LEU 117 - H ARG 92 far 0 63 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 446 from nnoeabs.peaks (1.43, 7.96, 116.66 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 91 + H ARG 92 OK 99 100 100 99 3.7-4.3 4.2=87, 1218/4.6=45...(12) QB ALA 89 + H ARG 92 OK 74 97 100 77 4.8-5.0 438/436=31, 2.1/4354=27...(9) HG LEU 59 - H ARG 92 far 0 65 0 - 6.3-9.3 Violated in 6 structures by 0.01 A. Peak 447 from nnoeabs.peaks (1.49, 7.96, 116.66 ppm; 3.67 A): 5 out of 7 assignments used, quality = 0.99: HG3 ARG 92 + H ARG 92 OK 79 85 100 94 2.6-5.0 4.9=41, 4419/3.0=27...(14) HG2 ARG 92 + H ARG 92 OK 76 81 100 94 2.6-4.9 4.9=41, 4419/3.0=27...(15) * HG LEU 91 + H ARG 92 OK 62 100 65 96 3.9-5.5 4396/4.2=50, 2.1/5792=45...(11) HB2 LEU 93 + H ARG 92 OK 39 73 65 81 4.6-6.2 3.8/450=48, 3.1/449=19...(9) HG LEU 93 + H ARG 92 OK 26 100 35 74 4.0-6.4 5.3/450=30, 2.1/449=22...(8) HG2 ARG 85 - H ARG 92 far 0 98 0 - 8.4-11.8 HB3 LEU 58 - H ARG 92 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 448 from nnoeabs.peaks (0.82, 7.96, 116.66 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + H ARG 92 OK 100 100 100 100 3.9-4.5 5792=78, 4401/3.6=77...(13) QD1 LEU 93 + H ARG 92 OK 53 95 60 94 4.9-6.1 4505/450=57, 8528=33...(12) QD1 LEU 59 - H ARG 92 poor 17 68 45 55 5.1-6.6 1220/4.6=16, 7568/436=10...(10) Violated in 0 structures by 0.00 A. Peak 449 from nnoeabs.peaks (0.74, 7.96, 116.66 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + H ARG 92 OK 100 100 100 100 4.5-4.9 5.0=82, 2.1/5792=67...(15) QD2 LEU 93 + H ARG 92 OK 96 97 100 99 3.1-5.8 4498/450=70, 7604/4.2=50...(16) Violated in 0 structures by 0.00 A. Peak 450 from nnoeabs.peaks (7.96, 7.09, 119.22 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 92 + H LEU 93 OK 99 100 100 99 2.6-2.7 3.0/451=58, 1495=47...(23) H ALA 89 - H LEU 93 far 0 100 0 - 5.1-5.9 HE ARG 85 - H LEU 93 far 0 83 0 - 7.8-13.1 Violated in 0 structures by 0.00 A. Peak 451 from nnoeabs.peaks (4.18, 7.09, 119.22 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.95: * HA ARG 92 + H LEU 93 OK 95 100 100 95 2.7-3.1 3.6=65, 3.0/450=44...(11) Violated in 11 structures by 0.01 A. Peak 452 from nnoeabs.peaks (1.88, 7.09, 119.22 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ARG 92 + H LEU 93 OK 99 100 100 99 3.9-4.3 4.2=73, 3.0/451=71...(8) HB2 LEU 84 - H LEU 93 far 0 65 0 - 8.5-10.7 HG LEU 55 - H LEU 93 far 0 99 0 - 9.1-11.5 HB2 LYS 119 - H LEU 93 far 0 98 0 - 9.1-10.4 Violated in 20 structures by 0.23 A. Peak 453 from nnoeabs.peaks (1.81, 7.09, 119.22 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + H LEU 93 OK 100 100 100 100 4.0-4.5 4.2=86, 1.8/452=81...(8) Violated in 20 structures by 0.19 A. Peak 454 from nnoeabs.peaks (1.51, 7.09, 119.22 ppm; 3.36 A): 3 out of 5 assignments used, quality = 0.94: HG LEU 93 + H LEU 93 OK 86 87 100 99 2.0-3.9 3.0/1233=53, 2.1/4498=53...(17) HG LEU 91 + H LEU 93 OK 49 81 65 93 4.3-5.7 3.0/7594=39, 3.0/7582=29...(13) * HG2 ARG 92 + H LEU 93 OK 23 100 25 90 4.6-6.0 3.0/452=45, 3.9/451=43...(8) HG3 ARG 92 - H LEU 93 far 10 100 10 - 4.7-5.9 HG2 ARG 85 - H LEU 93 far 0 96 0 - 9.2-12.2 Violated in 9 structures by 0.12 A. Peak 455 from nnoeabs.peaks (1.51, 7.09, 119.22 ppm; 3.36 A): 3 out of 5 assignments used, quality = 0.96: HG LEU 93 + H LEU 93 OK 89 90 100 99 2.0-3.9 3.0/1233=53, 2.1/4498=53...(17) HG LEU 91 + H LEU 93 OK 52 85 65 94 4.3-5.7 3.0/7594=39, 3.0/7582=29...(13) HG2 ARG 92 + H LEU 93 OK 23 100 25 90 4.6-6.0 3.0/452=45, 3.9/451=43...(8) ! HG3 ARG 92 - H LEU 93 far 10 100 10 - 4.7-5.9 HG2 ARG 85 - H LEU 93 far 0 97 0 - 9.2-12.2 Violated in 9 structures by 0.12 A. Peak 458 from nnoeabs.peaks (7.09, 8.54, 123.99 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + H GLU 94 OK 100 100 100 100 4.3-4.5 1496=100, 3.0/459=84...(8) HE ARG 92 - H GLU 94 far 0 92 0 - 6.2-11.2 QD PHE 83 - H GLU 94 far 0 78 0 - 8.9-10.4 Violated in 20 structures by 0.33 A. Peak 459 from nnoeabs.peaks (4.38, 8.54, 123.99 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 93 + H GLU 94 OK 99 100 100 99 2.6-2.8 5801=91, 3.0/461=30...(11) HB THR 116 - H GLU 94 poor 19 97 20 - 4.1-6.3 Violated in 10 structures by 0.03 A. Peak 460 from nnoeabs.peaks (1.47, 8.54, 123.99 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + H GLU 94 OK 100 100 100 100 2.0-3.8 3.0/459=67, 1.8/461=67...(14) HG LEU 93 + H GLU 94 OK 65 65 100 99 2.2-4.5 2.1/464=56, 2.1/463=52...(14) HG LEU 91 - H GLU 94 far 0 73 0 - 7.4-8.2 QB ALA 89 - H GLU 94 far 0 71 0 - 9.1-10.0 HG2 LYS 119 - H GLU 94 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 461 from nnoeabs.peaks (1.38, 8.54, 123.99 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 93 + H GLU 94 OK 100 100 100 100 1.8-3.5 3.0/459=73, 4.4=57...(14) QG2 THR 121 - H GLU 94 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 462 from nnoeabs.peaks (1.49, 8.54, 123.99 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 93 + H GLU 94 OK 99 100 100 99 2.2-4.5 2.1/464=57, 2.1/463=53...(14) HB2 LEU 93 + H GLU 94 OK 65 65 100 100 2.0-3.8 1.8/461=68, 3.0/459=68...(13) HG LEU 91 - H GLU 94 far 0 100 0 - 7.4-8.2 HG3 ARG 92 - H GLU 94 far 0 90 0 - 8.2-9.5 HG2 ARG 92 - H GLU 94 far 0 87 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 463 from nnoeabs.peaks (0.76, 8.54, 123.99 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + H GLU 94 OK 100 100 100 100 2.9-4.0 2.1/464=76, 4475/459=75...(15) QD1 LEU 91 - H GLU 94 far 0 97 0 - 5.6-8.0 QD1 LEU 84 - H GLU 94 far 0 99 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 464 from nnoeabs.peaks (0.83, 8.54, 123.99 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 93 + H GLU 94 OK 100 100 100 100 1.9-3.9 5806=90, 2.1/463=66...(13) QD2 LEU 91 - H GLU 94 far 0 95 0 - 7.1-8.0 QD2 LEU 114 - H GLU 94 far 0 76 0 - 8.3-10.0 QG1 VAL 115 - H GLU 94 far 0 100 0 - 8.5-10.3 QD1 LEU 59 - H GLU 94 far 0 95 0 - 8.5-11.4 QD2 LEU 55 - H GLU 94 far 0 85 0 - 9.8-12.6 Violated in 1 structures by 0.00 A. Peak 465 from nnoeabs.peaks (8.54, 8.40, 115.99 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + H THR 95 OK 100 100 100 100 4.4-4.6 1497=90, 3.0/466=86...(7) H GLY 86 - H THR 95 far 0 83 0 - 9.6-11.1 Violated in 20 structures by 0.38 A. Peak 466 from nnoeabs.peaks (4.27, 8.40, 115.99 ppm; 2.65 A): 1 out of 3 assignments used, quality = 0.92: * HA GLU 94 + H THR 95 OK 92 100 100 92 2.3-2.8 5807=73, 2.9/468=28...(7) HB3 SER 113 - H THR 95 far 0 63 0 - 5.6-7.8 HA LEU 114 - H THR 95 far 0 73 0 - 10.0-11.7 Violated in 13 structures by 0.03 A. Peak 467 from nnoeabs.peaks (2.00, 8.40, 115.99 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 94 + H THR 95 OK 100 100 100 100 2.0-4.0 2.9/466=77, 1.8/468=75...(8) HG LEU 114 - H THR 95 far 0 87 0 - 10.0-11.6 Violated in 1 structures by 0.01 A. Peak 468 from nnoeabs.peaks (1.95, 8.40, 115.99 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 94 + H THR 95 OK 100 100 100 100 3.5-3.8 5809=84, 2.9/466=76...(7) HB2 LYS 109 - H THR 95 far 0 90 0 - 5.7-6.9 HB2 ARG 85 - H THR 95 far 0 99 0 - 9.3-11.1 HG LEU 114 - H THR 95 far 0 68 0 - 10.0-11.6 Violated in 6 structures by 0.01 A. Peak 469 from nnoeabs.peaks (2.24, 8.40, 115.99 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 94 + H THR 95 OK 100 100 100 100 2.3-3.9 3.0/468=66, 3.0/467=66...(9) HG3 GLU 94 + H THR 95 OK 57 57 100 99 2.6-3.9 3.0/468=66, 3.0/467=66...(9) HB2 CYS 87 - H THR 95 far 0 57 0 - 7.9-8.6 HB3 LEU 117 - H THR 95 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 470 from nnoeabs.peaks (2.27, 8.40, 115.99 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLU 94 + H THR 95 OK 99 100 100 99 2.6-3.9 3.0/468=58, 3.0/467=57...(9) HG2 GLU 94 + H THR 95 OK 56 57 100 98 2.3-3.9 3.0/468=58, 3.0/467=57...(9) HB2 CYS 87 - H THR 95 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 471 from nnoeabs.peaks (8.40, 7.39, 117.52 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H THR 95 + H PHE 96 OK 100 100 100 100 4.4-4.4 1498=94, 3.0/472=75...(5) H ILE 80 - H PHE 96 far 0 71 0 - 9.9-10.7 Violated in 20 structures by 0.17 A. Peak 472 from nnoeabs.peaks (4.55, 7.39, 117.52 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 95 + H PHE 96 OK 100 100 100 100 2.6-2.6 3.6=92, 3.0/473=61...(6) HA GLU 82 - H PHE 96 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 473 from nnoeabs.peaks (3.89, 7.39, 117.52 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 95 + H PHE 96 OK 98 100 100 98 1.9-1.9 5813=82, 2.1/474=48...(12) HB3 SER 112 - H PHE 96 far 0 100 0 - 6.9-10.2 HB2 SER 112 - H PHE 96 far 0 100 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 474 from nnoeabs.peaks (0.97, 7.39, 117.52 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 95 + H PHE 96 OK 100 100 100 100 3.2-3.4 5814=87, 2.1/473=79...(11) QD1 LEU 101 - H PHE 96 far 0 97 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 475 from nnoeabs.peaks (7.39, 9.21, 119.92 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H ASP 97 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 476 from nnoeabs.peaks (4.81, 9.21, 119.92 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.97: * HA PHE 96 + H ASP 97 OK 97 100 100 97 2.5-2.6 3.6=72, 3.0/477=46...(10) Violated in 0 structures by 0.00 A. Peak 477 from nnoeabs.peaks (3.52, 9.21, 119.92 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: * HB2 PHE 96 + H ASP 97 OK 99 100 100 99 2.0-2.2 1.8/478=68, 5816=65...(13) HA LEU 84 - H ASP 97 far 0 90 0 - 8.3-9.1 HB2 PHE 83 - H ASP 97 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 478 from nnoeabs.peaks (2.93, 9.21, 119.92 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 96 + H ASP 97 OK 99 100 100 99 3.5-3.6 1.8/477=77, 5817=67...(9) HB2 ASN 106 - H ASP 97 far 0 63 0 - 5.3-7.7 Violated in 5 structures by 0.00 A. Peak 481 from nnoeabs.peaks (7.27, 9.21, 119.92 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + H ASP 97 OK 100 100 100 100 2.6-3.1 2.4/477=73, 2.4/478=70...(17) QE PHE 96 + H ASP 97 OK 64 76 90 94 4.9-5.4 4.4/477=43, 4.4/478=42...(13) Violated in 0 structures by 0.00 A. Peak 482 from nnoeabs.peaks (9.21, 9.21, 128.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H ALA 98 + H ALA 98 OK 100 100 - 100 Reference assignment not found: H ASP 97 - H ALA 98 Peak 483 from nnoeabs.peaks (4.84, 9.21, 128.57 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.92: * HA ASP 97 + H ALA 98 OK 92 100 100 92 2.1-2.2 3.6=65, 7663/2.9=33...(7) Violated in 0 structures by 0.00 A. Peak 484 from nnoeabs.peaks (2.79, 9.21, 128.57 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 97 + H ALA 98 OK 100 100 100 100 3.2-4.1 3.0/483=80, 1.8/485=76...(8) HB2 CYS 76 - H ALA 98 far 0 63 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 485 from nnoeabs.peaks (2.60, 9.21, 128.57 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + H ALA 98 OK 100 100 100 100 4.1-4.4 3.0/483=80, 1.8/484=77...(10) Violated in 19 structures by 0.12 A. Peak 486 from nnoeabs.peaks (9.21, 8.79, 113.48 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 98 + H ASN 99 OK 99 100 100 99 2.7-2.9 1501=85, 2.9/488=63...(10) H ASP 97 + H ASN 99 OK 47 100 50 95 4.9-5.7 3.0/8699=46...(10) Violated in 0 structures by 0.00 A. Peak 487 from nnoeabs.peaks (4.13, 8.79, 113.48 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 98 + H ASN 99 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 488 from nnoeabs.peaks (1.42, 8.79, 113.48 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 98 + H ASN 99 OK 99 100 100 99 2.5-3.0 3.5=88, 2.9/1501=44...(11) HB3 LEU 101 - H ASN 99 far 0 90 0 - 4.9-7.2 HB VAL 110 - H ASN 99 far 0 60 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 489 from nnoeabs.peaks (8.79, 8.22, 121.30 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 99 + H ASP 100 OK 100 100 100 100 2.4-2.8 1502=100, 1263/491=49...(11) H GLU 15 - H MET 11 far 0 80 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 490 from nnoeabs.peaks (4.56, 8.22, 121.30 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + H ASP 100 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 95 - H ASP 100 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 491 from nnoeabs.peaks (2.84, 8.22, 121.30 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ASN 99 + H ASP 100 OK 97 100 100 97 2.3-3.4 5827=68, 1263/1502=66...(5) HB3 PHE 107 - H ASP 100 far 0 100 0 - 8.7-10.7 HE2 LYS 119 - H MET 11 far 0 69 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 492 from nnoeabs.peaks (2.72, 8.22, 121.30 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 99 + H ASP 100 OK 100 100 100 100 2.7-4.0 5828=97, 1.8/491=89...(5) HB3 ASN 106 + H ASP 100 OK 72 100 80 90 4.9-6.3 7804/3.8=48, 7806/2.9=38...(6) HB3 ASN 108 - H ASP 100 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 495 from nnoeabs.peaks (8.22, 6.97, 115.79 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H ASP 100 + H LEU 101 OK 99 100 100 99 2.3-2.8 1503=82, 3.6/6178=37...(12) Violated in 0 structures by 0.00 A. Peak 496 from nnoeabs.peaks (4.35, 6.97, 115.79 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 100 + H LEU 101 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLN 105 - H LEU 101 far 0 63 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 497 from nnoeabs.peaks (2.89, 6.97, 115.79 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASP 100 + H LEU 101 OK 99 100 100 99 3.6-4.2 4.3=87, 1.8/498=73...(6) HB2 ASN 106 - H LEU 101 far 0 99 0 - 5.9-7.6 Violated in 2 structures by 0.00 A. Peak 498 from nnoeabs.peaks (3.12, 6.97, 115.79 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 100 + H LEU 101 OK 100 100 100 100 2.5-4.1 4.3=95, 1.8/497=80...(9) HB2 PHE 107 - H LEU 101 far 0 100 0 - 6.8-9.3 HD3 ARG 81 - H LEU 101 far 0 93 0 - 7.6-13.0 HB3 CYS 76 - H LEU 101 far 0 100 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 499 from nnoeabs.peaks (6.97, 8.48, 119.10 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 101 + H TYR 102 OK 100 100 100 100 2.4-2.5 1504=100, 1273/501=42...(15) QE PHE 107 - H TYR 102 far 0 89 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 500 from nnoeabs.peaks (4.49, 8.48, 119.10 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + H TYR 102 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 501 from nnoeabs.peaks (2.10, 8.48, 119.10 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + H TYR 102 OK 100 100 100 100 2.4-3.9 4.6=69, 1273/1504=61...(15) HB2 GLN 105 - H TYR 102 far 0 76 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 502 from nnoeabs.peaks (1.44, 8.48, 119.10 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 101 + H TYR 102 OK 100 100 100 100 2.3-4.0 1.8/501=78, 4.6=72...(15) QB ALA 98 + H TYR 102 OK 89 90 100 99 3.9-4.5 7566/1504=47...(14) HD2 LYS 46 - H TYR 102 far 0 85 0 - 6.3-8.4 HB3 LEU 45 - H TYR 102 far 0 97 0 - 6.6-8.5 HB2 LEU 51 - H TYR 102 far 0 85 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 503 from nnoeabs.peaks (1.62, 8.48, 119.10 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + H TYR 102 OK 100 100 100 100 2.6-3.5 2.1/505=81, 2.1/504=79...(13) HB3 GLN 42 - H TYR 102 far 0 89 0 - 6.6-10.0 HG LEU 51 - H TYR 102 far 0 92 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 504 from nnoeabs.peaks (0.99, 8.48, 119.10 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 101 + H TYR 102 OK 100 100 100 100 3.7-4.1 5836=83, 4673/3.6=76...(16) Violated in 0 structures by 0.00 A. Peak 505 from nnoeabs.peaks (1.03, 8.48, 119.10 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + H TYR 102 OK 100 100 100 100 3.8-4.4 4.9=74, 2.1/504=72...(17) Violated in 3 structures by 0.00 A. Peak 506 from nnoeabs.peaks (8.48, 7.89, 110.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + H GLN 103 OK 100 100 100 100 2.7-2.9 1505=85, 1281/509=46...(13) Violated in 0 structures by 0.00 A. Peak 507 from nnoeabs.peaks (4.05, 7.89, 110.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + H GLN 103 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 508 from nnoeabs.peaks (3.04, 7.89, 110.72 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 102 + H GLN 103 OK 100 100 100 100 2.3-3.8 1.8/509=80, 4.6=67...(10) HE2 LYS 109 - H GLN 103 far 0 92 0 - 8.7-12.2 HE3 LYS 109 - H GLN 103 far 0 92 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 509 from nnoeabs.peaks (3.00, 7.89, 110.72 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 102 + H GLN 103 OK 100 100 100 100 2.1-3.8 1.8/508=71, 6182/1738=62...(11) HE2 LYS 109 - H GLN 103 far 0 63 0 - 8.7-12.2 HE3 LYS 109 - H GLN 103 far 0 63 0 - 9.4-12.5 HA VAL 110 - H GLN 103 far 0 92 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 511 from nnoeabs.peaks (7.22, 7.89, 110.72 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + H GLN 103 OK 100 100 100 100 3.6-4.2 4736=100, 2.5/509=76...(17) QE PHE 96 - H GLN 103 far 0 78 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 512 from nnoeabs.peaks (7.89, 7.47, 107.96 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H GLY 104 OK 100 100 100 100 2.3-2.5 1506=100, 1287/4.4=35...(11) Violated in 0 structures by 0.00 A. Peak 513 from nnoeabs.peaks (4.27, 7.47, 107.96 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 103 + H GLY 104 OK 100 100 100 100 3.2-3.4 3.6=100 HA3 GLY 48 - H GLY 104 far 0 63 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 514 from nnoeabs.peaks (2.37, 7.47, 107.96 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + H GLY 104 OK 100 100 100 100 3.2-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 515 from nnoeabs.peaks (1.98, 7.47, 107.96 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 103 + H GLY 104 OK 100 100 100 100 3.2-4.4 4.4=100 HB2 LYS 46 - H GLY 104 poor 14 92 35 44 5.2-8.2 6868/7724=19...(5) HB2 LEU 41 - H GLY 104 far 0 100 0 - 9.6-12.4 HG LEU 45 - H GLY 104 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 517 from nnoeabs.peaks (2.52, 7.47, 107.96 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + H GLY 104 OK 100 100 100 100 4.4-4.8 5847=99, 1289/1506=85...(4) HE3 LYS 46 - H GLY 104 poor 12 83 50 30 5.1-8.8 4741/7777=18, 4.7/515=7 Violated in 0 structures by 0.00 A. Peak 520 from nnoeabs.peaks (7.47, 8.09, 117.34 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.97: * H GLY 104 + H GLN 105 OK 97 100 100 97 2.5-3.0 1507=90, 1506/7765=36...(5) H LYS 109 - H GLN 105 far 0 100 0 - 7.6-8.8 H ALA 43 - H GLN 105 far 0 81 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 521 from nnoeabs.peaks (3.71, 8.09, 117.34 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + H GLN 105 OK 100 100 100 100 2.6-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 522 from nnoeabs.peaks (3.86, 8.09, 117.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + H GLN 105 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 523 from nnoeabs.peaks (8.09, 8.63, 115.99 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H ASN 106 OK 100 100 100 100 2.1-2.8 1508=93, 2.9/5850=66...(9) Violated in 0 structures by 0.00 A. Peak 524 from nnoeabs.peaks (4.38, 8.63, 115.99 ppm; 3.13 A): 2 out of 2 assignments used, quality = 0.99: * HA GLN 105 + H ASN 106 OK 98 100 100 98 3.4-3.6 5850=82, 2.9/523=40...(9) HA ASP 100 + H ASN 106 OK 53 63 100 85 1.9-3.1 7690=30, 7695/526=19...(12) Violated in 0 structures by 0.00 A. Peak 525 from nnoeabs.peaks (2.08, 8.63, 115.99 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 105 + H ASN 106 OK 100 100 100 100 3.0-4.0 4.1=89, 1.8/526=73...(11) HB2 LEU 101 - H ASN 106 far 0 76 0 - 6.0-6.9 HB3 GLU 38 - H ASN 106 far 0 89 0 - 9.0-12.2 Violated in 16 structures by 0.02 A. Peak 526 from nnoeabs.peaks (1.82, 8.63, 115.99 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 105 + H ASN 106 OK 100 100 100 100 2.5-3.4 4.1=95, 1.8/525=78...(9) Violated in 0 structures by 0.00 A. Peak 527 from nnoeabs.peaks (2.28, 8.63, 115.99 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + H ASN 106 OK 99 100 100 99 4.5-4.9 3.0/525=63, 3.0/526=62...(8) HG3 GLN 105 + H ASN 106 OK 99 100 100 99 4.6-5.1 3.0/525=63, 3.0/526=62...(8) Violated in 19 structures by 0.09 A. Peak 528 from nnoeabs.peaks (2.28, 8.63, 115.99 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 105 + H ASN 106 OK 99 100 100 99 4.5-4.9 3.0/525=63, 3.0/526=62...(8) * HG3 GLN 105 + H ASN 106 OK 99 100 100 99 4.6-5.1 3.0/525=63, 3.0/526=62...(8) Violated in 19 structures by 0.09 A. Peak 531 from nnoeabs.peaks (8.63, 8.95, 121.79 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H PHE 107 OK 100 100 100 100 3.2-3.9 1509=100, 5850/7809=45...(5) Violated in 0 structures by 0.00 A. Peak 532 from nnoeabs.peaks (4.65, 8.95, 121.79 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + H PHE 107 OK 100 100 100 100 2.1-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 533 from nnoeabs.peaks (2.90, 8.95, 121.79 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + H PHE 107 OK 99 100 100 99 3.7-4.7 4.5=96, 3.9/1509=60...(5) HB2 ASP 100 + H PHE 107 OK 72 99 100 73 4.5-5.8 4804/3.6=32...(5) HB3 PHE 96 - H PHE 107 far 0 63 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 534 from nnoeabs.peaks (2.72, 8.95, 121.79 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + H PHE 107 OK 100 100 100 100 4.1-4.7 4.5=100 HB3 ASN 108 + H PHE 107 OK 93 100 100 93 4.5-6.2 1319/537=76, 5857=45...(4) HB3 ASN 99 - H PHE 107 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 537 from nnoeabs.peaks (8.95, 8.84, 116.35 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.98: * H PHE 107 + H ASN 108 OK 98 100 100 98 2.3-2.7 1510=71, 3.6/7830=43...(9) Violated in 0 structures by 0.00 A. Peak 538 from nnoeabs.peaks (4.01, 8.84, 116.35 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + H ASN 108 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 14 - H ASN 108 far 0 92 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 539 from nnoeabs.peaks (3.11, 8.84, 116.35 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + H ASN 108 OK 100 100 100 100 2.9-4.2 4.6=91, 1.8/540=84...(4) HB3 ASP 100 - H ASN 108 far 0 100 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 540 from nnoeabs.peaks (2.84, 8.84, 116.35 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: * HB3 PHE 107 + H ASN 108 OK 98 100 100 98 2.9-4.1 5860=78, 1.8/539=70...(5) Violated in 0 structures by 0.00 A. Peak 543 from nnoeabs.peaks (7.19, 8.84, 116.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + H ASN 108 OK 100 100 100 100 4.1-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 544 from nnoeabs.peaks (8.84, 7.48, 119.90 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H LYS 109 OK 100 100 100 100 2.7-3.0 1511=100, 1318/546=48...(8) Violated in 0 structures by 0.00 A. Peak 545 from nnoeabs.peaks (4.14, 7.48, 119.90 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H LYS 109 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 113 - H LYS 109 far 0 97 0 - 6.5-8.3 HA ALA 98 - H LYS 109 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 546 from nnoeabs.peaks (2.79, 7.48, 119.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASN 108 + H LYS 109 OK 99 100 100 99 2.8-4.0 5865=93, 1318/1511=60...(4) HB2 ASP 97 - H LYS 109 far 0 100 0 - 7.6-9.8 Violated in 4 structures by 0.02 A. Peak 547 from nnoeabs.peaks (2.73, 7.48, 119.90 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 108 + H LYS 109 OK 98 100 100 98 2.4-4.2 1.8/546=72, 1319/1511=57...(7) HB3 ASN 106 + H LYS 109 OK 94 100 100 94 2.8-5.3 1.8/7808=51, 5866=45...(10) HB3 ASN 99 - H LYS 109 far 0 100 0 - 9.9-11.6 Violated in 5 structures by 0.01 A. Peak 549 from nnoeabs.peaks (6.97, 7.48, 119.90 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.98: * HD22 ASN 108 + H LYS 109 OK 98 100 100 98 2.7-4.9 3.5/546=78, 7498/1326=56...(10) QE PHE 107 - H LYS 109 far 0 93 0 - 6.7-7.2 H LEU 101 - H LYS 109 far 0 100 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 550 from nnoeabs.peaks (7.48, 6.79, 121.06 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + H VAL 110 OK 100 100 100 100 2.4-2.7 1512=100, 1325/553=40...(12) H GLY 104 - H VAL 110 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 551 from nnoeabs.peaks (4.05, 6.79, 121.06 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 109 + H VAL 110 OK 100 100 100 100 3.5-3.5 3.6=100 HA SER 112 - H VAL 110 far 0 99 0 - 6.6-7.1 HA TYR 102 - H VAL 110 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 552 from nnoeabs.peaks (1.94, 6.79, 121.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + H VAL 110 OK 100 100 100 100 3.9-4.1 5868=83, 1.8/5869=67...(9) HB2 GLU 38 - H VAL 110 far 0 100 0 - 8.2-11.0 Violated in 17 structures by 0.03 A. Peak 553 from nnoeabs.peaks (1.86, 6.79, 121.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + H VAL 110 OK 100 100 100 100 2.7-3.0 5869=75, 1325/1512=68...(8) HG LEU 84 - H VAL 110 far 0 78 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 554 from nnoeabs.peaks (1.48, 6.79, 121.06 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 109 + H VAL 110 OK 100 100 100 100 4.0-4.8 2.9/553=79, 1326/1512=79...(7) QB ALA 14 - H VAL 110 far 0 92 0 - 7.9-8.7 HB3 LEU 114 - H VAL 110 far 0 83 0 - 8.2-9.4 Violated in 2 structures by 0.00 A. Peak 555 from nnoeabs.peaks (1.55, 6.79, 121.06 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + H VAL 110 OK 100 100 100 100 3.9-5.2 5871=91, 1327/1512=87...(7) Violated in 1 structures by 0.01 A. Peak 557 from nnoeabs.peaks (1.77, 6.79, 121.06 ppm; 5.24 A): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + H VAL 110 OK 100 100 100 100 5.1-6.4 3.9/553=77, 3.0/554=77...(6) HD2 LYS 109 + H VAL 110 OK 100 100 100 100 3.7-6.3 3.9/553=77, 3.0/554=77...(6) HG2 GLN 42 + H VAL 110 OK 22 99 50 45 5.9-9.0 6778/7850=43, 6800/7722=3 HB2 LEU 45 - H VAL 110 far 0 96 0 - 7.7-8.8 Violated in 3 structures by 0.02 A. Peak 560 from nnoeabs.peaks (6.79, 7.70, 118.61 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H LEU 111 OK 100 100 100 100 2.5-2.8 1513=100, 1334/5877=48...(14) HE21 GLN 42 - H LEU 111 far 0 71 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 561 from nnoeabs.peaks (2.98, 7.70, 118.61 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H LEU 111 OK 100 100 100 100 3.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 562 from nnoeabs.peaks (1.39, 7.70, 118.61 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 111 + H LEU 111 OK 99 100 100 100 2.9-3.2 4997=81, 1.8/1340=71...(15) * HB VAL 110 + H LEU 111 OK 99 100 100 99 2.1-2.4 5877=74, 2.1/5878=53...(11) HB2 LEU 51 - H LEU 111 far 0 68 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 563 from nnoeabs.peaks (0.14, 7.70, 118.61 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + H LEU 111 OK 100 100 100 100 2.9-3.3 5878=100, 2.1/5877=83...(15) QD2 LEU 51 - H LEU 111 far 0 83 0 - 6.1-7.7 QD2 LEU 84 - H LEU 111 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 564 from nnoeabs.peaks (0.01, 7.70, 118.61 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + H LEU 111 OK 100 100 100 100 3.5-3.9 4.3=93, 2.1/5877=81...(9) Violated in 0 structures by 0.00 A. Peak 565 from nnoeabs.peaks (7.70, 8.03, 112.26 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 111 + H SER 112 OK 99 100 100 99 2.8-3.1 1514=69, 1340/568=49...(16) Violated in 0 structures by 0.00 A. Peak 566 from nnoeabs.peaks (3.61, 8.03, 112.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H SER 112 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 115 - H SER 112 far 0 97 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 567 from nnoeabs.peaks (1.39, 8.03, 112.26 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 111 + H SER 112 OK 99 100 100 99 2.1-2.7 1.8/568=73, 5881=71...(15) HB VAL 110 + H SER 112 OK 27 100 30 89 4.7-5.3 5877/565=43...(7) HB3 LEU 93 - H SER 112 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 568 from nnoeabs.peaks (1.21, 8.03, 112.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 111 + H SER 112 OK 99 100 100 99 3.2-3.5 5882=65, 1.8/5881=58...(15) QG2 VAL 18 - H SER 112 far 0 99 0 - 9.4-10.3 Violated in 8 structures by 0.02 A. Peak 569 from nnoeabs.peaks (0.75, 8.03, 112.26 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + H SER 112 OK 100 100 100 100 3.9-4.7 3.0/568=76, 2.1/570=69...(15) QD2 LEU 111 + H SER 112 OK 87 87 100 100 3.1-4.6 3.1/568=73, 2.1/570=69...(14) QD1 LEU 114 + H SER 112 OK 40 65 80 77 5.2-6.0 4.4/1764=34, 4996/3.6=20...(9) QD2 LEU 93 - H SER 112 far 0 100 0 - 8.4-10.1 QD1 LEU 84 - H SER 112 far 0 100 0 - 9.0-10.2 QD1 LEU 91 - H SER 112 far 0 99 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 570 from nnoeabs.peaks (0.80, 8.03, 112.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + H SER 112 OK 100 100 100 100 4.4-4.6 3.1/568=77, 5019/3.6=71...(16) Violated in 20 structures by 0.19 A. Peak 571 from nnoeabs.peaks (0.73, 8.03, 112.26 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + H SER 112 OK 100 100 100 100 3.1-4.6 3.1/568=75, 2.1/570=72...(14) HG LEU 111 + H SER 112 OK 87 87 100 100 3.9-4.7 3.0/568=78, 2.1/570=71...(15) QD1 LEU 114 + H SER 112 OK 76 98 90 87 5.2-6.0 1358/1764=41...(10) QD2 LEU 54 - H SER 112 far 0 68 0 - 8.4-9.2 QD2 LEU 93 - H SER 112 far 0 78 0 - 8.4-10.1 QD1 LEU 84 - H SER 112 far 0 92 0 - 9.0-10.2 QD1 LEU 91 - H SER 112 far 0 97 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 572 from nnoeabs.peaks (8.03, 7.58, 117.75 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: * H SER 112 + H SER 113 OK 99 100 100 99 2.7-2.9 1515=91, 565/1752=30...(15) H THR 116 - H SER 113 far 0 92 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 573 from nnoeabs.peaks (4.06, 7.58, 117.75 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 112 + H SER 113 OK 100 100 100 100 3.5-3.6 3.6=96, 3.0/572=61...(10) HA LYS 109 + H SER 113 OK 80 99 100 80 4.3-4.8 6210=46, 6205/572=29...(5) HA TYR 102 - H CYS 76 far 0 84 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 574 from nnoeabs.peaks (3.89, 7.58, 117.75 ppm; 3.20 A): 2 out of 6 assignments used, quality = 0.97: HB3 SER 112 + H SER 113 OK 83 100 100 83 2.7-4.1 3.9/572=37, 5888=35...(7) * HB2 SER 112 + H SER 113 OK 82 100 100 82 2.6-4.3 3.9/572=37, 5887=35...(6) HB3 ASN 79 - H CYS 76 far 0 88 0 - 5.8-8.6 HB2 SER 13 - H SER 113 far 0 78 0 - 6.9-8.8 HB THR 95 - H SER 113 far 0 100 0 - 7.2-9.1 HD3 PRO 68 - H CYS 76 far 0 66 0 - 9.5-10.4 Violated in 3 structures by 0.01 A. Peak 575 from nnoeabs.peaks (3.89, 7.58, 117.75 ppm; 3.20 A): 2 out of 6 assignments used, quality = 0.97: * HB3 SER 112 + H SER 113 OK 83 100 100 83 2.7-4.1 3.9/572=37, 5888=35...(7) HB2 SER 112 + H SER 113 OK 82 100 100 82 2.6-4.3 3.9/572=37, 5887=35...(6) HB3 ASN 79 - H CYS 76 far 0 89 0 - 5.8-8.6 HB2 SER 13 - H SER 113 far 0 83 0 - 6.9-8.8 HB THR 95 - H SER 113 far 0 100 0 - 7.2-9.1 HD3 PRO 68 - H CYS 76 far 0 62 0 - 9.5-10.4 Violated in 3 structures by 0.01 A. Peak 576 from nnoeabs.peaks (7.58, 7.97, 121.40 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + H LEU 114 OK 100 100 100 100 2.4-3.0 1516=100, 5048/578=37...(17) HE3 TRP 20 - H LEU 114 far 0 60 0 - 6.7-7.4 H LYS 119 - H LEU 114 far 0 87 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 577 from nnoeabs.peaks (4.44, 7.97, 121.40 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 113 + H LEU 114 OK 100 100 100 100 3.4-3.6 3.6=100 HA SER 90 + H ALA 89 OK 59 60 100 98 4.9-4.9 7571/2.9=47, 3.0/436=40...(14) Violated in 0 structures by 0.00 A. Peak 578 from nnoeabs.peaks (4.15, 7.97, 121.40 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB2 SER 113 + H LEU 114 OK 100 100 100 100 2.2-3.6 5890=79, 1.8/5891=61...(15) HA PHE 83 - H ALA 89 far 0 89 0 - 7.2-7.7 HA ASN 108 - H LEU 114 far 0 97 0 - 7.7-8.2 HA ILE 63 - H ALA 89 far 0 78 0 - 8.3-10.0 HA PHE 83 - H LEU 114 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 579 from nnoeabs.peaks (4.30, 7.97, 121.40 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 114 + H LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 * HB3 SER 113 + H LEU 114 OK 97 100 100 97 2.4-3.9 1.8/578=56, 1351/1516=52...(14) HA GLU 94 - H ALA 89 far 0 51 0 - 7.8-9.1 HA GLU 94 - H LEU 114 far 0 63 0 - 9.6-11.3 HB3 SER 113 - H ALA 89 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 580 from nnoeabs.peaks (7.97, 8.37, 121.97 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + H VAL 115 OK 100 100 100 100 2.5-2.9 1517=100, 1354/582=49...(17) H THR 17 - H VAL 115 far 0 78 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 581 from nnoeabs.peaks (4.29, 8.37, 121.97 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 114 + H VAL 115 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 SER 113 + H VAL 115 OK 76 100 80 95 4.9-6.3 5891/1517=55...(8) Violated in 0 structures by 0.00 A. Peak 582 from nnoeabs.peaks (2.08, 8.37, 121.97 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 114 + H VAL 115 OK 99 100 100 99 2.2-3.6 1.8/583=51, 1354/1517=51...(16) HG LEU 21 - H VAL 115 far 0 100 0 - 7.6-9.1 HB3 GLN 16 - H VAL 115 far 0 100 0 - 7.7-10.6 HB2 GLN 16 - H VAL 115 far 0 100 0 - 7.9-10.2 Violated in 1 structures by 0.00 A. Peak 583 from nnoeabs.peaks (1.50, 8.37, 121.97 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 114 + H VAL 115 OK 100 100 100 100 2.2-4.2 1.8/582=93, 4.6=81...(13) HG LEU 93 - H VAL 115 far 0 99 0 - 8.4-10.0 HG LEU 91 - H VAL 115 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 584 from nnoeabs.peaks (1.98, 8.37, 121.97 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 114 + H VAL 115 OK 100 100 100 100 3.6-4.2 3.0/582=79, 1356/1517=78...(19) HB2 LEU 41 - H VAL 115 far 0 100 0 - 7.9-9.8 HB2 GLU 94 - H VAL 115 far 0 87 0 - 8.4-11.8 HB3 GLU 94 - H VAL 115 far 0 68 0 - 9.1-11.4 HG LEU 45 - H VAL 115 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 585 from nnoeabs.peaks (0.85, 8.37, 121.97 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 114 + H VAL 115 OK 100 100 100 100 4.3-4.5 5896=63, 3.1/582=58...(16) QG1 VAL 115 + H VAL 115 OK 78 78 100 100 3.7-3.8 2.1/5113=85, 2.1/1361=79...(14) QD1 LEU 93 - H VAL 115 far 0 76 0 - 5.5-6.4 QD1 LEU 59 - H VAL 115 far 0 97 0 - 9.2-13.2 QD2 LEU 55 - H VAL 115 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 586 from nnoeabs.peaks (0.72, 8.37, 121.97 ppm; 4.45 A): 4 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + H VAL 115 OK 100 100 100 100 4.1-4.9 3.1/582=77, 2.1/5896=77...(14) HG LEU 111 + H VAL 115 OK 57 65 100 87 4.1-5.2 4.3/6224=43, 4.9/7925=38...(9) QD2 LEU 111 + H VAL 115 OK 55 98 70 80 3.9-6.3 4.0/6224=45...(8) QD2 LEU 54 + H VAL 115 OK 23 89 30 86 5.2-6.7 5090/5896=29...(9) QD1 LEU 91 - H VAL 115 far 0 83 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 587 from nnoeabs.peaks (8.37, 8.02, 118.37 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 115 + H THR 116 OK 99 100 100 99 2.6-2.9 1518=60, 1361/589=52...(10) H VAL 115 - H THR 17 far 0 72 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 588 from nnoeabs.peaks (3.62, 8.02, 118.37 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 115 + H THR 116 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 115 - H THR 17 far 0 72 0 - 5.8-6.9 HA LEU 111 - H THR 116 far 0 97 0 - 6.2-7.2 HA LEU 111 - H THR 17 far 0 67 0 - 7.0-7.9 HA LEU 41 - H THR 17 far 0 42 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 589 from nnoeabs.peaks (2.14, 8.02, 118.37 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 115 + H THR 116 OK 100 100 100 100 2.1-2.8 5899=92, 2.1/5900=58...(9) HB3 GLU 15 - H THR 17 far 4 72 5 - 5.0-6.1 HB VAL 115 - H THR 17 far 0 72 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 590 from nnoeabs.peaks (0.83, 8.02, 118.37 ppm; 3.56 A): 2 out of 12 assignments used, quality = 1.00: * QG1 VAL 115 + H THR 116 OK 99 100 100 99 3.3-3.8 5900=74, 2.1/589=67...(12) QD1 LEU 93 + H THR 116 OK 84 100 100 84 3.9-4.8 7988/5126=50...(8) QD2 LEU 114 - H THR 116 far 0 78 0 - 5.3-6.1 QG1 VAL 115 - H THR 17 far 0 72 0 - 5.5-6.4 HB2 ASN 118 - H THR 116 far 0 99 0 - 5.6-7.8 HB2 ASN 118 - H THR 17 far 0 69 0 - 6.7-9.5 QD2 LEU 114 - H THR 17 far 0 49 0 - 7.5-8.2 QD1 ILE 22 - H THR 17 far 0 36 0 - 7.6-8.5 QD2 LEU 91 - H THR 116 far 0 93 0 - 7.6-8.7 QD1 LEU 59 - H THR 116 far 0 96 0 - 8.3-12.1 HG13 ILE 22 - H THR 17 far 0 69 0 - 8.3-11.0 QD2 LEU 55 - H THR 116 far 0 87 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 591 from nnoeabs.peaks (0.92, 8.02, 118.37 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 115 + H THR 116 OK 100 100 100 100 3.3-3.8 2.1/589=75, 4.3=69...(13) QG2 VAL 115 + H THR 17 OK 58 72 90 89 4.6-5.6 7977/4.0=44, 8603/4.8=33...(9) QD1 LEU 41 + H THR 17 OK 57 69 90 93 4.1-5.5 8265/4.0=52, 8729/4.7=34...(11) QD1 LEU 117 - H THR 116 far 5 92 5 - 5.3-6.4 QD2 LEU 27 - H THR 17 far 0 72 0 - 6.8-9.0 QD1 LEU 41 - H THR 116 far 0 99 0 - 7.5-10.7 QD1 LEU 27 - H THR 17 far 0 72 0 - 8.6-10.4 QD1 LEU 55 - H THR 116 far 0 97 0 - 8.9-11.3 QG2 ILE 22 - H THR 17 far 0 72 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 592 from nnoeabs.peaks (8.02, 8.66, 122.46 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + H LEU 117 OK 100 100 100 100 2.4-2.8 1519=99, 1366/594=50...(13) H SER 112 - H LEU 117 far 0 92 0 - 7.6-8.4 H THR 17 - H LEU 117 far 0 73 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 593 from nnoeabs.peaks (3.83, 8.66, 122.46 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 116 + H LEU 117 OK 100 100 100 100 3.4-3.6 3.6=100 HA LYS 119 - H LEU 117 far 0 100 0 - 6.5-7.1 HA3 GLY 88 - H LEU 117 far 0 90 0 - 9.1-11.9 HA2 GLY 88 - H LEU 117 far 0 83 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 594 from nnoeabs.peaks (4.37, 8.66, 122.46 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 116 + H LEU 117 OK 99 100 100 99 2.5-3.1 4.2=73, 2.1/595=60...(12) HA LEU 93 - H LEU 117 far 0 97 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 595 from nnoeabs.peaks (1.27, 8.66, 122.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 116 + H LEU 117 OK 100 100 100 100 3.4-4.1 4.3=88, 2.1/594=79...(18) HG LEU 54 - H LEU 117 far 0 95 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 596 from nnoeabs.peaks (8.66, 7.74, 118.75 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + H ASN 118 OK 100 100 100 100 2.7-3.0 1520=83, 1371/599=45...(16) H VAL 120 + H ASN 118 OK 95 97 100 97 4.0-4.9 1794=79, 609/603=51...(9) H LEU 59 - H ASN 118 far 0 99 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 597 from nnoeabs.peaks (3.99, 7.74, 118.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H ASN 118 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 598 from nnoeabs.peaks (1.77, 7.74, 118.75 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + H ASN 118 OK 100 100 100 100 2.0-4.1 4.2=76, 1.8/599=75...(16) HG LEU 117 + H ASN 118 OK 95 97 100 99 2.6-4.6 3.0/599=58, 2.1/601=45...(16) Violated in 0 structures by 0.00 A. Peak 599 from nnoeabs.peaks (2.23, 7.74, 118.75 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 117 + H ASN 118 OK 99 100 100 99 2.1-3.6 4.2=75, 1371/1520=48...(14) Violated in 0 structures by 0.00 A. Peak 600 from nnoeabs.peaks (1.76, 7.74, 118.75 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + H ASN 118 OK 99 100 100 99 2.6-4.6 3.0/599=58, 2.1/601=45...(17) HB2 LEU 117 + H ASN 118 OK 96 97 100 100 2.0-4.1 4.2=76, 1.8/599=75...(16) HB2 LEU 91 - H ASN 118 far 0 63 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 601 from nnoeabs.peaks (0.91, 7.74, 118.75 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 117 + H ASN 118 OK 100 100 100 100 3.5-4.5 5159/3.6=68, 3.1/599=64...(15) QG2 VAL 115 + H ASN 118 OK 36 92 45 87 5.4-5.8 3.2/1785=60, 4.3/1784=40...(6) QD2 LEU 59 - H ASN 118 far 0 65 0 - 6.2-10.5 QD1 LEU 126 - H ASN 118 far 0 100 0 - 6.7-11.8 QD1 LEU 55 - H ASN 118 far 0 68 0 - 6.7-9.6 QD1 ILE 124 - H ASN 118 far 0 78 0 - 7.8-8.6 QD2 LEU 41 - H ASN 118 far 0 83 0 - 7.8-11.0 QD1 LEU 41 - H ASN 118 far 0 76 0 - 8.3-10.6 QD2 LEU 27 - H ASN 118 far 0 93 0 - 9.6-11.9 QD1 LEU 27 - H ASN 118 far 0 89 0 - 9.8-13.0 Violated in 4 structures by 0.01 A. Peak 602 from nnoeabs.peaks (1.13, 7.74, 118.75 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 117 + H ASN 118 OK 100 100 100 100 3.5-4.9 3.1/599=68, 2.1/601=56...(16) QG2 VAL 120 + H ASN 118 OK 95 96 100 99 3.9-4.5 8060/3.6=68...(14) HB3 LEU 54 - H ASN 118 far 0 81 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 603 from nnoeabs.peaks (7.74, 7.60, 118.81 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.99: * H ASN 118 + H LYS 119 OK 99 100 100 99 2.4-2.8 1521=88, 1378/606=46...(13) H LEU 58 - H LYS 119 far 0 93 0 - 9.1-11.4 H LEU 126 - H LYS 119 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 604 from nnoeabs.peaks (3.55, 7.60, 118.81 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + H LYS 119 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 605 from nnoeabs.peaks (0.82, 7.60, 118.81 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + H LYS 119 OK 97 100 100 97 2.5-4.3 1.8/606=72, 5912=54...(10) QG1 VAL 115 + H LYS 119 OK 94 99 100 95 4.2-4.9 7965/1385=37, 7979=37...(16) QD1 LEU 93 - H LYS 119 far 5 99 5 - 4.7-7.0 QD2 LEU 91 - H LYS 119 far 0 99 0 - 6.0-7.5 QD1 LEU 59 - H LYS 119 far 0 83 0 - 7.0-9.8 QD1 LEU 111 - H LYS 119 far 0 71 0 - 9.2-10.9 QD2 LEU 55 - H LYS 119 far 0 68 0 - 9.3-12.0 Violated in 12 structures by 0.14 A. Peak 606 from nnoeabs.peaks (2.35, 7.60, 118.81 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.95: * HB3 ASN 118 + H LYS 119 OK 95 100 100 95 2.5-3.8 5913=63, 1378/603=52...(6) Violated in 8 structures by 0.04 A. Peak 609 from nnoeabs.peaks (7.60, 8.65, 114.21 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H VAL 120 OK 100 100 100 100 2.6-3.0 1522=52, 1383/611=49...(20) Violated in 0 structures by 0.00 A. Peak 610 from nnoeabs.peaks (3.83, 8.65, 114.21 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H VAL 120 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 116 + H VAL 120 OK 99 100 100 99 3.4-3.7 8061/1394=60...(19) Violated in 0 structures by 0.00 A. Peak 611 from nnoeabs.peaks (1.88, 8.65, 114.21 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 119 + H VAL 120 OK 100 100 100 100 2.2-2.5 1.8/612=75, 1383/609=57...(18) HB2 LEU 58 - H VAL 120 far 0 95 0 - 7.6-10.6 HB2 ARG 92 - H VAL 120 far 0 98 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 612 from nnoeabs.peaks (1.94, 8.65, 114.21 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 119 + H VAL 120 OK 100 100 100 100 2.7-3.4 5916=90, 1.8/611=71...(15) HG LEU 58 - H VAL 120 far 0 97 0 - 6.3-9.8 HB3 GLU 94 - H VAL 120 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 613 from nnoeabs.peaks (1.46, 8.65, 114.21 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + H VAL 120 OK 100 100 100 100 4.3-5.0 2.9/612=86, 2.9/611=86...(16) HB2 LEU 93 + H VAL 120 OK 49 100 50 98 5.7-7.9 8178/1395=83...(10) HG LEU 91 - H VAL 120 poor 12 60 35 56 4.8-8.0 2.1/7590=28...(6) HB3 LEU 58 - H VAL 120 far 0 65 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 614 from nnoeabs.peaks (1.32, 8.65, 114.21 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + H VAL 120 OK 100 100 100 100 4.4-5.0 5918=97, 2.9/612=84...(15) QG2 THR 17 - H VAL 120 far 0 98 0 - 8.9-10.4 HG CYS 87 - H VAL 120 far 0 99 0 - 9.7-11.4 Violated in 18 structures by 0.11 A. Peak 619 from nnoeabs.peaks (8.65, 7.69, 109.09 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 120 + H THR 121 OK 100 100 100 100 2.6-2.9 1523=98, 1797/624=55...(13) H LEU 117 - H THR 121 far 0 97 0 - 5.6-6.6 H LEU 59 - H THR 121 far 0 90 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 620 from nnoeabs.peaks (4.08, 7.69, 109.09 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 120 + H THR 121 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 55 - H THR 121 far 0 68 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 621 from nnoeabs.peaks (2.30, 7.69, 109.09 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 120 + H THR 121 OK 100 100 100 100 3.7-4.0 5924=85, 2.1/5926=77...(10) HB2 CYS 87 - H THR 121 far 0 60 0 - 7.2-9.0 Violated in 2 structures by 0.00 A. Peak 622 from nnoeabs.peaks (1.03, 7.69, 109.09 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + H THR 121 OK 100 100 100 100 3.8-4.1 3.9=100 QD1 LEU 58 - H THR 121 poor 18 60 30 - 4.1-6.2 Violated in 5 structures by 0.01 A. Peak 623 from nnoeabs.peaks (1.12, 7.69, 109.09 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + H THR 121 OK 100 100 100 100 1.9-2.2 5926=100, 2.1/621=65...(18) QD2 LEU 117 - H THR 121 far 0 96 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 624 from nnoeabs.peaks (7.69, 7.65, 125.52 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.94: * H THR 121 + H ALA 122 OK 94 100 100 94 2.4-2.7 1524=66, 5308/627=30...(10) Violated in 11 structures by 0.03 A. Peak 625 from nnoeabs.peaks (4.41, 7.65, 125.52 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 121 + H ALA 122 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 626 from nnoeabs.peaks (4.56, 7.65, 125.52 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + H ALA 122 OK 100 100 100 100 3.3-4.1 2.1/627=90, 5928=85...(8) Violated in 2 structures by 0.01 A. Peak 627 from nnoeabs.peaks (1.38, 7.65, 125.52 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.95: * QG2 THR 121 + H ALA 122 OK 95 100 100 95 3.3-3.8 5929=51, 5308/624=48...(12) HG LEU 59 - H ALA 122 far 0 71 0 - 7.1-9.5 HB3 LEU 93 - H ALA 122 far 0 99 0 - 8.9-11.6 HB3 LEU 59 - H ALA 122 far 0 60 0 - 9.7-12.4 Violated in 20 structures by 0.61 A. Peak 628 from nnoeabs.peaks (7.65, 8.16, 117.45 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H ASP 123 OK 100 100 100 100 2.7-2.7 1525=100, 1402/630=65...(8) Violated in 0 structures by 0.00 A. Peak 629 from nnoeabs.peaks (4.27, 8.16, 117.45 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: * HA ALA 122 + H ASP 123 OK 97 100 100 97 3.4-3.5 5930=79, 2.1/630=66...(4) HA LEU 58 - H ASP 123 far 0 87 0 - 8.7-12.0 Violated in 20 structures by 0.23 A. Peak 630 from nnoeabs.peaks (1.41, 8.16, 117.45 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 122 + H ASP 123 OK 99 100 100 99 2.7-3.0 5931=86, 2.1/629=61...(9) HB3 LEU 91 - H ASP 123 far 0 90 0 - 7.6-9.3 HG LEU 59 - H ASP 123 far 0 97 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 633 from nnoeabs.peaks (8.16, 7.78, 118.86 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ILE 124 OK 100 100 100 100 2.3-2.6 1526=92, 3.0/634=50...(8) Violated in 0 structures by 0.00 A. Peak 634 from nnoeabs.peaks (4.63, 7.78, 118.86 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 123 + H ILE 124 OK 99 100 100 99 3.3-3.5 5932=87, 3.0/633=49...(7) Violated in 20 structures by 0.28 A. Peak 635 from nnoeabs.peaks (2.75, 7.78, 118.86 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + H ILE 124 OK 100 100 100 100 2.9-3.7 5933=86, 1.8/636=78...(6) Violated in 0 structures by 0.00 A. Peak 636 from nnoeabs.peaks (2.66, 7.78, 118.86 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + H ILE 124 OK 100 100 100 100 3.7-3.9 4.2=74, 1.8/635=71...(8) Violated in 19 structures by 0.07 A. Peak 637 from nnoeabs.peaks (7.78, 8.32, 111.80 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H GLY 125 OK 100 100 100 100 2.4-2.6 1527=100, 3.0/5935=55...(12) Violated in 0 structures by 0.00 A. Peak 638 from nnoeabs.peaks (4.14, 8.32, 111.80 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 124 + H GLY 125 OK 100 100 100 100 3.4-3.5 5935=100, 3.0/1527=45...(10) HB3 SER 72 + H SER 74 OK 32 69 100 46 2.4-3.3 7281=18, 7307/4.7=10...(6) HB3 SER 78 - H SER 74 far 0 59 0 - 6.7-9.0 HA SER 78 - H SER 74 far 0 38 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 639 from nnoeabs.peaks (1.98, 8.32, 111.80 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + H GLY 125 OK 100 100 100 100 3.0-3.1 5936=78, 2.1/640=70...(12) HB2 ARG 71 - H SER 74 far 0 65 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 640 from nnoeabs.peaks (0.96, 8.32, 111.80 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 124 + H GLY 125 OK 100 100 100 100 3.8-3.8 5937=99, 5337/5935=69...(11) Violated in 20 structures by 0.05 A. Peak 641 from nnoeabs.peaks (1.55, 8.32, 111.80 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + H GLY 125 OK 100 100 100 100 4.2-4.4 5938=90, 1413/1527=82...(10) HG2 ARG 81 - H SER 74 far 0 36 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 642 from nnoeabs.peaks (1.24, 8.32, 111.80 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 124 + H GLY 125 OK 100 100 100 100 4.9-5.1 5339/5935=84...(9) HG LEU 77 + H SER 74 OK 66 67 100 99 4.5-5.3 8510/2.9=64, ~7298=48...(11) QD1 ILE 80 - H SER 74 far 0 34 0 - 7.4-8.4 QG2 ILE 80 - H SER 74 far 0 36 0 - 9.8-10.7 Violated in 2 structures by 0.00 A. Peak 643 from nnoeabs.peaks (0.89, 8.32, 111.80 ppm; 4.86 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 124 + H GLY 125 OK 100 100 100 100 4.9-5.0 5940=95, 2.1/641=83...(10) QD2 LEU 126 + H GLY 125 OK 74 92 100 81 3.4-6.2 4.7/644=68, 5347/639=16...(6) QD1 LEU 126 + H GLY 125 OK 71 81 100 88 3.4-6.0 4.7/644=68, 1415/1527=20...(8) QD2 LEU 59 - H GLY 125 far 5 100 5 - 6.2-10.3 QD1 LEU 117 - H GLY 125 far 0 78 0 - 8.4-10.5 HG13 ILE 80 - H SER 74 far 0 53 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 644 from nnoeabs.peaks (8.32, 7.72, 127.22 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.95: * H GLY 125 + H LEU 126 OK 95 100 100 95 1.9-3.0 1528=85, 3.0/645=25...(8) Violated in 0 structures by 0.00 A. Peak 645 from nnoeabs.peaks (3.95, 7.72, 127.22 ppm; 3.06 A): 2 out of 2 assignments used, quality = 0.98: * HA2 GLY 125 + H LEU 126 OK 87 100 100 87 2.7-3.5 3.6=63, 3.0/644=48...(5) HA3 GLY 125 + H LEU 126 OK 87 100 100 87 2.8-3.6 3.6=63, 3.0/644=48...(5) Violated in 0 structures by 0.00 A. Peak 646 from nnoeabs.peaks (3.95, 7.72, 127.22 ppm; 3.06 A): 2 out of 2 assignments used, quality = 0.98: HA2 GLY 125 + H LEU 126 OK 87 100 100 87 2.7-3.5 3.6=63, 3.0/644=48...(5) * HA3 GLY 125 + H LEU 126 OK 87 100 100 87 2.8-3.6 3.6=63, 3.0/644=48...(5) Violated in 0 structures by 0.00 A. Peak 648 from nnoeabs.peaks (4.75, 7.62, 112.64 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 12 + HD21 ASN 12 OK 99 100 100 99 2.7-4.4 4.5=94, 654/1.7=80 Violated in 1 structures by 0.00 A. Peak 649 from nnoeabs.peaks (2.98, 7.62, 112.64 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 650 from nnoeabs.peaks (2.88, 7.62, 112.64 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-3.8 3.5=100 HB2 PHE 40 - HD21 ASN 12 far 0 97 0 - 8.4-13.7 Violated in 1 structures by 0.00 A. Peak 651 from nnoeabs.peaks (7.62, 7.62, 112.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD21 ASN 12 OK 100 100 - 100 Peak 652 from nnoeabs.peaks (6.96, 7.62, 112.64 ppm; 2.46 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HD21 ASN 12 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 107 - HD21 ASN 12 far 0 57 0 - 5.4-11.9 Violated in 0 structures by 0.00 A. Peak 654 from nnoeabs.peaks (4.75, 6.96, 112.64 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: * HA ASN 12 + HD22 ASN 12 OK 97 100 100 97 3.7-4.3 4.5=89, 648/1.7=76 Violated in 1 structures by 0.00 A. Peak 655 from nnoeabs.peaks (2.98, 6.96, 112.64 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 1 structures by 0.00 A. Peak 656 from nnoeabs.peaks (2.88, 6.96, 112.64 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.9-3.9 3.5=100 HB2 PHE 40 - HD22 ASN 12 far 0 97 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 657 from nnoeabs.peaks (7.62, 6.96, 112.64 ppm; 2.44 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD22 ASN 12 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 658 from nnoeabs.peaks (6.96, 6.96, 112.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HD22 ASN 12 OK 100 100 - 100 Peak 659 from nnoeabs.peaks (7.84, 7.41, 108.67 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HD21 ASN 79 OK 100 100 100 100 1.9-3.7 1153=100, 1154/1.7=100...(13) H PHE 83 - HD21 ASN 79 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 661 from nnoeabs.peaks (2.84, 7.41, 108.67 ppm; 4.06 A): 4 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HD21 ASN 79 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 TYR 67 + HD21 ASN 79 OK 98 100 100 98 2.9-4.1 3.8/7206=43, 4054=28...(27) HB3 TYR 67 + HD21 ASN 79 OK 87 100 90 97 3.6-5.8 3.8/7206=43, 4054=26...(24) HG CYS 52 + HD21 ASN 79 OK 28 98 45 62 4.3-6.5 4058/3.5=14...(13) HB2 CYS 76 - HD21 ASN 79 far 0 73 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 662 from nnoeabs.peaks (3.88, 7.41, 108.67 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 79 + HD21 ASN 79 OK 100 100 100 100 2.1-3.3 3.5=100 HD2 PRO 68 - HD21 ASN 79 far 0 60 0 - 6.6-8.0 HA ARG 53 - HD21 ASN 79 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 663 from nnoeabs.peaks (7.41, 7.41, 108.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 79 + HD21 ASN 79 OK 100 100 - 100 Peak 664 from nnoeabs.peaks (8.11, 7.41, 108.67 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 79 + HD21 ASN 79 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 666 from nnoeabs.peaks (4.55, 8.11, 108.67 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + HD22 ASN 79 OK 100 100 100 100 4.2-4.9 4.4=100 HA GLU 82 - HD22 ASN 79 far 0 100 0 - 9.0-10.5 Violated in 9 structures by 0.04 A. Peak 667 from nnoeabs.peaks (2.84, 8.11, 108.67 ppm; 3.99 A): 4 out of 7 assignments used, quality = 1.00: * HB2 ASN 79 + HD22 ASN 79 OK 100 100 100 100 3.4-4.1 3.5=100 HB2 TYR 67 + HD22 ASN 79 OK 98 100 100 99 1.8-2.7 3.8/7207=47, 2.6/4816=34...(28) HB3 TYR 67 + HD22 ASN 79 OK 97 100 100 97 2.5-4.3 3.8/7207=47, 2.6/4816=34...(25) HB2 ASP 36 + H GLY 39 OK 41 63 100 66 3.0-4.8 1.8/8490=39...(4) HG CYS 52 - HD22 ASN 79 far 10 98 10 - 4.1-6.8 HB2 CYS 76 - HD22 ASN 79 far 0 73 0 - 6.3-7.7 HB3 PHE 107 - H GLY 39 far 0 63 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 668 from nnoeabs.peaks (3.88, 8.11, 108.67 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ASN 79 + HD22 ASN 79 OK 100 100 100 100 3.4-4.0 3.5=100 HD2 PRO 68 + HD22 ASN 79 OK 44 60 90 82 4.9-6.3 4.8/7207=48...(10) HA ILE 34 - H GLY 39 far 0 45 0 - 7.8-8.4 HB2 SER 35 - H GLY 39 far 0 34 0 - 8.1-9.4 HA ARG 53 - HD22 ASN 79 far 0 100 0 - 8.5-10.4 HA3 GLY 104 - H GLY 39 far 0 32 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 669 from nnoeabs.peaks (7.41, 8.11, 108.67 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + HD22 ASN 79 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 75 - HD22 ASN 79 far 0 97 0 - 6.8-8.7 H SER 72 - HD22 ASN 79 far 0 95 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 670 from nnoeabs.peaks (8.11, 8.11, 108.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HD22 ASN 79 OK 100 100 - 100 H GLY 39 + H GLY 39 OK 57 57 - 100 Peak 671 from nnoeabs.peaks (8.79, 7.83, 112.68 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.2-4.1 1265=100, 1263/3.5=75...(7) Violated in 0 structures by 0.00 A. Peak 672 from nnoeabs.peaks (4.56, 7.83, 112.68 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.2-4.9 4.4=100 Violated in 4 structures by 0.01 A. Peak 673 from nnoeabs.peaks (2.84, 7.83, 112.68 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 CYS 76 - HD21 ASN 99 far 0 78 0 - 7.7-12.2 Violated in 1 structures by 0.00 A. Peak 674 from nnoeabs.peaks (2.72, 7.83, 112.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HD21 ASN 99 OK 100 100 100 100 3.0-3.7 3.5=100 HB3 ASN 106 - HD21 ASN 99 far 0 100 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 675 from nnoeabs.peaks (7.83, 7.83, 112.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 99 + HD21 ASN 99 OK 100 100 - 100 Peak 676 from nnoeabs.peaks (6.76, 7.83, 112.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 99 + HD21 ASN 99 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 677 from nnoeabs.peaks (8.79, 6.76, 112.68 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.9-4.6 1266=100, 1265/1.7=90...(7) Violated in 0 structures by 0.00 A. Peak 678 from nnoeabs.peaks (4.56, 6.76, 112.68 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HD22 ASN 99 OK 100 100 100 100 3.3-4.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 679 from nnoeabs.peaks (2.84, 6.76, 112.68 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.3-3.7 3.5=100 HB2 CYS 76 - HD22 ASN 99 far 0 78 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 680 from nnoeabs.peaks (2.72, 6.76, 112.68 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.8-4.1 3.5=100 HB3 ASN 106 - HD22 ASN 99 far 0 100 0 - 7.8-11.7 Violated in 6 structures by 0.00 A. Peak 681 from nnoeabs.peaks (7.83, 6.76, 112.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + HD22 ASN 99 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 106 - HD22 ASN 99 far 0 89 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 682 from nnoeabs.peaks (6.76, 6.76, 112.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 99 + HD22 ASN 99 OK 100 100 - 100 Peak 684 from nnoeabs.peaks (4.65, 7.81, 113.69 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HD21 ASN 106 OK 100 100 100 100 4.0-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 685 from nnoeabs.peaks (2.90, 7.81, 113.69 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HD21 ASN 106 OK 100 100 100 100 2.3-3.0 3.5=100 HB2 ASP 100 + HD21 ASN 106 OK 60 99 100 61 4.2-5.1 4816/686=27...(8) HB3 PHE 96 - HD21 ASN 106 far 0 63 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 686 from nnoeabs.peaks (2.72, 7.81, 113.69 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASN 106 + HD21 ASN 106 OK 98 100 100 98 2.2-2.9 3.5=94, 3.0/4806=40...(7) HB3 ASN 108 - HD21 ASN 106 far 5 100 5 - 3.9-7.8 HB3 ASN 99 - HD21 ASN 106 far 0 100 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 687 from nnoeabs.peaks (7.81, 7.81, 113.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 106 + HD21 ASN 106 OK 100 100 - 100 Peak 688 from nnoeabs.peaks (6.94, 7.81, 113.69 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HD21 ASN 106 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 691 from nnoeabs.peaks (2.90, 6.94, 113.69 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HD22 ASN 106 OK 100 100 100 100 3.5-3.8 3.5=100 HB2 ASP 100 - HD22 ASN 106 far 5 99 5 - 5.3-6.5 HB3 PHE 96 - HD22 ASN 106 far 0 63 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 692 from nnoeabs.peaks (2.72, 6.94, 113.69 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HD22 ASN 106 OK 100 100 100 100 3.5-3.8 3.5=100 HB3 ASN 108 - HD22 ASN 106 far 10 100 10 - 2.3-7.7 HB3 ASN 99 - HD22 ASN 106 far 0 100 0 - 8.9-11.4 Violated in 3 structures by 0.03 A. Peak 693 from nnoeabs.peaks (7.81, 6.94, 113.69 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 106 + HD22 ASN 106 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 694 from nnoeabs.peaks (6.94, 6.94, 113.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HD22 ASN 106 OK 100 100 - 100 Peak 695 from nnoeabs.peaks (8.84, 7.65, 113.15 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + HD21 ASN 108 OK 100 100 100 100 1.9-4.8 1320=100, 1318/3.5=87...(5) Violated in 0 structures by 0.00 A. Peak 696 from nnoeabs.peaks (4.14, 7.65, 113.15 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HD21 ASN 108 OK 100 100 100 100 3.6-4.5 4.3=100 HB2 SER 113 - HD21 ASN 108 far 0 97 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 697 from nnoeabs.peaks (2.79, 7.65, 113.15 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.2-3.5 3.5=100 HB2 ASP 97 - HD21 ASN 108 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 698 from nnoeabs.peaks (2.73, 7.65, 113.15 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.1-4.1 3.5=100 HB3 ASN 106 + HD21 ASN 108 OK 37 100 75 49 2.9-7.0 4878=23, 704/1.7=22 Violated in 0 structures by 0.00 A. Peak 699 from nnoeabs.peaks (7.65, 7.65, 113.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD21 ASN 108 OK 100 100 - 100 Peak 700 from nnoeabs.peaks (6.97, 7.65, 113.15 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HD21 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 107 - HD21 ASN 108 far 0 93 0 - 7.5-9.2 H LEU 101 - HD21 ASN 108 far 0 100 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 703 from nnoeabs.peaks (2.79, 6.97, 113.15 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 100 100 2.3-4.1 3.5=100 HB2 ASP 97 - HD22 ASN 108 far 0 100 0 - 8.4-12.6 Violated in 3 structures by 0.00 A. Peak 704 from nnoeabs.peaks (2.73, 6.97, 113.15 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 108 + HD22 ASN 108 OK 100 100 100 100 3.4-4.1 3.5=100 HB3 ASN 106 + HD22 ASN 108 OK 45 100 70 64 2.6-8.5 4879=28, 698/1.7=22...(6) HB3 ASN 99 - HD22 ASN 108 far 0 100 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 705 from nnoeabs.peaks (7.65, 6.97, 113.15 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 706 from nnoeabs.peaks (6.97, 6.97, 113.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 108 + HD22 ASN 108 OK 100 100 - 100 Peak 708 from nnoeabs.peaks (3.55, 5.53, 108.19 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 118 + HD21 ASN 118 OK 100 100 100 100 1.9-4.4 4.4=100 HD2 PRO 60 - HD21 ASN 118 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 709 from nnoeabs.peaks (0.82, 5.53, 108.19 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 118 + HD21 ASN 118 OK 100 100 100 100 2.3-3.5 3.5=100 QG1 VAL 115 - HD21 ASN 118 poor 20 99 20 - 4.7-7.8 QD1 LEU 93 - HD21 ASN 118 far 0 99 0 - 6.6-9.9 QD1 LEU 59 - HD21 ASN 118 far 0 83 0 - 6.7-12.0 QD2 LEU 91 - HD21 ASN 118 far 0 99 0 - 7.1-10.5 QD1 LEU 111 - HD21 ASN 118 far 0 71 0 - 7.6-12.0 QD2 LEU 55 - HD21 ASN 118 far 0 68 0 - 9.4-13.4 QD1 ILE 22 - HD21 ASN 118 far 0 81 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 710 from nnoeabs.peaks (2.35, 5.53, 108.19 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 118 + HD21 ASN 118 OK 100 100 100 100 2.2-3.5 3.5=100 HB2 LEU 54 - HD21 ASN 118 far 0 78 0 - 8.8-12.0 HB VAL 18 - HD21 ASN 118 far 0 100 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 711 from nnoeabs.peaks (5.53, 5.53, 108.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HD21 ASN 118 OK 100 100 - 100 Peak 712 from nnoeabs.peaks (6.12, 5.53, 108.19 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HD21 ASN 118 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 714 from nnoeabs.peaks (3.55, 6.12, 108.19 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.3-5.1 4.4=100 Violated in 1 structures by 0.01 A. Peak 715 from nnoeabs.peaks (0.82, 6.12, 108.19 ppm; 4.38 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 QG1 VAL 115 - HD22 ASN 118 far 10 99 10 - 3.4-8.3 QD1 LEU 93 - HD22 ASN 118 far 0 99 0 - 7.1-11.0 QD1 LEU 111 - HD22 ASN 118 far 0 71 0 - 7.7-12.7 QD1 LEU 59 - HD22 ASN 118 far 0 83 0 - 7.8-11.8 QD2 LEU 91 - HD22 ASN 118 far 0 99 0 - 8.3-10.7 QD1 ILE 22 - HD22 ASN 118 far 0 81 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 716 from nnoeabs.peaks (2.35, 6.12, 108.19 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 HB VAL 18 - HD22 ASN 118 far 0 100 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 717 from nnoeabs.peaks (5.53, 6.12, 108.19 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HD22 ASN 118 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 718 from nnoeabs.peaks (6.12, 6.12, 108.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HD22 ASN 118 OK 100 100 - 100 Peak 721 from nnoeabs.peaks (2.08, 7.37, 111.63 ppm; 4.59 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.5-4.5 4.5=100 HB3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.4-4.6 4.5=100 HB2 GLU 15 + HE21 GLN 16 OK 44 99 70 64 4.6-8.3 5445/6.6=30, 1914/3.5=18...(6) HB2 LEU 114 - HE21 GLN 16 far 10 100 10 - 5.7-12.7 HG3 PRO 37 - HE21 GLN 16 far 0 60 0 - 8.2-11.7 HG LEU 21 - HE21 GLN 16 far 0 100 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 722 from nnoeabs.peaks (2.08, 7.37, 111.63 ppm; 4.59 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.4-4.6 4.5=100 HB2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.5-4.5 4.5=100 HB2 GLU 15 + HE21 GLN 16 OK 45 99 70 64 4.6-8.3 5445/6.6=30, 1914/3.5=18...(6) HB2 LEU 114 - HE21 GLN 16 far 10 100 10 - 5.7-12.7 HG LEU 21 - HE21 GLN 16 far 0 100 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 723 from nnoeabs.peaks (2.30, 7.37, 111.63 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 2.1-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 724 from nnoeabs.peaks (2.40, 7.37, 111.63 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 2.1-3.4 3.5=100 HG2 MET 11 - HE21 GLN 16 poor 17 85 20 - 3.8-10.6 HG2 GLU 15 - HE21 GLN 16 far 0 60 0 - 5.4-11.0 Violated in 0 structures by 0.00 A. Peak 725 from nnoeabs.peaks (7.37, 7.37, 111.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HE21 GLN 16 OK 100 100 - 100 Peak 726 from nnoeabs.peaks (6.71, 7.37, 111.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HE21 GLN 16 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 729 from nnoeabs.peaks (2.08, 6.71, 111.63 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.1-5.2 4.5=100 HB3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.9-5.0 4.5=100 HB2 GLU 15 - HE22 GLN 16 far 0 99 0 - 6.2-8.6 HB2 LEU 114 - HE22 GLN 16 far 0 100 0 - 6.2-13.0 HG LEU 21 - HE22 GLN 16 far 0 100 0 - 9.3-13.2 HG3 PRO 37 - HE22 GLN 16 far 0 60 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 730 from nnoeabs.peaks (2.08, 6.71, 111.63 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.9-5.0 4.5=100 HB2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.1-5.2 4.5=100 HB2 GLU 15 - HE22 GLN 16 far 0 99 0 - 6.2-8.6 HB2 LEU 114 - HE22 GLN 16 far 0 100 0 - 6.2-13.0 HG LEU 21 - HE22 GLN 16 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 731 from nnoeabs.peaks (2.30, 6.71, 111.63 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 1 structures by 0.00 A. Peak 732 from nnoeabs.peaks (2.40, 6.71, 111.63 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 HG2 MET 11 - HE22 GLN 16 far 8 85 10 - 4.1-11.2 HG2 GLU 15 - HE22 GLN 16 far 0 60 0 - 7.1-11.5 Violated in 3 structures by 0.00 A. Peak 733 from nnoeabs.peaks (7.37, 6.71, 111.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HE22 GLN 16 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 734 from nnoeabs.peaks (6.71, 6.71, 111.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HE22 GLN 16 OK 100 100 - 100 Peak 736 from nnoeabs.peaks (3.21, 6.76, 108.88 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.0-5.2 2852/3.5=80, 5.5=79...(15) Violated in 3 structures by 0.01 A. Peak 737 from nnoeabs.peaks (0.92, 6.76, 108.88 ppm; 4.81 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + HE21 GLN 42 OK 100 100 100 100 1.9-4.9 4.4=100 QD1 LEU 41 - HE21 GLN 42 far 5 92 5 - 6.2-9.4 QD2 LEU 41 - HE21 GLN 42 far 3 63 5 - 5.5-9.8 QD1 LEU 27 - HE21 GLN 42 far 0 98 0 - 7.8-10.9 QD2 LEU 27 - HE21 GLN 42 far 0 99 0 - 7.9-11.5 Violated in 1 structures by 0.00 A. Peak 738 from nnoeabs.peaks (1.64, 6.76, 108.88 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.1-5.0 4.4=100 HG LEU 101 + HE21 GLN 42 OK 83 89 95 98 3.9-6.2 2.1/6789=75, ~7723=56...(15) HB3 LEU 41 - HE21 GLN 42 far 8 83 10 - 5.7-8.6 HG LEU 51 - HE21 GLN 42 far 0 100 0 - 7.2-10.7 Violated in 3 structures by 0.02 A. Peak 739 from nnoeabs.peaks (1.76, 6.76, 108.88 ppm; 3.76 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.7-4.1 3.5=100 HB3 LYS 46 + HE21 GLN 42 OK 74 99 80 94 2.5-7.4 2849=33, ~6795=30...(15) HB2 LEU 45 + HE21 GLN 42 OK 55 99 70 79 3.0-7.2 6032/736=35...(11) HD2 LYS 109 - HE21 GLN 42 far 0 100 0 - 9.7-14.4 HD3 LYS 109 - HE21 GLN 42 far 0 99 0 - 9.9-14.3 Violated in 2 structures by 0.00 A. Peak 740 from nnoeabs.peaks (1.69, 6.76, 108.88 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 LEU 41 - HE21 GLN 42 far 0 60 0 - 5.7-8.6 Violated in 0 structures by 0.00 A. Peak 741 from nnoeabs.peaks (6.76, 6.76, 108.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 42 + HE21 GLN 42 OK 100 100 - 100 Peak 742 from nnoeabs.peaks (6.62, 6.76, 108.88 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HE21 GLN 42 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 747 from nnoeabs.peaks (1.76, 6.62, 108.88 ppm; 4.20 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLN 42 + HE22 GLN 42 OK 100 100 100 100 3.5-4.1 3.5=100 HB3 LYS 46 + HE22 GLN 42 OK 57 99 60 97 2.5-7.4 1.8/6795=48, 3.5/6794=47...(13) HB2 LEU 45 + HE22 GLN 42 OK 42 99 50 84 3.3-7.8 6839/6792=44...(9) HD2 LYS 109 - HE22 GLN 42 far 0 100 0 - 8.3-14.4 HD3 LYS 109 - HE22 GLN 42 far 0 99 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 748 from nnoeabs.peaks (1.69, 6.62, 108.88 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HE22 GLN 42 OK 100 100 100 100 2.2-4.1 3.5=100 HB3 LEU 41 - HE22 GLN 42 far 0 60 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 749 from nnoeabs.peaks (6.76, 6.62, 108.88 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HE22 GLN 42 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 107 - HE22 GLN 42 far 0 97 0 - 5.9-9.2 H VAL 110 - HE22 GLN 42 far 0 71 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 750 from nnoeabs.peaks (6.62, 6.62, 108.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HE22 GLN 42 OK 100 100 - 100 Peak 752 from nnoeabs.peaks (4.27, 7.71, 111.47 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HE21 GLN 103 OK 100 100 100 100 2.8-4.4 4722=92, 4749/756=80...(6) Violated in 0 structures by 0.00 A. Peak 753 from nnoeabs.peaks (2.37, 7.71, 111.47 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HE21 GLN 103 OK 100 100 100 100 3.9-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 754 from nnoeabs.peaks (1.98, 7.71, 111.47 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HE21 GLN 103 OK 100 100 100 100 3.9-4.6 4.6=100 HB2 LYS 46 - HE21 GLN 103 far 0 92 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 755 from nnoeabs.peaks (2.64, 7.71, 111.47 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HE21 GLN 103 OK 100 100 100 100 2.2-3.4 3.5=100 HE2 LYS 46 - HE21 GLN 103 far 0 96 0 - 5.4-9.9 Violated in 0 structures by 0.00 A. Peak 756 from nnoeabs.peaks (2.52, 7.71, 111.47 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.97: * HG3 GLN 103 + HE21 GLN 103 OK 97 100 100 97 2.1-3.0 3.5=93, 7762/7763=32...(5) HE3 LYS 46 - HE21 GLN 103 far 4 83 5 - 4.4-9.2 Violated in 0 structures by 0.00 A. Peak 757 from nnoeabs.peaks (7.71, 7.71, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HE21 GLN 103 OK 100 100 - 100 Peak 758 from nnoeabs.peaks (6.90, 7.71, 111.47 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 103 + HE21 GLN 103 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 102 + HE21 GLN 103 OK 23 65 70 50 2.9-4.1 2.2/7763=22, ~7764=12...(8) Violated in 0 structures by 0.00 A. Peak 761 from nnoeabs.peaks (2.37, 6.90, 111.47 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HE22 GLN 103 OK 100 100 100 100 4.2-5.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 763 from nnoeabs.peaks (2.64, 6.90, 111.47 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HE22 GLN 103 OK 100 100 100 100 3.5-4.0 3.5=100 HE2 LYS 46 - HE22 GLN 103 far 0 96 0 - 5.9-11.3 Violated in 0 structures by 0.00 A. Peak 764 from nnoeabs.peaks (2.52, 6.90, 111.47 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HE22 GLN 103 OK 100 100 100 100 3.4-3.8 3.5=100 HE3 LYS 46 - HE22 GLN 103 far 4 83 5 - 5.3-10.6 Violated in 0 structures by 0.00 A. Peak 765 from nnoeabs.peaks (7.71, 6.90, 111.47 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HE22 GLN 103 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 766 from nnoeabs.peaks (6.90, 6.90, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 103 + HE22 GLN 103 OK 100 100 - 100 Peak 768 from nnoeabs.peaks (4.38, 7.43, 111.76 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.97: * HA GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.4-5.0 3.0/769=53, 5.9=49...(7) HA ASP 100 + HE21 GLN 105 OK 46 63 90 81 3.5-6.2 7695/4.5=38, 7696/4.5=35...(6) HA CYS 76 - H SER 72 far 10 67 15 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 769 from nnoeabs.peaks (2.08, 7.43, 111.76 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.98: * HB2 GLN 105 + HE21 GLN 105 OK 98 100 100 98 2.3-4.3 4.5=75, 1.8/770=45...(7) HB3 PRO 70 + H SER 72 OK 37 55 75 91 3.5-5.9 3.9/1474=49...(9) HB2 LEU 101 - HE21 GLN 105 far 0 76 0 - 8.9-11.5 HG3 GLU 69 - H SER 72 far 0 82 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 770 from nnoeabs.peaks (1.82, 7.43, 111.76 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLN 105 + HE21 GLN 105 OK 96 100 100 96 2.0-4.6 4.5=61, 1.8/769=49...(7) HG2 GLU 75 + H SER 72 OK 81 91 100 89 2.5-4.1 3.0/7284=43...(9) HG2 GLU 73 - H SER 72 far 0 71 0 - 6.1-8.6 HG3 GLU 73 - H SER 72 far 0 69 0 - 7.2-8.4 HB2 GLU 69 - H SER 72 far 0 80 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 771 from nnoeabs.peaks (2.28, 7.43, 111.76 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.1-3.6 3.5=88, 3.0/769=29...(6) HG3 GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.2-3.6 3.5=88, 3.0/769=29...(6) Violated in 0 structures by 0.00 A. Peak 772 from nnoeabs.peaks (2.28, 7.43, 111.76 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.2-3.6 3.5=88, 3.0/769=29...(6) HG2 GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.1-3.6 3.5=88, 3.0/769=29...(6) Violated in 0 structures by 0.00 A. Peak 773 from nnoeabs.peaks (7.43, 7.43, 111.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 H SER 72 + H SER 72 OK 89 89 - 100 Peak 774 from nnoeabs.peaks (6.85, 7.43, 111.76 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 102 - H SER 72 far 0 69 0 - 7.2-8.9 QE TYR 102 - HE21 GLN 105 far 0 81 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 779 from nnoeabs.peaks (2.28, 6.85, 111.76 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 780 from nnoeabs.peaks (2.28, 6.85, 111.76 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 HG2 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 781 from nnoeabs.peaks (7.43, 6.85, 111.76 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 782 from nnoeabs.peaks (6.85, 6.85, 111.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 783 from nnoeabs.peaks (8.49, 8.49, 110.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 2 + H GLY 2 OK 100 100 - 100 Peak 784 from nnoeabs.peaks (3.90, 8.49, 110.01 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 785 from nnoeabs.peaks (8.21, 8.21, 121.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 H ASP 100 + H ASP 100 OK 86 86 - 100 Peak 786 from nnoeabs.peaks (4.37, 8.21, 121.29 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 HA ASP 100 + H ASP 100 OK 83 83 100 100 2.8-2.9 2.9=100 HA GLN 105 - H ASP 100 far 0 86 0 - 6.7-7.4 HA SER 35 - H MET 11 far 0 97 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 787 from nnoeabs.peaks (1.98, 8.21, 121.29 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + H MET 11 OK 100 100 100 100 2.3-4.0 4.1=100 HB3 GLN 103 - H ASP 100 poor 19 94 20 - 5.2-7.3 HB2 LYS 46 - H ASP 100 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 788 from nnoeabs.peaks (1.92, 8.21, 121.29 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.5-3.8 4.1=100 HB2 LYS 109 - H ASP 100 far 0 72 0 - 6.3-8.3 HB ILE 80 - H ASP 100 far 0 93 0 - 7.5-8.3 HG LEU 84 - H ASP 100 far 0 55 0 - 8.6-9.6 HB2 LEU 84 - H ASP 100 far 0 86 0 - 9.2-10.3 HB2 ARG 81 - H ASP 100 far 0 91 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 789 from nnoeabs.peaks (2.38, 8.21, 121.29 ppm; 5.64 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + H MET 11 OK 100 100 100 100 2.2-5.2 5.1=100 HB2 GLN 103 + H ASP 100 OK 84 93 100 90 5.1-7.1 7773/3.6=85, 6188/2.9=31 HG2 GLU 15 - H MET 11 far 5 97 5 - 6.7-10.6 HG3 GLN 16 - H MET 11 lone 2 85 25 8 5.1-10.6 13/4.6=4, 1854/4.1=1, 1848/4.1=1 Violated in 0 structures by 0.00 A. Peak 790 from nnoeabs.peaks (2.43, 8.21, 121.29 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + H MET 11 OK 100 100 100 100 2.2-5.2 5.1=100 Violated in 0 structures by 0.00 A. Peak 791 from nnoeabs.peaks (8.67, 8.67, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H ASN 12 OK 100 100 - 100 Peak 792 from nnoeabs.peaks (4.75, 8.67, 120.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + H ASN 12 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 793 from nnoeabs.peaks (2.98, 8.67, 120.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + H ASN 12 OK 100 100 100 100 2.1-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 794 from nnoeabs.peaks (2.88, 8.67, 120.34 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + H ASN 12 OK 100 100 100 100 2.1-4.1 4.0=100 HE2 LYS 119 - H ASN 12 far 0 81 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 797 from nnoeabs.peaks (8.50, 8.50, 116.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 13 + H SER 13 OK 100 100 - 100 Peak 798 from nnoeabs.peaks (4.21, 8.50, 116.08 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + H SER 13 OK 100 100 100 100 2.8-2.9 2.9=100 HA THR 17 - H SER 13 far 0 85 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 799 from nnoeabs.peaks (3.87, 8.50, 116.08 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 13 + H SER 13 OK 100 100 100 100 2.6-3.6 4.0=100 HA GLU 15 - H SER 13 far 0 81 0 - 6.5-7.3 HB3 SER 112 - H SER 13 far 0 83 0 - 8.1-12.3 HB2 SER 112 - H SER 13 far 0 78 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 800 from nnoeabs.peaks (3.76, 8.50, 116.08 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 13 + H SER 13 OK 100 100 100 100 2.2-3.6 4.0=100 HA GLU 38 - H SER 13 far 0 99 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 801 from nnoeabs.peaks (8.84, 8.84, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 14 + H ALA 14 OK 100 100 - 100 Peak 802 from nnoeabs.peaks (4.02, 8.84, 126.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 14 + H ALA 14 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 37 - H ALA 14 far 0 78 0 - 5.9-7.7 HA GLN 16 - H ALA 14 far 0 97 0 - 6.8-7.5 HA PHE 107 - H ALA 14 far 0 92 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 803 from nnoeabs.peaks (1.47, 8.84, 126.92 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + H ALA 14 OK 100 100 100 100 2.0-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 804 from nnoeabs.peaks (8.77, 8.77, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H GLU 15 OK 100 100 - 100 Peak 805 from nnoeabs.peaks (3.85, 8.77, 119.55 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 15 + H GLU 15 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 13 - H GLU 15 far 8 81 10 - 5.0-6.0 HA THR 19 - H GLU 15 far 0 99 0 - 9.0-9.9 HA THR 33 - H GLU 15 far 0 97 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 806 from nnoeabs.peaks (2.09, 8.77, 119.55 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + H GLU 15 OK 100 100 100 100 2.4-2.8 1910=75, 1.8/807=69...(17) HB3 GLN 16 - H GLU 15 far 10 99 10 - 4.8-6.6 HB2 GLN 16 - H GLU 15 far 0 99 0 - 5.1-6.5 HB3 GLU 38 - H GLU 15 far 0 65 0 - 6.4-8.6 HB2 LEU 114 - H GLU 15 far 0 100 0 - 8.3-9.8 HG LEU 21 - H GLU 15 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 807 from nnoeabs.peaks (2.14, 8.77, 119.55 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 15 + H GLU 15 OK 99 100 100 99 3.6-3.6 1.8/806=73, 1916=73...(11) HB VAL 115 - H GLU 15 far 0 100 0 - 9.4-10.8 Violated in 20 structures by 0.16 A. Peak 808 from nnoeabs.peaks (2.37, 8.77, 119.55 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + H GLU 15 OK 100 100 100 100 2.2-3.4 1922=88, 1.8/809=67...(15) HG3 GLN 16 - H GLU 15 poor 19 60 50 63 4.6-6.8 4.9/1430=31, 5.0/1539=24...(5) HB VAL 18 - H GLU 15 far 0 97 0 - 5.2-6.3 HG2 MET 11 - H GLU 15 far 0 97 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 809 from nnoeabs.peaks (2.25, 8.77, 119.55 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + H GLU 15 OK 100 100 100 100 1.9-2.6 1928=91, 1.8/1922=76...(15) HG3 GLU 38 - H GLU 15 far 15 97 15 - 5.0-9.0 HG2 GLU 38 - H GLU 15 far 5 97 5 - 5.3-8.6 Violated in 0 structures by 0.00 A. Peak 810 from nnoeabs.peaks (8.45, 8.45, 118.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + H GLN 16 OK 100 100 - 100 Peak 811 from nnoeabs.peaks (4.03, 8.45, 118.13 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 16 + H GLN 16 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 14 + H GLN 16 OK 90 97 100 93 4.0-5.0 3.6/1430=49, 5951/34=42...(9) HD3 PRO 37 - H GLN 16 far 0 97 0 - 7.5-8.5 HA SER 112 - H GLN 16 far 0 68 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 812 from nnoeabs.peaks (2.08, 8.45, 118.13 ppm; 3.20 A): 3 out of 7 assignments used, quality = 1.00: * HB2 GLN 16 + H GLN 16 OK 96 100 100 96 2.5-3.6 4.0=49, 3.0/1966=38...(13) HB3 GLN 16 + H GLN 16 OK 96 100 100 96 2.2-3.6 4.0=49, 3.0/1966=38...(13) HB2 GLU 15 + H GLN 16 OK 94 99 100 96 2.1-4.1 1.8/31=51, 5445=48...(14) HG3 PRO 37 - H GLN 16 far 0 60 0 - 5.2-6.2 HB2 LEU 114 - H GLN 16 far 0 100 0 - 8.2-9.0 HG LEU 21 - H GLN 16 far 0 100 0 - 8.4-9.2 HB3 GLU 38 - H GLN 16 far 0 85 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 813 from nnoeabs.peaks (2.08, 8.45, 118.13 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 16 + H GLN 16 OK 96 100 100 96 2.5-3.6 4.0=49, 3.0/1966=38...(13) * HB3 GLN 16 + H GLN 16 OK 96 100 100 96 2.2-3.6 4.0=49, 3.0/1966=38...(13) HB2 GLU 15 + H GLN 16 OK 95 99 100 96 2.1-4.1 1.8/31=51, 5445=48...(14) HB2 LEU 114 - H GLN 16 far 0 100 0 - 8.2-9.0 HG LEU 21 - H GLN 16 far 0 100 0 - 8.4-9.2 HB3 GLU 38 - H GLN 16 far 0 83 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 814 from nnoeabs.peaks (2.30, 8.45, 118.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + H GLN 16 OK 100 100 100 100 1.8-4.4 1958=100, 1.8/1966=82...(13) Violated in 2 structures by 0.02 A. Peak 815 from nnoeabs.peaks (2.40, 8.45, 118.13 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + H GLN 16 OK 100 100 100 100 2.3-4.2 1966=89, 1.8/1958=69...(14) HG2 GLU 15 + H GLN 16 OK 59 60 100 98 3.5-4.9 1.8/33=61, 3.0/31=56...(10) HG2 MET 11 - H GLN 16 far 4 85 5 - 4.8-9.7 Violated in 2 structures by 0.02 A. Peak 818 from nnoeabs.peaks (7.99, 7.99, 118.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 17 + H THR 17 OK 100 100 - 100 H THR 116 + H THR 116 OK 46 46 - 100 Peak 819 from nnoeabs.peaks (4.23, 7.99, 118.31 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HA THR 17 + H THR 17 OK 100 100 100 100 2.7-2.8 3.0=100 HA SER 13 + H THR 17 OK 75 85 100 89 3.8-4.5 5949=37, 5944/34=31...(10) HB THR 19 - H THR 17 far 0 93 0 - 5.7-6.4 HA SER 13 - H THR 116 far 0 55 0 - 7.3-9.8 HA THR 17 - H THR 116 far 0 72 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 820 from nnoeabs.peaks (4.33, 7.99, 118.31 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 17 + H THR 17 OK 99 100 100 99 2.4-2.6 1978=68, 2.1/821=54...(13) HB THR 17 - H THR 116 far 0 72 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 821 from nnoeabs.peaks (1.33, 7.99, 118.31 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 17 + H THR 17 OK 100 100 100 100 3.7-3.8 2.1/820=78, 4.0=78...(12) HG3 LYS 119 - H THR 116 far 3 68 5 - 5.1-7.3 QG2 THR 17 - H THR 116 far 0 72 0 - 6.3-7.3 QG2 THR 23 - H THR 17 far 0 96 0 - 7.9-9.2 HG CYS 87 - H THR 116 far 0 59 0 - 8.8-10.9 HG3 LYS 119 - H THR 17 far 0 98 0 - 9.4-11.6 Violated in 20 structures by 0.06 A. Peak 822 from nnoeabs.peaks (8.59, 8.59, 122.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + H VAL 18 OK 100 100 - 100 Peak 823 from nnoeabs.peaks (3.48, 8.59, 122.52 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H VAL 18 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 44 - H VAL 18 far 0 87 0 - 8.3-10.2 HB2 SER 44 - H VAL 18 far 0 76 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 824 from nnoeabs.peaks (2.36, 8.59, 122.52 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 18 + H VAL 18 OK 99 100 100 99 2.3-2.7 1991=80, 2.1/825=66...(11) HG2 GLU 15 - H VAL 18 far 0 97 0 - 5.7-7.3 HB3 ASN 118 - H VAL 18 far 0 100 0 - 8.4-11.6 HG2 MET 11 - H VAL 18 far 0 83 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 825 from nnoeabs.peaks (1.21, 8.59, 122.52 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 18 + H VAL 18 OK 100 100 100 100 2.0-2.4 1996=92, 2.1/824=61...(16) HB3 LEU 111 - H VAL 18 far 0 99 0 - 8.6-10.0 HB3 LEU 24 - H VAL 18 far 0 95 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 826 from nnoeabs.peaks (0.98, 8.59, 122.52 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + H VAL 18 OK 100 100 100 100 3.7-3.8 4.0=86, 2.1/825=84...(14) HB3 LEU 27 - H VAL 18 far 0 78 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 827 from nnoeabs.peaks (8.02, 8.02, 113.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 19 + H THR 19 OK 100 100 - 100 Peak 828 from nnoeabs.peaks (3.84, 8.02, 113.87 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HA THR 19 + H THR 19 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 15 + H THR 19 OK 70 99 80 88 4.2-5.3 6319/49=39, 6320/50=37...(7) HA THR 33 - H THR 19 far 0 87 0 - 7.5-10.1 HB3 SER 29 - H THR 19 far 0 57 0 - 8.3-11.0 HB2 SER 13 - H THR 19 far 0 63 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 829 from nnoeabs.peaks (4.25, 8.02, 113.87 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 19 + H THR 19 OK 98 100 100 98 2.2-2.9 2010=78, 2.1/830=53...(10) HA THR 17 - H THR 19 far 9 93 10 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 830 from nnoeabs.peaks (1.26, 8.02, 113.87 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 19 + H THR 19 OK 100 100 100 100 2.6-3.8 4.0=80, 2.1/829=79...(7) HG3 LYS 32 - H THR 19 far 0 100 0 - 10.0-15.0 Violated in 5 structures by 0.01 A. Peak 831 from nnoeabs.peaks (8.28, 8.28, 125.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 20 + H TRP 20 OK 100 100 - 100 Peak 832 from nnoeabs.peaks (4.60, 8.28, 125.58 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H TRP 20 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 833 from nnoeabs.peaks (3.70, 8.28, 125.58 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: * HB2 TRP 20 + H TRP 20 OK 98 100 100 98 2.3-2.9 1.8/834=72, 2028=64...(11) HD3 PRO 30 - H TRP 20 far 0 92 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 834 from nnoeabs.peaks (3.22, 8.28, 125.58 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.97: * HB3 TRP 20 + H TRP 20 OK 97 100 100 97 2.3-2.8 1.8/833=69, 4.0=56...(11) Violated in 0 structures by 0.00 A. Peak 835 from nnoeabs.peaks (7.29, 8.28, 125.58 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 20 + H TRP 20 OK 100 100 100 100 4.9-5.0 4532/3.0=90, 4632=84...(10) HZ PHE 40 - H TRP 20 far 0 100 0 - 8.5-10.5 Violated in 20 structures by 0.21 A. Peak 836 from nnoeabs.peaks (7.55, 8.28, 125.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: * HE3 TRP 20 + H TRP 20 OK 98 99 100 99 4.4-4.7 4.2/834=60, 4.2/833=60...(8) Violated in 20 structures by 0.26 A. Peak 841 from nnoeabs.peaks (8.21, 8.21, 116.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + H LEU 21 OK 100 100 - 100 Peak 842 from nnoeabs.peaks (3.38, 8.21, 116.61 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + H LEU 21 OK 100 100 100 100 2.7-2.9 3.0=100 HA VAL 50 - H LEU 21 far 0 99 0 - 8.8-10.6 HB3 PHE 40 - H LEU 21 far 0 63 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 843 from nnoeabs.peaks (1.93, 8.21, 116.61 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + H LEU 21 OK 100 100 100 100 2.3-2.6 3.8=83, 3.0/845=59...(19) HB ILE 22 + H LEU 21 OK 60 89 90 75 4.6-5.2 3.9/65=42, 4.4/1569=29...(6) HG LEU 58 - H LEU 21 far 0 99 0 - 8.9-11.9 HB2 GLU 28 - H LEU 21 far 0 78 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 844 from nnoeabs.peaks (1.05, 8.21, 116.61 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + H LEU 21 OK 100 100 100 100 3.6-3.6 3.8=100 HG13 ILE 34 - H LEU 21 far 0 95 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 845 from nnoeabs.peaks (2.08, 8.21, 116.61 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 21 + H LEU 21 OK 100 100 100 100 2.2-2.7 2119=59, 2.1/2126=56...(19) HB3 GLN 16 - H LEU 21 far 0 100 0 - 6.9-8.7 HB2 GLN 16 - H LEU 21 far 0 100 0 - 7.1-8.4 HB2 LEU 114 - H LEU 21 far 0 100 0 - 7.1-8.7 HB2 ARG 57 - H LEU 21 far 0 97 0 - 8.5-9.8 HB2 GLU 15 - H LEU 21 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 846 from nnoeabs.peaks (0.65, 8.21, 116.61 ppm; 3.74 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + H LEU 21 OK 100 100 100 100 3.7-3.8 2126=100, 2.1/845=77...(18) QG2 VAL 26 + H LEU 21 OK 51 60 100 85 4.3-4.7 8230=27, 2138/2133=20...(13) QD2 LEU 24 + H LEU 21 OK 22 98 25 90 5.0-6.4 ~6403=30, ~6466=30...(13) QD1 LEU 45 - H LEU 21 far 0 98 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 847 from nnoeabs.peaks (0.23, 8.21, 116.61 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + H LEU 21 OK 100 100 100 100 2.9-3.7 2133=100, 2.1/845=79...(17) QD1 LEU 54 + H LEU 21 OK 29 85 40 86 5.0-6.0 6991/3.0=38, 2125/845=24...(10) Violated in 0 structures by 0.00 A. Peak 848 from nnoeabs.peaks (8.30, 8.30, 119.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + H ILE 22 OK 100 100 - 100 Peak 849 from nnoeabs.peaks (4.21, 8.30, 119.46 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H ILE 22 OK 100 100 100 100 2.7-2.8 3.0=100 HA THR 17 - H ILE 22 far 0 85 0 - 5.8-7.3 HA VAL 26 - H ILE 22 far 0 100 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 850 from nnoeabs.peaks (1.91, 8.30, 119.46 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + H ILE 22 OK 100 100 100 100 2.4-2.9 2147=61, 2.1/2154=50...(19) HB2 LEU 21 + H ILE 22 OK 86 89 100 98 2.4-2.8 1.8/68=40, 3.8/65=32...(23) HB2 GLU 28 - H ILE 22 far 0 100 0 - 7.8-8.9 HB VAL 50 - H ILE 22 far 0 73 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 851 from nnoeabs.peaks (0.92, 8.30, 119.46 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 22 + H ILE 22 OK 100 100 100 100 3.7-3.8 2154=77, 2155/3.0=56...(18) QD2 LEU 27 + H ILE 22 OK 98 100 100 98 2.8-4.6 6537=31, 2.1/6538=28...(22) QD1 LEU 27 - H ILE 22 far 10 100 10 - 4.4-5.9 QD1 LEU 41 - H ILE 22 far 0 99 0 - 5.1-8.6 QD1 LEU 126 - H ILE 22 far 0 90 0 - 9.2-20.3 QG2 VAL 115 - H ILE 22 far 0 100 0 - 9.9-11.2 Violated in 15 structures by 0.07 A. Peak 852 from nnoeabs.peaks (1.85, 8.30, 119.46 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + H ILE 22 OK 100 100 100 100 1.8-3.3 1.8/853=67, 2.1/854=62...(18) HG LEU 41 - H ILE 22 far 0 92 0 - 7.4-10.6 HB3 GLU 28 - H ILE 22 far 0 81 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 853 from nnoeabs.peaks (0.84, 8.30, 119.46 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 22 + H ILE 22 OK 100 100 100 100 1.8-3.8 1.8/852=77, 2145/3.0=56...(17) HB2 ASN 118 - H ILE 22 far 0 90 0 - 8.6-12.3 QD2 LEU 114 - H ILE 22 far 0 93 0 - 8.6-9.4 Violated in 5 structures by 0.05 A. Peak 854 from nnoeabs.peaks (0.80, 8.30, 119.46 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 22 + H ILE 22 OK 100 100 100 100 3.3-3.7 2.1/852=70, 2175=68...(17) HB2 ASN 118 - H ILE 22 far 0 81 0 - 8.6-12.3 QD1 LEU 111 - H ILE 22 far 0 100 0 - 8.8-10.2 Violated in 16 structures by 0.07 A. Peak 855 from nnoeabs.peaks (8.74, 8.74, 120.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H THR 23 OK 100 100 - 100 Peak 856 from nnoeabs.peaks (3.94, 8.74, 120.32 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + H THR 23 OK 100 100 100 100 2.7-2.8 3.0=100 HA2 GLY 25 - H THR 23 far 0 100 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 857 from nnoeabs.peaks (4.51, 8.74, 120.32 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 23 + H THR 23 OK 98 100 100 98 2.2-2.9 2186=78, 2.1/858=62...(6) HA LEU 27 - H THR 23 far 0 81 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 858 from nnoeabs.peaks (1.32, 8.74, 120.32 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + H THR 23 OK 100 100 100 100 1.9-2.9 2190=95, 2.1/857=69...(10) QG2 THR 17 - H THR 23 far 0 96 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 859 from nnoeabs.peaks (8.09, 8.09, 119.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H LEU 24 OK 100 100 - 100 Peak 860 from nnoeabs.peaks (4.10, 8.09, 119.66 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 24 + H LEU 24 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 25 + H LEU 24 OK 66 90 80 91 4.8-5.2 3.0/1439=56, 3.6/6482=32...(10) HA ARG 57 - H LEU 24 far 0 90 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 861 from nnoeabs.peaks (1.51, 8.09, 119.66 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + H LEU 24 OK 100 100 100 100 2.2-3.4 1.8/862=61, 3.9=59...(17) HB3 LEU 58 - H LEU 24 far 0 85 0 - 10.0-11.6 Violated in 7 structures by 0.05 A. Peak 862 from nnoeabs.peaks (1.22, 8.09, 119.66 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + H LEU 24 OK 100 100 100 100 2.1-3.6 1.8/861=82, 3.9=79...(16) QG2 VAL 18 - H LEU 24 far 0 95 0 - 8.4-9.7 Violated in 1 structures by 0.00 A. Peak 863 from nnoeabs.peaks (1.45, 8.09, 119.66 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 24 + H LEU 24 OK 99 100 100 99 2.1-3.3 2215=66, 2.1/864=50...(12) HG3 ARG 57 - H LEU 24 far 0 89 0 - 4.7-7.1 Violated in 5 structures by 0.01 A. Peak 864 from nnoeabs.peaks (0.66, 8.09, 119.66 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + H LEU 24 OK 100 100 100 100 2.5-4.0 2222=84, 2.1/863=81...(19) QD1 LEU 21 - H LEU 24 far 0 98 0 - 6.3-6.6 QD1 LEU 45 - H LEU 24 far 0 87 0 - 9.1-11.6 Violated in 8 structures by 0.08 A. Peak 865 from nnoeabs.peaks (0.06, 8.09, 119.66 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + H LEU 24 OK 100 100 100 100 3.6-4.0 2.1/863=85, 2.1/864=74...(16) Violated in 10 structures by 0.04 A. Peak 866 from nnoeabs.peaks (7.82, 7.82, 105.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + H GLY 25 OK 100 100 - 100 Peak 867 from nnoeabs.peaks (3.94, 7.82, 105.62 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + H GLY 25 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 23 + H GLY 25 OK 85 100 100 85 3.6-4.1 3.6/1439=36, 6445=30...(7) Violated in 0 structures by 0.00 A. Peak 868 from nnoeabs.peaks (4.11, 7.82, 105.62 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 25 + H GLY 25 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 24 + H GLY 25 OK 89 90 100 98 3.4-3.5 3.6=69, 3.0/1439=45...(16) HA ARG 57 - H GLY 25 far 0 100 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 869 from nnoeabs.peaks (7.25, 7.25, 109.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 26 + H VAL 26 OK 100 100 - 100 Peak 870 from nnoeabs.peaks (4.22, 7.25, 109.76 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 26 + H VAL 26 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 22 + H VAL 26 OK 86 100 95 91 3.1-5.0 6423/93=45, 6421/90=28...(12) HA THR 17 - H VAL 26 far 0 93 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 871 from nnoeabs.peaks (2.19, 7.25, 109.76 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + H VAL 26 OK 100 100 100 100 3.6-3.8 3.9=100 HB VAL 49 - H VAL 26 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 872 from nnoeabs.peaks (0.63, 7.25, 109.76 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 26 + H VAL 26 OK 97 100 100 97 1.9-2.3 2252=63, 5497/93=31...(24) QG1 VAL 26 + H VAL 26 OK 89 95 100 94 2.1-3.2 2.1/2252=48, 4.0=36...(20) QD1 LEU 21 - H VAL 26 far 0 60 0 - 5.2-5.8 QD1 LEU 45 - H VAL 26 far 0 83 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 873 from nnoeabs.peaks (0.61, 7.25, 109.76 ppm; 2.82 A): 2 out of 2 assignments used, quality = 0.99: * QG1 VAL 26 + H VAL 26 OK 94 100 100 94 2.1-3.2 2.1/2252=48, 4.0=36...(20) QG2 VAL 26 + H VAL 26 OK 91 95 100 96 1.9-2.3 2252=60, 5497/93=29...(24) Violated in 0 structures by 0.00 A. Peak 874 from nnoeabs.peaks (6.76, 6.76, 120.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H LEU 27 OK 100 100 - 100 Peak 875 from nnoeabs.peaks (4.54, 6.76, 120.67 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + H LEU 27 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 23 - H LEU 27 far 0 81 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 876 from nnoeabs.peaks (1.40, 6.76, 120.67 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 27 + H LEU 27 OK 100 100 100 100 2.2-3.3 1.8/877=69, 4.0=63...(20) Violated in 0 structures by 0.00 A. Peak 877 from nnoeabs.peaks (1.01, 6.76, 120.67 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 27 + H LEU 27 OK 100 100 100 100 2.2-3.4 1.8/876=75, 4.0=69...(20) QG1 VAL 18 - H LEU 27 far 0 78 0 - 6.0-7.4 QD1 LEU 58 - H LEU 27 far 0 100 0 - 8.0-11.3 QD2 LEU 58 - H LEU 27 far 0 95 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 878 from nnoeabs.peaks (1.65, 6.76, 120.67 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + H LEU 27 OK 100 100 100 100 4.5-4.8 2283=81, 3.0/876=81...(14) HB3 LEU 41 - H LEU 27 far 0 100 0 - 9.3-12.8 HG LEU 51 - H LEU 27 far 0 87 0 - 9.5-11.3 Violated in 20 structures by 0.23 A. Peak 879 from nnoeabs.peaks (0.93, 6.76, 120.67 ppm; 3.58 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 27 + H LEU 27 OK 100 100 100 100 2.9-4.7 3.1/876=55, 3.1/877=54...(23) * QD1 LEU 27 + H LEU 27 OK 100 100 100 100 3.1-4.3 3.1/876=55, 3.1/877=54...(18) QG2 ILE 22 + H LEU 27 OK 89 100 100 89 4.1-5.0 2155/6423=47...(10) QD1 LEU 41 - H LEU 27 far 0 99 0 - 6.8-10.7 QG2 VAL 49 - H LEU 27 far 0 99 0 - 7.5-10.7 Violated in 1 structures by 0.00 A. Peak 880 from nnoeabs.peaks (0.92, 6.76, 120.67 ppm; 3.58 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + H LEU 27 OK 100 100 100 100 2.9-4.7 3.1/876=55, 3.1/877=54...(23) QD1 LEU 27 + H LEU 27 OK 100 100 100 100 3.1-4.3 3.1/876=55, 3.1/877=54...(18) QG2 ILE 22 + H LEU 27 OK 88 100 100 88 4.1-5.0 2155/6423=47...(9) QD1 LEU 41 - H LEU 27 far 0 98 0 - 6.8-10.7 QG2 VAL 49 - H LEU 27 far 0 100 0 - 7.5-10.7 Violated in 1 structures by 0.00 A. Peak 881 from nnoeabs.peaks (8.50, 8.50, 124.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 882 from nnoeabs.peaks (4.16, 8.50, 124.97 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 883 from nnoeabs.peaks (1.90, 8.50, 124.97 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.97: * HB2 GLU 28 + H GLU 28 OK 97 100 100 97 2.2-3.6 2310=67, 1.8/2316=50...(15) HB2 LEU 21 - H GLU 28 far 0 78 0 - 5.2-7.0 HB ILE 22 - H GLU 28 far 0 100 0 - 5.9-7.5 HB VAL 50 - H GLU 28 far 0 85 0 - 6.7-8.4 Violated in 14 structures by 0.32 A. Peak 884 from nnoeabs.peaks (1.87, 8.50, 124.97 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.94: * HB3 GLU 28 + H GLU 28 OK 94 100 100 94 2.1-3.8 2316=58, 1.8/2310=54...(10) HG12 ILE 22 - H GLU 28 far 8 81 10 - 3.1-6.9 HB VAL 50 - H GLU 28 far 0 92 0 - 6.7-8.4 Violated in 8 structures by 0.20 A. Peak 885 from nnoeabs.peaks (2.23, 8.50, 124.97 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + H GLU 28 OK 98 100 100 98 1.9-4.5 3.0/884=59, 3.0/883=58...(13) HG3 GLU 28 + H GLU 28 OK 98 100 100 98 2.3-4.5 3.0/884=59, 3.0/883=58...(12) Violated in 15 structures by 0.23 A. Peak 886 from nnoeabs.peaks (2.23, 8.50, 124.97 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 28 + H GLU 28 OK 98 100 100 98 2.3-4.5 3.0/884=59, 3.0/883=58...(12) HG2 GLU 28 + H GLU 28 OK 98 100 100 98 1.9-4.5 3.0/884=59, 3.0/883=58...(13) Violated in 15 structures by 0.23 A. Peak 887 from nnoeabs.peaks (8.61, 8.61, 118.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H SER 29 OK 100 100 - 100 Peak 888 from nnoeabs.peaks (4.43, 8.61, 118.55 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + H SER 29 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 889 from nnoeabs.peaks (3.81, 8.61, 118.55 ppm; 2.75 A): 2 out of 2 assignments used, quality = 0.95: HB3 SER 29 + H SER 29 OK 84 100 100 84 2.5-3.2 2342=48, 6579/106=36...(8) * HB2 SER 29 + H SER 29 OK 72 100 100 72 3.3-4.1 2338=42, 1.8/2342=33...(7) Violated in 12 structures by 0.10 A. Peak 890 from nnoeabs.peaks (3.81, 8.61, 118.55 ppm; 2.75 A): 2 out of 3 assignments used, quality = 0.95: * HB3 SER 29 + H SER 29 OK 84 100 100 84 2.5-3.2 2342=48, 6579/106=36...(8) HB2 SER 29 + H SER 29 OK 72 100 100 72 3.3-4.1 2338=42, 1.8/2342=33...(7) HA THR 19 - H SER 29 far 0 57 0 - 6.7-8.7 Violated in 12 structures by 0.10 A. Peak 891 from nnoeabs.peaks (8.49, 8.49, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H LYS 31 OK 100 100 - 100 Peak 892 from nnoeabs.peaks (4.08, 8.49, 119.53 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + H LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 893 from nnoeabs.peaks (1.73, 8.49, 119.53 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + H LYS 31 OK 100 100 100 100 2.4-3.7 4.0=83, 120/118=50...(17) Violated in 0 structures by 0.00 A. Peak 894 from nnoeabs.peaks (1.88, 8.49, 119.53 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + H LYS 31 OK 100 100 100 100 2.5-4.1 4.0=100 HB2 GLU 28 - H LYS 31 far 0 85 0 - 7.4-9.4 HB3 GLU 28 - H LYS 31 far 0 92 0 - 7.4-10.0 HB ILE 22 - H LYS 31 far 0 73 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 895 from nnoeabs.peaks (1.37, 8.49, 119.53 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + H LYS 31 OK 100 100 100 100 2.9-4.6 4.7=83, 2399/2.9=81...(15) HB2 LEU 27 - H LYS 31 far 0 68 0 - 8.7-12.4 Violated in 1 structures by 0.01 A. Peak 896 from nnoeabs.peaks (1.46, 8.49, 119.53 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + H LYS 31 OK 100 100 100 100 3.0-4.5 2435=77, 2400/2.9=75...(16) Violated in 3 structures by 0.01 A. Peak 897 from nnoeabs.peaks (1.62, 8.49, 119.53 ppm; 4.45 A): 6 out of 7 assignments used, quality = 1.00: HD3 LYS 31 + H LYS 31 OK 100 100 100 100 1.9-5.4 3.4/893=68, 3.0/896=67...(22) * HD2 LYS 31 + H LYS 31 OK 100 100 100 100 2.1-5.7 3.4/893=68, 3.0/896=67...(22) HG2 PRO 30 + H LYS 31 OK 94 99 100 95 2.3-4.3 3.8/111=67, 1.8/115=60...(6) HB3 LYS 32 + H LYS 31 OK 59 87 95 72 5.2-6.2 4.0/118=61, 1.8/115=29 HD2 LYS 32 + H LYS 31 OK 48 97 90 55 3.0-6.8 5.9/118=36, 3.5/115=21...(5) HD3 LYS 32 + H LYS 31 OK 23 97 45 52 4.6-7.3 5.9/118=36, 3.5/115=21 HB ILE 34 - H LYS 31 far 0 68 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 898 from nnoeabs.peaks (1.62, 8.49, 119.53 ppm; 4.45 A): 6 out of 7 assignments used, quality = 1.00: * HD3 LYS 31 + H LYS 31 OK 100 100 100 100 1.9-5.4 3.4/893=68, 3.0/896=67...(22) HD2 LYS 31 + H LYS 31 OK 100 100 100 100 2.1-5.7 3.4/893=68, 3.0/896=67...(22) HG2 PRO 30 + H LYS 31 OK 94 99 100 95 2.3-4.3 3.8/111=67, 1.8/115=60...(6) HB3 LYS 32 + H LYS 31 OK 59 87 95 72 5.2-6.2 4.0/118=61, 1.8/115=29 HD2 LYS 32 + H LYS 31 OK 48 97 90 55 3.0-6.8 5.9/118=36, 3.5/115=21...(5) HD3 LYS 32 + H LYS 31 OK 23 97 45 52 4.6-7.3 5.9/118=36, 3.5/115=21 HB ILE 34 - H LYS 31 far 0 68 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 901 from nnoeabs.peaks (7.41, 7.41, 116.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H LYS 32 OK 100 100 - 100 Peak 902 from nnoeabs.peaks (4.42, 7.41, 116.61 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + H LYS 32 OK 100 100 100 100 2.9-2.9 2.9=100 HA SER 29 - H LYS 32 far 0 97 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 903 from nnoeabs.peaks (1.79, 7.41, 116.61 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + H LYS 32 OK 99 100 100 99 2.5-3.5 2495=67, 1.8/2505=63...(18) HG3 PRO 30 + H LYS 32 OK 25 76 35 93 4.1-5.5 2.3/6610=61, 2.3/6611=52...(7) Violated in 1 structures by 0.00 A. Peak 904 from nnoeabs.peaks (1.64, 7.41, 116.61 ppm; 3.24 A): 6 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + H LYS 32 OK 98 100 100 98 3.5-3.8 2505=65, 1.8/903=52...(17) HG2 PRO 30 + H LYS 32 OK 60 68 100 89 2.7-4.7 2.3/6610=55, 2.3/6611=46...(8) HD2 LYS 32 + H LYS 32 OK 55 60 95 97 2.2-5.0 2.9/906=44, 2.9/905=43...(19) HD3 LYS 32 + H LYS 32 OK 49 60 85 96 3.3-5.5 2.9/906=44, 2.9/905=43...(18) HD3 LYS 31 + H LYS 32 OK 34 87 45 88 3.2-6.6 3.4/120=40, 3.4/121=35...(9) HD2 LYS 31 + H LYS 32 OK 27 87 35 88 3.8-6.5 3.4/120=40, 3.4/121=35...(9) HB ILE 34 - H LYS 32 far 0 99 0 - 6.1-8.6 Violated in 2 structures by 0.00 A. Peak 905 from nnoeabs.peaks (1.22, 7.41, 116.61 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + H LYS 32 OK 100 100 100 100 2.5-3.9 1.8/906=76, 3.0/2505=58...(15) QG2 VAL 18 - H LYS 32 far 0 97 0 - 7.5-10.6 Violated in 11 structures by 0.02 A. Peak 906 from nnoeabs.peaks (1.26, 7.41, 116.61 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + H LYS 32 OK 100 100 100 100 1.8-3.1 1.8/905=72, 2525=59...(16) QG2 THR 19 - H LYS 32 far 0 100 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 907 from nnoeabs.peaks (1.61, 7.41, 116.61 ppm; 3.53 A): 6 out of 6 assignments used, quality = 1.00: * HD2 LYS 32 + H LYS 32 OK 99 100 100 99 2.2-5.0 2.9/906=52, 2.9/905=51...(20) HG2 PRO 30 + H LYS 32 OK 94 100 100 94 2.7-4.7 2.3/6610=64, 2.3/6611=55...(8) HD3 LYS 32 + H LYS 32 OK 94 100 95 99 3.3-5.5 2.9/906=52, 2.9/905=51...(18) HB3 LYS 32 + H LYS 32 OK 60 60 100 99 3.5-3.8 4.0=68, 1.8/2495=62...(17) HD2 LYS 31 + H LYS 32 OK 41 97 45 94 3.8-6.5 3.4/120=48, 3.4/121=42...(9) HD3 LYS 31 + H LYS 32 OK 41 97 45 93 3.2-6.6 3.4/120=48, 3.4/121=42...(9) Violated in 0 structures by 0.00 A. Peak 908 from nnoeabs.peaks (1.61, 7.41, 116.61 ppm; 3.53 A): 6 out of 6 assignments used, quality = 1.00: HD2 LYS 32 + H LYS 32 OK 99 100 100 99 2.2-5.0 2.9/906=52, 2.9/905=51...(20) HG2 PRO 30 + H LYS 32 OK 94 100 100 94 2.7-4.7 2.3/6610=64, 2.3/6611=55...(8) * HD3 LYS 32 + H LYS 32 OK 94 100 95 99 3.3-5.5 2.9/906=52, 2.9/905=51...(18) HB3 LYS 32 + H LYS 32 OK 60 60 100 99 3.5-3.8 4.0=68, 1.8/2495=62...(17) HD2 LYS 31 + H LYS 32 OK 41 97 45 94 3.8-6.5 3.4/120=48, 3.4/121=42...(9) HD3 LYS 31 + H LYS 32 OK 41 97 45 93 3.2-6.6 3.4/120=48, 3.4/121=42...(9) Violated in 0 structures by 0.00 A. Peak 911 from nnoeabs.peaks (8.10, 8.10, 116.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H THR 33 OK 100 100 - 100 Peak 912 from nnoeabs.peaks (3.86, 8.10, 116.36 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 33 + H THR 33 OK 99 100 100 99 2.8-2.9 2.9=96, 3.0/2579=41...(11) HB THR 33 + H THR 33 OK 96 100 100 96 2.2-2.6 2579=78, 2.1/914=43...(9) HB2 SER 35 - H THR 33 far 0 100 0 - 5.8-8.9 HA GLU 15 - H THR 33 far 0 97 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 913 from nnoeabs.peaks (3.86, 8.10, 116.36 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: HA THR 33 + H THR 33 OK 99 100 100 99 2.8-2.9 2.9=96, 3.0/2579=41...(11) * HB THR 33 + H THR 33 OK 96 100 100 96 2.2-2.6 2579=78, 2.1/914=43...(9) HB2 SER 35 - H THR 33 far 0 100 0 - 5.8-8.9 HA GLU 15 - H THR 33 far 0 96 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 914 from nnoeabs.peaks (1.05, 8.10, 116.36 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 33 + H THR 33 OK 99 100 100 99 2.2-3.5 2583=84, 2.1/2579=78...(8) HG13 ILE 34 - H THR 33 poor 19 97 20 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 915 from nnoeabs.peaks (8.59, 8.59, 127.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 34 + H ILE 34 OK 100 100 - 100 Peak 916 from nnoeabs.peaks (3.90, 8.59, 127.47 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 34 + H ILE 34 OK 100 100 100 100 2.3-2.9 3.0=100 HA3 GLY 2 - H ILE 34 far 0 100 0 - 6.8-38.8 HA2 GLY 2 - H ILE 34 far 0 100 0 - 8.1-39.1 Violated in 0 structures by 0.00 A. Peak 917 from nnoeabs.peaks (1.65, 8.59, 127.47 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 34 + H ILE 34 OK 100 100 100 100 2.7-3.7 2594=92, 2.1/918=52...(14) HB3 LYS 32 - H ILE 34 poor 15 99 25 59 2.2-6.3 5528/1446=27...(5) HD3 LYS 31 - H ILE 34 far 0 68 0 - 7.7-13.5 HD2 LYS 31 - H ILE 34 far 0 68 0 - 7.9-13.3 Violated in 5 structures by 0.10 A. Peak 918 from nnoeabs.peaks (0.50, 8.59, 127.47 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + H ILE 34 OK 100 100 100 100 3.9-4.0 2601=86, 2.1/2594=78...(15) Violated in 20 structures by 0.25 A. Peak 919 from nnoeabs.peaks (0.55, 8.59, 127.47 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + H ILE 34 OK 100 100 100 100 2.6-4.0 2608=82, 1.8/2615=71...(12) Violated in 18 structures by 0.13 A. Peak 920 from nnoeabs.peaks (1.06, 8.59, 127.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + H ILE 34 OK 99 100 100 99 2.7-4.1 2615=51, 1.8/919=50...(12) QG2 THR 33 + H ILE 34 OK 94 97 100 97 2.4-3.2 5537=72, 2.1/5536=59...(8) Violated in 1 structures by 0.00 A. Peak 921 from nnoeabs.peaks (0.18, 8.59, 127.47 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + H ILE 34 OK 100 100 100 100 3.9-4.3 2.1/919=80, 2.1/2615=78...(12) Violated in 19 structures by 0.10 A. Peak 922 from nnoeabs.peaks (7.88, 7.88, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + H ASP 36 OK 100 100 - 100 Peak 923 from nnoeabs.peaks (5.10, 7.88, 119.17 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + H ASP 36 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 924 from nnoeabs.peaks (2.84, 7.88, 119.17 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 36 + H ASP 36 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 925 from nnoeabs.peaks (2.55, 7.88, 119.17 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + H ASP 36 OK 100 100 100 100 3.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 926 from nnoeabs.peaks (8.52, 8.52, 118.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 38 + H GLU 38 OK 100 100 - 100 Peak 927 from nnoeabs.peaks (3.76, 8.52, 118.38 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H GLU 38 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 SER 13 - H GLU 38 far 0 99 0 - 7.5-10.3 HB3 SER 35 - H GLU 38 far 0 100 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 928 from nnoeabs.peaks (1.94, 8.52, 118.38 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 38 + H GLU 38 OK 100 100 100 100 2.1-3.6 2705=100, 1.8/2711=58...(13) HB3 MET 11 - H GLU 38 far 0 71 0 - 10.0-15.0 Violated in 1 structures by 0.00 A. Peak 929 from nnoeabs.peaks (2.06, 8.52, 118.38 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 38 + H GLU 38 OK 97 100 100 97 2.1-3.6 1.8/2705=68, 3.8=60...(12) HG3 PRO 37 + H GLU 38 OK 95 97 100 98 3.5-4.1 1.8/5546=47, 2.3/146=46...(11) HB2 GLU 15 - H GLU 38 far 0 65 0 - 5.6-8.0 HB2 GLN 16 - H GLU 38 far 0 85 0 - 9.9-11.7 HB2 LEU 114 - H GLU 38 far 0 78 0 - 9.9-11.7 HB3 GLN 16 - H GLU 38 far 0 83 0 - 10.0-12.3 Violated in 6 structures by 0.01 A. Peak 930 from nnoeabs.peaks (2.24, 8.52, 118.38 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLU 38 + H GLU 38 OK 97 100 100 97 2.1-4.3 3.0/2705=49, 2723=37...(17) * HG2 GLU 38 + H GLU 38 OK 97 100 100 97 3.1-4.5 3.0/2705=49, 2717=37...(16) HB3 PRO 37 + H GLU 38 OK 69 71 100 98 3.9-4.3 3.9=54, 1.8/146=50...(12) HG3 GLU 15 - H GLU 38 far 5 97 5 - 4.7-7.2 Violated in 8 structures by 0.04 A. Peak 931 from nnoeabs.peaks (2.24, 8.52, 118.38 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLU 38 + H GLU 38 OK 97 100 100 97 2.1-4.3 3.0/2705=49, 2723=37...(17) HG2 GLU 38 + H GLU 38 OK 97 100 100 97 3.1-4.5 3.0/2705=49, 2717=37...(16) HB3 PRO 37 + H GLU 38 OK 67 68 100 98 3.9-4.3 3.9=54, 1.8/146=50...(12) HG3 GLU 15 - H GLU 38 far 5 97 5 - 4.7-7.2 Violated in 8 structures by 0.04 A. Peak 932 from nnoeabs.peaks (8.09, 8.09, 108.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 HD22 ASN 79 + HD22 ASN 79 OK 57 57 - 100 Peak 933 from nnoeabs.peaks (3.60, 8.09, 108.32 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HA2 GLY 39 + H GLY 39 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 70 + HD22 ASN 79 OK 56 61 95 97 3.2-5.0 2.3/7272=50, ~7273=30...(18) HA2 GLY 48 - HD22 ASN 79 poor 15 42 35 - 4.0-6.9 HA GLU 75 - HD22 ASN 79 far 0 47 0 - 4.9-6.7 HA LEU 111 - H GLY 39 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 934 from nnoeabs.peaks (3.81, 8.09, 108.32 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + H GLY 39 OK 100 100 100 100 2.3-2.3 2.9=100 HB3 SER 74 - HD22 ASN 79 far 0 34 0 - 9.0-10.8 HB2 SER 74 - HD22 ASN 79 far 0 36 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 935 from nnoeabs.peaks (8.49, 8.49, 123.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 40 OK 100 100 - 100 Peak 936 from nnoeabs.peaks (4.34, 8.49, 123.07 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H PHE 40 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 17 - H PHE 40 far 0 97 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 937 from nnoeabs.peaks (2.90, 8.49, 123.07 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PHE 40 + H PHE 40 OK 99 100 100 99 2.3-3.0 1.8/938=73, 2742=71...(9) HE3 LYS 32 - H PHE 40 far 0 63 0 - 6.8-16.8 HE2 LYS 32 - H PHE 40 far 0 65 0 - 7.3-17.1 HB3 ASN 12 - H PHE 40 far 0 97 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 938 from nnoeabs.peaks (3.35, 8.49, 123.07 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 40 + H PHE 40 OK 99 100 100 99 2.2-3.0 2749=74, 1.8/937=69...(9) Violated in 0 structures by 0.00 A. Peak 941 from nnoeabs.peaks (7.12, 8.49, 123.07 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + H PHE 40 OK 100 100 100 100 4.0-4.2 2.5/938=80, 2.5/937=79...(16) Violated in 19 structures by 0.13 A. Peak 942 from nnoeabs.peaks (8.54, 8.54, 122.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + H LEU 41 OK 100 100 - 100 Peak 943 from nnoeabs.peaks (3.64, 8.54, 122.77 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H LEU 41 OK 100 100 100 100 2.8-2.8 3.0=100 HA LYS 46 - H LEU 41 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 944 from nnoeabs.peaks (1.98, 8.54, 122.77 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + H LEU 41 OK 100 100 100 100 3.5-3.6 4.1=62, 1.8/945=54...(18) HG LEU 45 - H LEU 41 far 0 97 0 - 5.5-8.1 HG LEU 114 - H LEU 41 far 0 100 0 - 8.2-9.9 HB2 LYS 46 - H LEU 41 far 0 92 0 - 8.5-10.0 Violated in 20 structures by 0.11 A. Peak 945 from nnoeabs.peaks (1.66, 8.54, 122.77 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + H LEU 41 OK 100 100 100 100 2.2-2.9 1.8/944=75, 4.1=66...(20) HB3 GLN 42 + H LEU 41 OK 28 83 40 84 4.6-6.3 4.0/1450=41, 4.6/1596=27...(11) HG3 GLN 42 - H LEU 41 far 9 60 15 - 4.0-7.3 HG LEU 27 - H LEU 41 far 0 100 0 - 6.6-8.6 HB ILE 34 - H LEU 41 far 0 98 0 - 7.4-8.6 HG LEU 51 - H LEU 41 far 0 78 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 946 from nnoeabs.peaks (1.83, 8.54, 122.77 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + H LEU 41 OK 100 100 100 100 2.1-3.9 3.0/944=62, 2798=59...(16) HG12 ILE 22 - H LEU 41 far 0 92 0 - 8.1-10.6 Violated in 6 structures by 0.04 A. Peak 947 from nnoeabs.peaks (0.89, 8.54, 122.77 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 41 + H LEU 41 OK 100 100 100 100 1.9-4.2 2805=73, 2.1/946=68...(18) HB2 GLN 42 + H LEU 41 OK 21 63 40 85 4.7-6.5 4.0/1450=46, 4.6/1596=30...(11) Violated in 9 structures by 0.07 A. Peak 948 from nnoeabs.peaks (0.93, 8.54, 122.77 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + H LEU 41 OK 100 100 100 100 2.1-3.9 2812=68, 2.1/946=67...(20) HB2 GLN 42 + H LEU 41 OK 32 92 40 88 4.7-6.5 2827/1450=47...(11) QD2 LEU 27 + H LEU 41 OK 20 98 30 70 4.2-6.7 6533/167=32, 2783/3.0=21...(8) QD1 LEU 27 - H LEU 41 far 0 99 0 - 5.5-7.5 QG2 VAL 115 - H LEU 41 far 0 99 0 - 8.7-10.2 QG2 ILE 22 - H LEU 41 far 0 99 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 949 from nnoeabs.peaks (8.05, 8.05, 119.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H GLN 42 OK 100 100 - 100 Peak 950 from nnoeabs.peaks (3.21, 8.05, 119.04 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H GLN 42 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 951 from nnoeabs.peaks (0.92, 8.05, 119.04 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLN 42 + H GLN 42 OK 100 100 100 100 2.1-3.6 2827=72, 1.8/2835=59...(22) QD1 LEU 41 + H GLN 42 OK 89 92 100 97 2.8-4.5 2.1/5565=41, 2.1/172=34...(20) QD2 LEU 41 + H GLN 42 OK 60 63 100 96 1.9-4.6 2.1/172=34, 2.1/5566=33...(18) QD2 LEU 27 - H GLN 42 far 0 99 0 - 5.4-7.5 QD1 LEU 27 - H GLN 42 far 0 98 0 - 6.1-8.1 QG2 VAL 115 - H GLN 42 far 0 99 0 - 8.8-10.0 Violated in 2 structures by 0.00 A. Peak 952 from nnoeabs.peaks (1.64, 8.05, 119.04 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + H GLN 42 OK 99 100 100 99 2.2-3.6 2835=74, 1.8/2827=60...(22) HB3 LEU 41 + H GLN 42 OK 81 83 100 98 1.9-3.9 4.2=46, 3.1/5565=35...(19) HG LEU 101 - H GLN 42 far 0 89 0 - 6.7-9.3 HG LEU 51 - H GLN 42 far 0 100 0 - 7.8-9.4 HG LEU 27 - H GLN 42 far 0 90 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 953 from nnoeabs.peaks (1.76, 8.05, 119.04 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + H GLN 42 OK 100 100 100 100 2.9-4.6 2843=77, 1.8/2851=67...(12) HB2 LEU 45 + H GLN 42 OK 96 99 100 96 4.4-5.1 6032/3.0=72, 3.0/170=24...(14) HB2 PRO 37 - H GLN 42 far 0 65 0 - 6.3-7.3 HB3 LYS 46 - H GLN 42 far 0 99 0 - 6.5-8.5 Violated in 16 structures by 0.13 A. Peak 954 from nnoeabs.peaks (1.69, 8.05, 119.04 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + H GLN 42 OK 99 100 100 99 2.0-4.6 2851=54, 3.0/2827=49...(13) HB3 LEU 41 + H GLN 42 OK 59 60 100 99 1.9-3.9 4.2=53, 3.1/5565=39...(18) Violated in 1 structures by 0.01 A. Peak 955 from nnoeabs.peaks (6.76, 8.05, 119.04 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 107 + H GLN 42 OK 97 97 100 100 2.8-4.1 4769=95, 2.2/4767=75...(21) * HE21 GLN 42 + H GLN 42 OK 80 100 80 99 4.1-6.5 3.5/2851=59, 3.5/2843=58...(11) H VAL 110 - H GLN 42 far 0 71 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 957 from nnoeabs.peaks (7.50, 7.50, 118.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 958 from nnoeabs.peaks (3.92, 7.50, 118.06 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 959 from nnoeabs.peaks (1.34, 7.50, 118.06 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.2 2862=98, 185/183=34...(16) HG3 LYS 46 - H ALA 43 far 0 100 0 - 5.8-7.6 HG2 LYS 46 - H ALA 43 far 0 100 0 - 7.1-8.3 QG2 THR 17 - H ALA 43 far 0 100 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 960 from nnoeabs.peaks (7.95, 7.95, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H SER 44 OK 100 100 - 100 Peak 961 from nnoeabs.peaks (4.07, 7.95, 112.45 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + H SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 102 - H SER 44 far 0 81 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 962 from nnoeabs.peaks (3.46, 7.95, 112.45 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.88: * HB2 SER 44 + H SER 44 OK 88 100 100 88 2.6-3.6 4.0=66, 188/1453=38...(5) HA VAL 18 - H SER 44 far 0 76 0 - 7.7-8.9 Violated in 4 structures by 0.01 A. Peak 963 from nnoeabs.peaks (3.50, 7.95, 112.45 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: * HB3 SER 44 + H SER 44 OK 90 100 100 90 2.1-2.8 4.0=63, 189/1453=38...(6) HA VAL 18 - H SER 44 far 0 87 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 964 from nnoeabs.peaks (7.78, 7.78, 117.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 965 from nnoeabs.peaks (4.59, 7.78, 117.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 47 - H LEU 45 far 0 93 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 966 from nnoeabs.peaks (1.75, 7.78, 117.28 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 100 100 2.3-2.7 4.0=69, 1.8/967=63...(19) HB3 LYS 46 + H LEU 45 OK 81 100 85 95 3.8-5.4 2939/1454=53, 6856=25...(15) HG2 GLN 42 - H LEU 45 far 0 99 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 967 from nnoeabs.peaks (1.45, 7.78, 117.28 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + H LEU 45 OK 100 100 100 100 3.6-3.7 4.0=90, 3.1/2912=55...(16) HD2 LYS 46 - H LEU 45 far 0 99 0 - 5.7-7.8 HB3 LEU 101 - H LEU 45 far 0 97 0 - 7.0-8.3 QB ALA 14 - H LEU 45 far 0 92 0 - 8.0-9.1 QB ALA 98 - H LEU 45 far 0 65 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 968 from nnoeabs.peaks (1.97, 7.78, 117.28 ppm; 3.46 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 45 + H LEU 45 OK 99 100 100 99 2.0-3.9 2898=55, 2.1/2912=55...(16) HB2 LEU 41 + H LEU 45 OK 60 97 85 73 4.2-5.2 3.0/1608=21...(11) HB2 LYS 46 + H LEU 45 OK 55 68 90 90 4.0-5.3 4.0/1454=42, 1.8/966=31...(14) HG LEU 114 - H LEU 45 far 0 99 0 - 8.3-9.7 Violated in 3 structures by 0.01 A. Peak 969 from nnoeabs.peaks (0.55, 7.78, 117.28 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + H LEU 45 OK 100 100 100 100 1.9-4.3 2.1/2912=67, 2.1/2898=60...(14) QG1 VAL 50 + H LEU 45 OK 68 96 85 83 4.1-6.1 2882/3.0=28...(11) QD2 LEU 77 - H LEU 45 far 0 87 0 - 8.9-10.0 Violated in 3 structures by 0.01 A. Peak 970 from nnoeabs.peaks (0.65, 7.78, 117.28 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + H LEU 45 OK 100 100 100 100 2.2-4.0 2912=89, 2.1/2898=59...(13) QD1 LEU 51 - H LEU 45 poor 19 76 25 - 5.1-6.0 QD1 LEU 21 - H LEU 45 poor 15 98 30 50 5.0-6.3 2904/2898=16...(8) QG2 VAL 26 - H LEU 45 far 0 83 0 - 7.2-8.9 Violated in 5 structures by 0.03 A. Peak 971 from nnoeabs.peaks (6.90, 6.90, 121.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 46 + H LYS 46 OK 100 100 - 100 Peak 972 from nnoeabs.peaks (3.64, 6.90, 121.36 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 46 + H LYS 46 OK 100 100 100 100 2.7-2.8 2.9=100 HA LEU 41 - H LYS 46 far 0 99 0 - 5.5-6.6 HA ILE 80 - H LYS 46 far 0 100 0 - 7.9-9.2 HA LEU 111 - H LYS 46 far 0 57 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 973 from nnoeabs.peaks (2.00, 6.90, 121.36 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + H LYS 46 OK 100 100 100 100 2.2-3.2 2929=77, 1.8/2939=60...(26) HG LEU 45 + H LYS 46 OK 39 68 70 82 4.3-5.2 2.1/5582=30, 2.1/195=26...(10) HB2 LEU 41 - H LYS 46 far 0 92 0 - 6.1-7.2 HG LEU 114 - H LYS 46 far 0 87 0 - 9.4-11.2 Violated in 1 structures by 0.00 A. Peak 974 from nnoeabs.peaks (1.75, 6.90, 121.36 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + H LYS 46 OK 100 100 100 100 2.1-3.0 2939=77, 1.8/2929=62...(26) HB2 LEU 45 + H LYS 46 OK 95 100 100 95 2.6-3.5 4.3=41, 4.0/1454=34...(15) HG2 GLN 42 - H LYS 46 far 0 99 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 975 from nnoeabs.peaks (1.33, 6.90, 121.36 ppm; 3.61 A): 3 out of 4 assignments used, quality = 1.00: HG3 LYS 46 + H LYS 46 OK 100 100 100 100 3.7-4.5 2.9/2929=59, 2.9/2939=59...(21) * HG2 LYS 46 + H LYS 46 OK 100 100 100 100 4.1-4.6 2.9/2929=59, 2.9/2939=59...(21) QB ALA 43 + H LYS 46 OK 96 100 100 96 4.4-4.8 2.1/6862=54, 6814=37...(12) QG2 THR 17 - H LYS 46 far 0 100 0 - 8.5-9.5 Violated in 19 structures by 0.10 A. Peak 976 from nnoeabs.peaks (1.33, 6.90, 121.36 ppm; 3.61 A): 3 out of 4 assignments used, quality = 1.00: * HG3 LYS 46 + H LYS 46 OK 100 100 100 100 3.7-4.5 2.9/2929=59, 2.9/2939=59...(21) HG2 LYS 46 + H LYS 46 OK 100 100 100 100 4.1-4.6 2.9/2929=59, 2.9/2939=59...(21) QB ALA 43 + H LYS 46 OK 96 100 100 96 4.4-4.8 2.1/6862=54, 6814=37...(12) QG2 THR 17 - H LYS 46 far 0 100 0 - 8.5-9.5 Violated in 19 structures by 0.10 A. Peak 977 from nnoeabs.peaks (1.46, 6.90, 121.36 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 45 + H LYS 46 OK 98 99 100 100 3.7-4.4 4.3=78, 967/1454=54...(14) * HD2 LYS 46 + H LYS 46 OK 65 100 65 100 4.4-5.6 1.8/978=60, 3.5/2929=60...(17) HB3 LEU 101 - H LYS 46 far 0 85 0 - 6.4-7.7 QB ALA 14 - H LYS 46 far 0 99 0 - 9.6-10.8 Violated in 10 structures by 0.06 A. Peak 978 from nnoeabs.peaks (1.53, 6.90, 121.36 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + H LYS 46 OK 100 100 100 100 4.5-4.7 3.5/2929=74, 3.5/2939=74...(18) Violated in 20 structures by 0.12 A. Peak 981 from nnoeabs.peaks (7.92, 7.92, 110.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 47 + H ASP 47 OK 100 100 - 100 Peak 982 from nnoeabs.peaks (4.58, 7.92, 110.25 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 47 + H ASP 47 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 45 + H ASP 47 OK 73 93 100 78 3.3-4.7 3.6/197=46, 3.0/1456=21...(7) HA GLU 69 - H ASP 47 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 983 from nnoeabs.peaks (3.54, 7.92, 110.25 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 47 + H ASP 47 OK 98 100 100 98 2.8-3.7 1.8/984=79, 4.0=76...(4) HA LEU 51 - H ASP 47 far 0 85 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 984 from nnoeabs.peaks (2.59, 7.92, 110.25 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.93: * HB3 ASP 47 + H ASP 47 OK 93 100 100 93 2.1-3.6 1.8/983=66, 4.0=64...(4) Violated in 2 structures by 0.01 A. Peak 985 from nnoeabs.peaks (7.77, 7.77, 103.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 48 + H GLY 48 OK 100 100 - 100 Peak 986 from nnoeabs.peaks (3.58, 7.77, 103.67 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 51 - H GLY 48 far 0 78 0 - 5.9-7.4 HD2 PRO 70 - H GLY 48 far 0 60 0 - 7.8-8.8 HA GLU 75 - H GLY 48 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 987 from nnoeabs.peaks (4.25, 7.77, 103.67 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-2.9 3.0=100 HA CYS 52 - H GLY 48 far 0 68 0 - 8.2-8.9 HA VAL 26 - H GLY 48 far 0 65 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 988 from nnoeabs.peaks (8.25, 8.25, 122.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 49 + H VAL 49 OK 100 100 - 100 Peak 989 from nnoeabs.peaks (3.26, 8.25, 122.68 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H VAL 49 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 990 from nnoeabs.peaks (2.19, 8.25, 122.68 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + H VAL 49 OK 100 100 100 100 2.2-2.8 3032=77, 2.1/992=77...(9) HG12 ILE 80 - H VAL 49 far 4 73 5 - 4.9-6.5 HB VAL 26 - H VAL 49 far 0 99 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 991 from nnoeabs.peaks (0.88, 8.25, 122.68 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * QG1 VAL 49 + H VAL 49 OK 99 100 100 99 2.7-3.8 2.1/990=60, 3030/3.0=56...(13) HG13 ILE 80 - H VAL 49 far 0 95 0 - 4.8-6.9 QD2 LEU 41 - H VAL 49 far 0 99 0 - 9.8-12.5 Violated in 19 structures by 0.43 A. Peak 992 from nnoeabs.peaks (0.92, 8.25, 122.68 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.98: * QG2 VAL 49 + H VAL 49 OK 98 100 100 98 1.9-3.6 2.1/990=51, 3031/3.0=48...(15) QD1 LEU 27 - H VAL 49 far 0 99 0 - 6.7-8.3 QD2 LEU 27 - H VAL 49 far 0 100 0 - 7.6-10.2 QD1 ILE 63 - H VAL 49 far 0 81 0 - 7.9-8.9 QD1 LEU 55 - H VAL 49 far 0 92 0 - 9.2-12.0 QD1 LEU 41 - H VAL 49 far 0 96 0 - 9.7-13.7 Violated in 1 structures by 0.03 A. Peak 993 from nnoeabs.peaks (8.85, 8.85, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H VAL 50 OK 100 100 - 100 Peak 994 from nnoeabs.peaks (3.39, 8.85, 119.41 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H VAL 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 21 - H VAL 50 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 995 from nnoeabs.peaks (1.88, 8.85, 119.41 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 50 + H VAL 50 OK 100 100 100 100 2.3-3.6 4.0=89, 2.1/997=81...(6) HB3 GLU 28 - H VAL 50 far 0 92 0 - 9.2-12.3 HB2 GLU 28 - H VAL 50 far 0 85 0 - 9.3-12.6 HG3 PRO 68 - H VAL 50 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 996 from nnoeabs.peaks (0.57, 8.85, 119.41 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 50 + H VAL 50 OK 100 100 100 100 1.9-3.8 4.0=82, 2.1/997=80...(7) QD2 LEU 45 + H VAL 50 OK 48 96 75 67 4.1-6.6 3057=26, 3055/995=22...(6) QD2 LEU 77 - H VAL 50 far 0 99 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 997 from nnoeabs.peaks (1.13, 8.85, 119.41 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + H VAL 50 OK 100 100 100 100 2.0-2.7 3062=99, 3063/3.0=55...(11) HB3 LEU 54 - H VAL 50 far 0 81 0 - 6.6-8.4 QD2 LEU 117 - H VAL 50 far 0 100 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 998 from nnoeabs.peaks (8.42, 8.42, 117.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + H LEU 51 OK 100 100 - 100 Peak 999 from nnoeabs.peaks (3.56, 8.42, 117.45 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H LEU 51 OK 100 100 100 100 2.7-2.9 2.9=100 HA2 GLY 48 + H LEU 51 OK 65 78 100 83 3.1-4.9 3.6/1609=33...(10) HB2 ASP 47 - H LEU 51 far 4 85 5 - 5.2-7.4 Violated in 0 structures by 0.00 A. Peak 1000 from nnoeabs.peaks (1.42, 8.42, 117.45 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + H LEU 51 OK 100 100 100 100 2.0-3.6 3.9=100 QB ALA 98 - H LEU 51 far 0 100 0 - 8.4-9.6 HB3 LEU 101 - H LEU 51 far 0 85 0 - 8.5-9.6 HB2 LEU 27 - H LEU 51 far 0 76 0 - 8.7-10.2 HB VAL 110 - H LEU 51 far 0 68 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1001 from nnoeabs.peaks (0.45, 8.42, 117.45 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + H LEU 51 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1002 from nnoeabs.peaks (1.63, 8.42, 117.45 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 51 + H LEU 51 OK 99 100 100 99 2.0-3.6 3088=74, 2.1/1004=68...(11) HG2 ARG 53 - H LEU 51 far 0 73 0 - 5.5-7.8 HG LEU 101 - H LEU 51 far 0 92 0 - 6.9-8.0 HG LEU 27 - H LEU 51 far 0 87 0 - 7.9-9.7 HB3 LEU 41 - H LEU 51 far 0 78 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1003 from nnoeabs.peaks (0.16, 8.42, 117.45 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + H LEU 51 OK 100 100 100 100 3.4-4.1 3095=90, 2.1/1004=75...(11) QG1 VAL 110 - H LEU 51 far 0 83 0 - 6.0-7.4 QD2 LEU 84 - H LEU 51 far 0 83 0 - 7.3-8.8 Violated in 4 structures by 0.01 A. Peak 1004 from nnoeabs.peaks (0.62, 8.42, 117.45 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 51 + H LEU 51 OK 99 100 100 99 2.7-4.1 2.1/1002=69, 2.1/1003=65...(11) QD1 LEU 45 - H LEU 51 poor 15 76 20 - 4.9-6.3 QG2 VAL 26 - H LEU 51 far 10 100 10 - 5.0-6.5 QG1 VAL 26 - H LEU 51 far 10 97 10 - 5.0-6.7 Violated in 10 structures by 0.07 A. Peak 1005 from nnoeabs.peaks (7.57, 7.57, 116.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 52 + H CYS 52 OK 100 100 - 100 Peak 1006 from nnoeabs.peaks (4.22, 7.57, 116.46 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + H CYS 52 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 48 + H CYS 52 OK 36 68 100 53 4.3-5.2 1.8/225=23, 6891/5610=17...(7) HA VAL 66 - H CYS 52 far 0 99 0 - 6.3-7.6 HA VAL 26 - H CYS 52 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 1007 from nnoeabs.peaks (2.45, 7.57, 116.46 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + H CYS 52 OK 100 100 100 100 2.1-3.5 4.0=88, 1.8/1008=81...(11) HB3 CYS 87 - H CYS 52 far 0 90 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1008 from nnoeabs.peaks (3.12, 7.57, 116.46 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: * HB3 CYS 52 + H CYS 52 OK 99 100 100 99 2.1-3.6 4.0=71, 1.8/1007=66...(13) HD3 ARG 53 - H CYS 52 far 12 81 15 - 4.0-7.2 HD3 ARG 57 - H CYS 52 far 0 99 0 - 7.8-11.4 HB3 CYS 76 - H CYS 52 far 0 100 0 - 9.2-12.0 HD3 ARG 81 - H CYS 52 far 0 93 0 - 9.9-13.0 Violated in 4 structures by 0.01 A. Peak 1009 from nnoeabs.peaks (8.54, 8.54, 120.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H ARG 53 OK 100 100 - 100 Peak 1010 from nnoeabs.peaks (3.89, 8.54, 120.08 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 53 + H ARG 53 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 ASN 79 - H ARG 53 far 15 100 15 - 4.4-7.7 HD2 PRO 68 - H ARG 53 far 0 71 0 - 8.4-10.3 HB THR 62 - H ARG 53 far 0 65 0 - 9.1-10.4 HD3 PRO 68 - H ARG 53 far 0 65 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1011 from nnoeabs.peaks (1.74, 8.54, 120.08 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + H ARG 53 OK 100 100 100 100 2.3-3.6 3129=82, 3.0/3153=54...(18) HB VAL 66 - H ARG 53 far 0 99 0 - 5.7-7.8 HB3 LEU 55 - H ARG 53 far 0 73 0 - 5.9-7.2 HG LEU 117 - H ARG 53 far 0 81 0 - 9.1-11.5 HB2 LEU 45 - H ARG 53 far 0 96 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1012 from nnoeabs.peaks (2.02, 8.54, 120.08 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + H ARG 53 OK 100 100 100 100 2.2-3.6 4.0=71, 1.8/1011=69...(18) HB2 GLU 56 + H ARG 53 OK 49 85 65 88 4.6-6.4 ~6069=28, 6067/3.0=24...(17) HB2 LEU 55 - H ARG 53 far 12 78 15 - 4.8-5.9 HG3 PRO 70 - H ARG 53 far 0 83 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1013 from nnoeabs.peaks (1.61, 8.54, 120.08 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + H ARG 53 OK 100 100 100 100 2.5-4.0 3145=95, 1.8/3153=77...(20) HG LEU 51 - H ARG 53 far 0 73 0 - 6.0-6.9 HG12 ILE 63 - H ARG 53 far 0 99 0 - 6.1-7.4 HB2 LEU 59 - H ARG 53 far 0 93 0 - 9.3-10.5 Violated in 3 structures by 0.01 A. Peak 1014 from nnoeabs.peaks (1.83, 8.54, 120.08 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + H ARG 53 OK 100 100 100 100 2.0-3.3 3153=84, 1.8/1013=65...(20) HG13 ILE 63 + H ARG 53 OK 24 99 30 79 4.8-6.0 3.2/6962=39, 2.1/7126=26...(9) HB3 ARG 57 - H ARG 53 far 0 92 0 - 7.2-9.3 HB2 PRO 60 - H ARG 53 far 0 73 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1015 from nnoeabs.peaks (3.18, 8.54, 120.08 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + H ARG 53 OK 100 100 100 100 1.9-4.8 3161=100, 1.8/3169=80...(18) Violated in 14 structures by 0.03 A. Peak 1016 from nnoeabs.peaks (3.10, 8.54, 120.08 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + H ARG 53 OK 100 100 100 100 2.5-4.7 3169=60, 3.0/3153=59...(20) HB3 CYS 52 + H ARG 53 OK 80 81 100 99 2.7-4.2 4.4=69, 1.8/233=65...(17) HD3 ARG 57 - H ARG 53 far 0 60 0 - 5.5-8.9 Violated in 3 structures by 0.00 A. Peak 1017 from nnoeabs.peaks (8.94, 8.94, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H LEU 54 OK 100 100 - 100 Peak 1018 from nnoeabs.peaks (3.75, 8.94, 121.12 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 54 + H LEU 54 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 86 - H LEU 54 far 0 68 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1019 from nnoeabs.peaks (2.33, 8.94, 121.12 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 54 + H LEU 54 OK 100 100 100 100 2.1-2.3 1.8/1020=73, 4.0=68...(16) HG3 GLU 56 - H LEU 54 far 0 92 0 - 6.2-7.7 HB3 GLU 82 - H LEU 54 far 0 98 0 - 7.9-10.9 HB2 GLU 82 - H LEU 54 far 0 98 0 - 8.6-11.0 HB3 PRO 60 - H LEU 54 far 0 97 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1020 from nnoeabs.peaks (1.15, 8.94, 121.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + H LEU 54 OK 100 100 100 100 2.7-3.0 1.8/1019=72, 4.0=68...(15) QG2 VAL 50 - H LEU 54 far 0 81 0 - 5.2-5.9 QD2 LEU 117 - H LEU 54 far 0 81 0 - 5.3-8.2 Violated in 0 structures by 0.00 A. Peak 1021 from nnoeabs.peaks (1.28, 8.94, 121.12 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + H LEU 54 OK 100 100 100 100 4.0-4.4 2.1/1023=79, 2.1/3205=75...(9) QG2 ILE 80 - H LEU 54 far 0 92 0 - 8.7-9.8 QD1 ILE 80 - H LEU 54 far 0 93 0 - 9.8-10.6 Violated in 5 structures by 0.01 A. Peak 1022 from nnoeabs.peaks (0.21, 8.94, 121.12 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + H LEU 54 OK 100 100 100 100 4.1-4.3 3205=92, 3206/3.0=76...(13) QD2 LEU 21 + H LEU 54 OK 80 85 100 95 4.1-5.0 6420/3.0=42...(14) Violated in 0 structures by 0.00 A. Peak 1023 from nnoeabs.peaks (0.71, 8.94, 121.12 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + H LEU 54 OK 100 100 100 100 4.1-4.2 3212=79, 2.1/3205=67...(14) QD1 LEU 114 - H LEU 54 far 0 89 0 - 6.5-8.6 QG1 VAL 66 - H LEU 54 far 0 97 0 - 6.7-8.0 Violated in 20 structures by 0.13 A. Peak 1024 from nnoeabs.peaks (8.12, 8.12, 118.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H LEU 55 OK 100 100 - 100 Peak 1025 from nnoeabs.peaks (4.06, 8.12, 118.27 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + H LEU 55 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1026 from nnoeabs.peaks (2.00, 8.12, 118.27 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 55 + H LEU 55 OK 100 100 100 100 2.2-2.4 1.8/1027=72, 3226=69...(18) HB3 ARG 53 + H LEU 55 OK 20 78 35 73 4.7-5.9 4.4/243=35, 4.0/1629=29...(6) HG LEU 45 - H LEU 55 far 0 60 0 - 7.5-10.8 HG LEU 114 - H LEU 55 far 0 81 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1027 from nnoeabs.peaks (1.72, 8.12, 118.27 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 55 + H LEU 55 OK 100 100 100 100 2.6-2.9 3233=72, 1.8/1026=60...(18) HB2 ARG 53 - H LEU 55 far 0 73 0 - 5.2-6.0 HB2 LEU 91 - H LEU 55 far 0 89 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1028 from nnoeabs.peaks (1.88, 8.12, 118.27 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 55 + H LEU 55 OK 100 100 100 100 4.2-4.5 3.0/1027=68, 2.1/1030=68...(15) HB VAL 50 - H LEU 55 far 0 100 0 - 7.0-8.5 HB2 LEU 58 - H LEU 55 far 0 96 0 - 7.8-8.5 HG LEU 84 - H LEU 55 far 0 100 0 - 8.8-10.0 Violated in 20 structures by 0.39 A. Peak 1029 from nnoeabs.peaks (0.94, 8.12, 118.27 ppm; 3.70 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 55 + H LEU 55 OK 100 100 100 100 4.1-4.4 2.1/1028=61, 2.1/1030=59...(14) QD1 ILE 63 + H LEU 55 OK 96 99 100 97 3.9-4.9 7127=46, 8309/3226=45...(10) QD1 LEU 117 + H LEU 55 OK 29 68 55 78 4.6-6.0 ~7009=28, 2.1/246=26...(9) QD2 LEU 27 - H LEU 55 far 0 96 0 - 7.2-10.3 QG2 VAL 49 - H LEU 55 far 0 92 0 - 7.3-9.7 QD1 LEU 27 - H LEU 55 far 0 98 0 - 7.6-10.0 QD1 LEU 126 - H LEU 55 far 0 65 0 - 8.3-17.7 QD1 LEU 41 - H LEU 55 far 0 100 0 - 9.3-13.2 Violated in 11 structures by 0.06 A. Peak 1030 from nnoeabs.peaks (0.85, 8.12, 118.27 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 55 + H LEU 55 OK 100 100 100 100 3.6-4.2 2.1/1028=74, 4.6=73...(15) QD1 LEU 59 - H LEU 55 far 10 99 10 - 5.5-8.4 QD2 LEU 114 - H LEU 55 far 0 100 0 - 5.6-7.0 QD2 LEU 126 - H LEU 55 far 0 73 0 - 8.6-18.7 QD1 LEU 93 - H LEU 55 far 0 85 0 - 8.7-10.3 HB2 ASN 118 - H LEU 55 far 0 68 0 - 8.9-12.2 HG13 ILE 80 - H LEU 55 far 0 81 0 - 9.7-11.4 Violated in 5 structures by 0.01 A. Peak 1031 from nnoeabs.peaks (7.62, 7.62, 116.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 Peak 1032 from nnoeabs.peaks (4.17, 7.62, 116.71 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.9 2.9=100 HA PHE 83 - H GLU 56 far 0 81 0 - 6.3-7.2 HA3 GLY 61 - H GLU 56 far 0 71 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1033 from nnoeabs.peaks (2.04, 7.62, 116.71 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.98: * HB2 GLU 56 + H GLU 56 OK 98 100 100 98 2.1-3.1 3.7=75, 1.8/3273=41...(17) HB3 ARG 53 - H GLU 56 far 4 85 5 - 4.7-5.7 HB ILE 63 - H GLU 56 far 0 73 0 - 5.7-6.7 HG3 PRO 60 - H GLU 56 far 0 99 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1034 from nnoeabs.peaks (1.79, 7.62, 116.71 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 56 + H GLU 56 OK 99 100 100 99 2.1-3.5 3.7=83, 1.8/1033=75...(10) HG13 ILE 63 + H GLU 56 OK 54 63 100 86 3.8-4.7 3.2/7030=27, 2.1/255=24...(13) HB3 ARG 57 - H GLU 56 poor 14 83 30 58 4.2-6.2 3307/4.6=17...(10) HB2 PRO 60 - H GLU 56 far 0 97 0 - 5.6-7.8 HB2 LEU 117 - H GLU 56 far 0 85 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1035 from nnoeabs.peaks (2.25, 7.62, 116.71 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLU 56 + H GLU 56 OK 99 100 100 99 2.6-4.1 3.0/1033=75, 3279=63...(14) HB2 CYS 87 - H GLU 56 far 0 76 0 - 9.0-10.7 HB3 LEU 117 - H GLU 56 far 0 95 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1036 from nnoeabs.peaks (2.31, 7.62, 116.71 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + H GLU 56 OK 100 100 100 100 3.2-4.3 1.8/1035=73, 3.0/1033=72...(13) HB2 LEU 54 + H GLU 56 OK 72 92 100 78 4.7-5.5 245/250=46, 3.0/6071=33...(4) HB3 PRO 60 - H GLU 56 far 0 100 0 - 5.7-7.7 HB3 GLU 82 - H GLU 56 far 0 73 0 - 7.0-10.3 HB2 GLU 82 - H GLU 56 far 0 73 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1037 from nnoeabs.peaks (7.59, 7.59, 117.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 57 + H ARG 57 OK 100 100 - 100 Peak 1038 from nnoeabs.peaks (4.11, 7.59, 117.24 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 57 + H ARG 57 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 24 - H ARG 57 far 0 90 0 - 6.6-8.2 HA3 GLY 25 - H ARG 57 far 0 100 0 - 7.9-9.9 HA ILE 63 - H ARG 57 far 0 73 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1039 from nnoeabs.peaks (2.07, 7.59, 117.24 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ARG 57 + H ARG 57 OK 99 100 100 99 2.1-3.3 3.7=63, 1.8/1040=40...(19) HG3 PRO 60 - H ARG 57 far 0 68 0 - 6.2-6.7 HB ILE 63 - H ARG 57 far 0 99 0 - 7.5-8.5 HG LEU 21 - H ARG 57 far 0 97 0 - 9.4-10.8 Violated in 1 structures by 0.00 A. Peak 1040 from nnoeabs.peaks (1.81, 7.59, 117.24 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + H ARG 57 OK 99 100 100 99 2.1-3.6 1.8/1039=68, 3.7=60...(17) HB3 GLU 56 + H ARG 57 OK 76 83 100 92 3.6-4.0 1.8/259=61, 4.6=31...(12) HB2 PRO 60 - H ARG 57 far 0 98 0 - 5.1-7.2 HG13 ILE 63 - H ARG 57 far 0 99 0 - 6.1-7.0 HG3 ARG 53 - H ARG 57 far 0 92 0 - 6.6-8.0 Violated in 12 structures by 0.06 A. Peak 1041 from nnoeabs.peaks (1.58, 7.59, 117.24 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 57 + H ARG 57 OK 100 100 100 100 2.2-4.6 3.0/1039=81, 1.8/1042=73...(20) HG12 ILE 63 - H ARG 57 far 0 78 0 - 6.1-6.8 HG LEU 126 - H ARG 57 far 0 92 0 - 6.9-19.0 HB3 LEU 126 - H ARG 57 far 0 76 0 - 8.0-21.3 HB2 LEU 126 - H ARG 57 far 0 78 0 - 8.1-19.7 Violated in 8 structures by 0.08 A. Peak 1042 from nnoeabs.peaks (1.47, 7.59, 117.24 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 57 + H ARG 57 OK 100 100 100 100 2.0-4.6 3.0/1039=85, 1.8/1041=82...(18) HB3 LEU 58 - H ARG 57 poor 17 83 20 - 5.3-6.6 HG LEU 24 - H ARG 57 far 0 89 0 - 7.2-8.3 HG LEU 91 - H ARG 57 far 0 78 0 - 9.0-10.9 Violated in 5 structures by 0.02 A. Peak 1043 from nnoeabs.peaks (3.31, 7.59, 117.24 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + H ARG 57 OK 100 100 100 100 2.8-4.8 3.5/1039=85, 3297/3.0=85...(17) HD3 PRO 60 + H ARG 57 OK 40 76 80 65 4.5-6.6 4.8/7044=48, 3.0/262=12...(8) Violated in 0 structures by 0.00 A. Peak 1044 from nnoeabs.peaks (3.12, 7.59, 117.24 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + H ARG 57 OK 100 100 100 100 2.9-4.8 3.5/1039=83, 3339=74...(19) HB3 CYS 52 - H ARG 57 far 0 99 0 - 7.1-8.8 HD3 ARG 53 - H ARG 57 far 0 60 0 - 7.3-9.1 Violated in 5 structures by 0.01 A. Peak 1045 from nnoeabs.peaks (7.72, 7.72, 117.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 58 + H LEU 58 OK 100 100 - 100 Peak 1046 from nnoeabs.peaks (4.25, 7.72, 117.75 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + H LEU 58 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 122 - H LEU 58 far 0 87 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1047 from nnoeabs.peaks (1.87, 7.72, 117.75 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 58 + H LEU 58 OK 99 100 100 99 3.0-3.6 3.9=62, 3.0/1049=53...(16) HG LEU 55 - H LEU 58 far 0 96 0 - 5.0-5.9 Violated in 5 structures by 0.06 A. Peak 1048 from nnoeabs.peaks (1.49, 7.72, 117.75 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 58 + H LEU 58 OK 100 100 100 100 2.8-3.7 1.8/1047=79, 3.9=78...(16) HG3 ARG 57 + H LEU 58 OK 64 83 80 97 3.6-5.3 3.0/266=54, 3.0/265=52...(10) HB2 LEU 24 - H LEU 58 far 0 85 0 - 6.0-7.6 HG LEU 91 - H LEU 58 far 0 100 0 - 7.7-9.7 HB3 LEU 114 - H LEU 58 far 0 95 0 - 9.7-12.6 Violated in 1 structures by 0.00 A. Peak 1049 from nnoeabs.peaks (1.93, 7.72, 117.75 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: * HG LEU 58 + H LEU 58 OK 99 100 100 99 1.9-3.6 3368=57, 2.1/3375=53...(13) Violated in 15 structures by 0.23 A. Peak 1050 from nnoeabs.peaks (0.99, 7.72, 117.75 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + H LEU 58 OK 100 100 100 100 1.6-3.5 3375=71, 2.1/1049=65...(24) QD1 LEU 58 + H LEU 58 OK 98 99 100 100 1.8-3.9 2.1/1049=65, 2.1/3375=55...(21) Violated in 0 structures by 0.00 A. Peak 1051 from nnoeabs.peaks (1.00, 7.72, 117.75 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + H LEU 58 OK 100 100 100 100 1.8-3.9 2.1/1049=65, 2.1/3375=55...(21) QD2 LEU 58 + H LEU 58 OK 98 99 100 100 1.6-3.5 3375=70, 2.1/1049=65...(24) QG1 VAL 120 - H LEU 58 far 0 60 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1052 from nnoeabs.peaks (8.67, 8.67, 119.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + H LEU 59 OK 100 100 - 100 Peak 1053 from nnoeabs.peaks (4.67, 8.67, 119.71 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + H LEU 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1054 from nnoeabs.peaks (1.62, 8.67, 119.71 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 59 + H LEU 59 OK 100 100 100 100 2.4-2.9 3.7=89, 3.0/1056=38...(19) HG LEU 126 - H LEU 59 far 0 60 0 - 5.3-16.3 HB3 LEU 126 - H LEU 59 far 0 81 0 - 5.3-18.4 HB2 LEU 126 - H LEU 59 far 0 78 0 - 5.7-16.7 HG12 ILE 63 - H LEU 59 far 0 78 0 - 6.3-7.2 HG2 ARG 53 - H LEU 59 far 0 93 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1055 from nnoeabs.peaks (1.35, 8.67, 119.71 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 59 + H LEU 59 OK 100 100 100 100 3.5-3.8 3.7=100 QG2 THR 121 + H LEU 59 OK 33 60 75 72 4.0-6.1 8306/274=21...(15) QG2 THR 23 - H LEU 59 far 0 60 0 - 9.6-11.0 Violated in 1 structures by 0.00 A. Peak 1056 from nnoeabs.peaks (1.40, 8.67, 119.71 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.99: * HG LEU 59 + H LEU 59 OK 99 100 100 99 2.5-4.8 3.0/1054=56, 3393/3.0=50...(18) QG2 THR 121 + H LEU 59 OK 40 71 70 80 4.0-6.1 7062/5650=22...(14) QB ALA 122 - H LEU 59 far 0 97 0 - 8.8-11.5 HB3 LEU 91 - H LEU 59 far 0 65 0 - 8.9-10.8 Violated in 8 structures by 0.07 A. Peak 1057 from nnoeabs.peaks (0.84, 8.67, 119.71 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 59 + H LEU 59 OK 99 100 100 99 3.0-4.2 3417=61, 3.2/1054=61...(17) QD2 LEU 55 + H LEU 59 OK 61 99 65 94 3.1-5.6 4.0/7071=40, 2.1/273=36...(11) QD2 LEU 91 - H LEU 59 poor 15 68 45 50 4.8-6.5 3415/3410=12, 7590=10...(10) HB2 ASN 118 - H LEU 59 far 0 83 0 - 7.7-11.7 QD1 LEU 93 - H LEU 59 far 0 95 0 - 8.6-11.0 QD2 LEU 114 - H LEU 59 far 0 97 0 - 9.0-10.5 Violated in 4 structures by 0.02 A. Peak 1058 from nnoeabs.peaks (0.88, 8.67, 119.71 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + H LEU 59 OK 100 100 100 100 1.9-4.6 3425/3.0=67, 3.2/1054=58...(15) QD1 LEU 117 + H LEU 59 OK 28 65 80 54 4.6-5.9 2.1/5165=18, 3424=12...(8) QD2 LEU 126 - H LEU 59 poor 15 97 65 23 4.2-15.5 5417/271=7, 3395/3.0=5...(6) QD1 LEU 126 - H LEU 59 poor 14 68 20 - 4.0-14.4 QD1 ILE 124 - H LEU 59 far 10 100 10 - 4.9-7.6 Violated in 15 structures by 0.30 A. Peak 1059 from nnoeabs.peaks (10.09, 10.09, 113.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + H GLY 61 OK 100 100 - 100 Peak 1060 from nnoeabs.peaks (3.79, 10.09, 113.12 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + H GLY 61 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 90 - H GLY 61 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1061 from nnoeabs.peaks (4.19, 10.09, 113.12 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H GLY 61 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLU 56 + H GLY 61 OK 60 71 100 85 3.5-4.5 7024/278=33, 8301=28...(9) HA CYS 52 - H GLY 61 far 0 63 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1062 from nnoeabs.peaks (8.33, 8.33, 116.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + H THR 62 OK 100 100 - 100 Peak 1063 from nnoeabs.peaks (3.99, 8.33, 116.84 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + H THR 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1064 from nnoeabs.peaks (3.92, 8.33, 116.84 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 62 + H THR 62 OK 99 100 100 99 2.4-2.8 3.9=72, 2.1/1065=63...(14) HA ARG 53 - H THR 62 far 0 65 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 1065 from nnoeabs.peaks (1.11, 8.33, 116.84 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 62 + H THR 62 OK 99 100 100 99 3.7-3.9 4.0=76, 2.1/1064=71...(9) QD2 LEU 117 - H THR 62 far 0 68 0 - 9.0-11.1 Violated in 20 structures by 0.17 A. Peak 1066 from nnoeabs.peaks (8.44, 8.44, 121.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 63 + H ILE 63 OK 100 100 - 100 Peak 1067 from nnoeabs.peaks (4.14, 8.44, 121.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 63 + H ILE 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 83 - H ILE 63 far 0 97 0 - 6.2-8.0 HA ARG 57 - H ILE 63 far 0 73 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1068 from nnoeabs.peaks (2.06, 8.44, 121.79 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.98: * HB ILE 63 + H ILE 63 OK 98 100 100 98 2.4-2.6 3505=66, 2.1/1069=53...(13) HB2 GLU 56 - H ILE 63 far 0 73 0 - 5.0-6.2 HG2 GLU 64 - H ILE 63 far 0 99 0 - 5.5-8.4 HG3 PRO 60 - H ILE 63 far 0 87 0 - 8.0-8.9 HB2 ARG 57 - H ILE 63 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1069 from nnoeabs.peaks (0.76, 8.44, 121.79 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 63 + H ILE 63 OK 100 100 100 100 3.7-3.8 3512=87, 2.1/1068=78...(11) QG2 VAL 66 - H ILE 63 far 0 96 0 - 5.6-7.1 QD1 LEU 91 - H ILE 63 far 0 89 0 - 8.5-10.8 Violated in 20 structures by 0.10 A. Peak 1070 from nnoeabs.peaks (1.60, 8.44, 121.79 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 63 + H ILE 63 OK 100 100 100 100 1.9-2.4 1.8/1071=68, 3519=66...(13) HB2 LEU 59 - H ILE 63 far 0 78 0 - 5.3-7.1 HG2 ARG 53 - H ILE 63 far 0 99 0 - 8.5-10.4 HG2 ARG 57 - H ILE 63 far 0 78 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1071 from nnoeabs.peaks (1.82, 8.44, 121.79 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + H ILE 63 OK 100 100 100 100 3.4-3.8 1.8/1070=79, 3.0/1068=68...(13) HB3 GLU 56 - H ILE 63 poor 13 63 20 - 4.8-6.4 HB2 PRO 60 - H ILE 63 far 0 89 0 - 6.1-7.1 HG3 ARG 53 - H ILE 63 far 0 99 0 - 7.9-11.2 HB3 ARG 57 - H ILE 63 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1072 from nnoeabs.peaks (0.94, 8.44, 121.79 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + H ILE 63 OK 100 100 100 100 2.9-3.5 2.1/1070=76, 2.1/1071=71...(15) QD1 LEU 55 + H ILE 63 OK 58 99 75 78 4.2-5.7 3525/1070=24...(10) QG2 VAL 49 - H ILE 63 far 0 81 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1073 from nnoeabs.peaks (9.24, 9.24, 127.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H GLU 64 OK 100 100 - 100 Peak 1074 from nnoeabs.peaks (4.26, 9.24, 127.77 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 64 + H GLU 64 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1075 from nnoeabs.peaks (1.94, 9.24, 127.77 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.2 4.0=62, 3.0/3564=43...(19) HB3 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.8 4.0=62, 3.0/3564=43...(19) HB3 ARG 85 - H GLU 64 far 0 97 0 - 5.6-8.0 HB2 ARG 85 - H GLU 64 far 0 97 0 - 6.6-9.5 HB2 ARG 81 - H GLU 64 far 0 60 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1076 from nnoeabs.peaks (1.93, 9.24, 127.77 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.2 4.0=62, 3.0/3564=43...(19) * HB3 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.8 4.0=62, 3.0/3564=43...(19) HB3 ARG 85 - H GLU 64 far 0 96 0 - 5.6-8.0 HB2 ARG 85 - H GLU 64 far 0 96 0 - 6.6-9.5 HB2 ARG 81 - H GLU 64 far 0 65 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1077 from nnoeabs.peaks (2.07, 9.24, 127.77 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 64 + H GLU 64 OK 100 100 100 100 2.6-4.7 1.8/3564=74, 3559/2.9=69...(13) HB ILE 63 + H GLU 64 OK 98 99 100 100 3.9-4.3 2.1/295=76, 3.0/293=71...(8) HB3 ARG 81 - H GLU 64 far 0 83 0 - 8.1-11.2 Violated in 2 structures by 0.00 A. Peak 1078 from nnoeabs.peaks (2.24, 9.24, 127.77 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H GLU 64 OK 100 100 100 100 2.3-4.1 3564=100, 3545/2.9=72...(14) HG2 GLU 56 - H GLU 64 far 0 98 0 - 6.4-7.7 Violated in 2 structures by 0.00 A. Peak 1079 from nnoeabs.peaks (7.21, 7.21, 119.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + H LYS 65 OK 100 100 - 100 Peak 1080 from nnoeabs.peaks (4.29, 7.21, 119.71 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H LYS 65 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 78 - H LYS 65 far 0 98 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 1081 from nnoeabs.peaks (1.54, 7.21, 119.71 ppm; 3.09 A): 2 out of 2 assignments used, quality = 0.99: HB3 LYS 65 + H LYS 65 OK 91 100 100 91 2.6-3.8 4.0=45, 1.8/3580=23...(18) * HB2 LYS 65 + H LYS 65 OK 90 100 100 90 2.5-4.1 4.0=45, 1.8/3580=23...(17) Violated in 5 structures by 0.01 A. Peak 1082 from nnoeabs.peaks (1.54, 7.21, 119.71 ppm; 3.09 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LYS 65 + H LYS 65 OK 91 100 100 91 2.6-3.8 4.0=45, 1.8/3580=23...(18) HB2 LYS 65 + H LYS 65 OK 90 100 100 90 2.5-4.1 4.0=45, 1.8/3580=23...(17) Violated in 5 structures by 0.01 A. Peak 1083 from nnoeabs.peaks (0.98, 7.21, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 65 + H LYS 65 OK 98 100 100 98 4.0-5.0 4.9=42, 3.0/1082=34...(21) HG3 LYS 65 + H LYS 65 OK 93 100 95 98 3.0-5.2 4.9=42, 3.0/1082=34...(21) Violated in 15 structures by 0.20 A. Peak 1084 from nnoeabs.peaks (0.98, 7.21, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 65 + H LYS 65 OK 98 100 100 98 4.0-5.0 4.9=42, 3.0/1082=34...(21) * HG3 LYS 65 + H LYS 65 OK 93 100 95 98 3.0-5.2 4.9=42, 3.0/1082=34...(21) Violated in 15 structures by 0.20 A. Peak 1085 from nnoeabs.peaks (1.44, 7.21, 119.71 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 65 + H LYS 65 OK 100 100 100 100 2.1-5.8 5.5=48, 2.9/1083=38...(18) * HD2 LYS 65 + H LYS 65 OK 95 100 95 100 2.6-6.1 5.5=48, 2.9/1083=38...(18) QB ALA 89 - H LYS 65 far 0 100 0 - 9.2-10.8 HB2 LEU 51 - H LYS 65 far 0 76 0 - 9.7-12.0 Violated in 17 structures by 0.10 A. Peak 1086 from nnoeabs.peaks (1.44, 7.21, 119.71 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 65 + H LYS 65 OK 100 100 100 100 2.1-5.8 5.5=48, 2.9/1083=38...(18) HD2 LYS 65 + H LYS 65 OK 95 100 95 100 2.6-6.1 5.5=48, 2.9/1083=38...(18) QB ALA 89 - H LYS 65 far 0 100 0 - 9.2-10.8 HB2 LEU 51 - H LYS 65 far 0 76 0 - 9.7-12.0 Violated in 17 structures by 0.10 A. Peak 1089 from nnoeabs.peaks (7.96, 7.96, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + H VAL 66 OK 100 100 - 100 Peak 1090 from nnoeabs.peaks (4.21, 7.96, 123.25 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 66 + H VAL 66 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 68 - H VAL 66 far 0 63 0 - 7.1-8.1 HA CYS 52 - H VAL 66 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1091 from nnoeabs.peaks (1.75, 7.96, 123.25 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.98: * HB VAL 66 + H VAL 66 OK 98 100 100 98 2.5-3.1 3665=77, 2.1/1092=66...(6) HB2 GLU 75 - H VAL 66 far 0 63 0 - 7.9-11.8 HB2 ARG 53 - H VAL 66 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1092 from nnoeabs.peaks (0.70, 7.96, 123.25 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + H VAL 66 OK 100 100 100 100 2.6-3.5 3670=94, 2.1/1091=64...(8) HG3 GLU 75 - H VAL 66 far 0 99 0 - 8.8-11.8 Violated in 4 structures by 0.03 A. Peak 1093 from nnoeabs.peaks (0.77, 7.96, 123.25 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + H VAL 66 OK 99 100 100 99 3.7-4.0 3675=84, 2.1/1092=68...(9) QG2 ILE 63 + H VAL 66 OK 87 96 100 91 3.6-4.3 7138/1091=39, 7123=37...(10) Violated in 15 structures by 0.10 A. Peak 1094 from nnoeabs.peaks (9.60, 9.60, 127.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + H TYR 67 OK 100 100 - 100 Peak 1095 from nnoeabs.peaks (4.82, 9.60, 127.29 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 67 + H TYR 67 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1096 from nnoeabs.peaks (2.84, 9.60, 127.29 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + H TYR 67 OK 99 100 100 99 2.3-2.9 3.8=87, 2.6/4829=65...(12) HB3 TYR 67 + H TYR 67 OK 99 100 100 99 3.6-3.9 3.8=87, 2.6/4829=65...(11) HB2 ASN 79 + H TYR 67 OK 73 100 90 82 3.7-5.4 3.5/7207=43, 3.5/7206=36...(8) HG CYS 52 - H TYR 67 poor 19 95 20 - 4.0-6.7 HB2 CYS 76 - H TYR 67 far 0 83 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1097 from nnoeabs.peaks (2.84, 9.60, 127.29 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + H TYR 67 OK 99 100 100 99 2.3-2.9 3.8=87, 2.6/4829=65...(12) * HB3 TYR 67 + H TYR 67 OK 99 100 100 99 3.6-3.9 3.8=87, 2.6/4829=65...(11) HB2 ASN 79 + H TYR 67 OK 73 100 90 82 3.7-5.4 3.5/7207=43, 3.5/7206=36...(8) HG CYS 52 - H TYR 67 poor 19 95 20 - 4.0-6.7 HB2 CYS 76 - H TYR 67 far 0 83 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1099 from nnoeabs.peaks (7.20, 9.60, 127.29 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 67 + H TYR 67 OK 100 100 100 100 2.3-3.6 4829=100, 4577/3.0=66...(13) H LYS 65 - H TYR 67 far 0 97 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 1100 from nnoeabs.peaks (8.26, 8.26, 117.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 69 + H GLU 69 OK 100 100 - 100 Peak 1101 from nnoeabs.peaks (4.58, 8.26, 117.58 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + H GLU 69 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 47 - H GLU 69 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1102 from nnoeabs.peaks (1.83, 8.26, 117.58 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 69 + H GLU 69 OK 99 100 100 99 3.5-3.7 1.8/1103=72, 3.6=69...(10) HG2 GLU 75 - H GLU 69 far 0 83 0 - 7.5-9.8 HG3 ARG 53 - H GLU 69 far 0 99 0 - 8.4-11.0 Violated in 20 structures by 0.42 A. Peak 1103 from nnoeabs.peaks (1.94, 8.26, 117.58 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.98: * HB3 GLU 69 + H GLU 69 OK 98 100 100 98 2.4-3.5 1.8/1102=66, 3.6=64...(10) Violated in 8 structures by 0.13 A. Peak 1104 from nnoeabs.peaks (2.15, 8.26, 117.58 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + H GLU 69 OK 100 100 100 100 1.9-4.0 3777=100, 3780/1103=75...(9) Violated in 12 structures by 0.06 A. Peak 1105 from nnoeabs.peaks (2.09, 8.26, 117.58 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + H GLU 69 OK 100 100 100 100 1.9-3.5 3783=69, 1.8/3777=65...(10) HB3 PRO 70 + H GLU 69 OK 32 95 35 97 5.0-6.4 3.0/7244=52, 3.0/7243=50...(14) Violated in 0 structures by 0.00 A. Peak 1106 from nnoeabs.peaks (9.10, 9.10, 121.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1107 from nnoeabs.peaks (4.48, 9.10, 121.85 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 71 + H ARG 71 OK 98 100 100 98 2.3-2.9 3.0=87, 3.0/1108=31...(15) HA PRO 70 + H ARG 71 OK 87 100 100 87 2.2-3.6 3.5=50, 2.3/329=33...(17) Violated in 0 structures by 0.00 A. Peak 1108 from nnoeabs.peaks (1.97, 9.10, 121.85 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 100 100 2.4-4.0 3846=84, 1.8/3854=73...(15) HG2 PRO 68 - H ARG 71 far 0 99 0 - 7.8-10.5 HB3 PRO 68 - H ARG 71 far 0 98 0 - 8.0-9.8 Violated in 11 structures by 0.04 A. Peak 1109 from nnoeabs.peaks (1.73, 9.10, 121.85 ppm; 3.07 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + H ARG 71 OK 97 100 100 97 2.6-3.9 3854=54, 1.8/1108=49...(15) HG2 ARG 71 + H ARG 71 OK 76 92 85 98 2.0-5.0 3.0/1108=38, 3.0/3854=38...(19) HG3 ARG 71 + H ARG 71 OK 61 63 100 98 2.4-4.5 3.0/1108=38, 3.0/3854=38...(19) HB3 LEU 77 - H ARG 71 far 0 87 0 - 8.9-11.2 Violated in 5 structures by 0.03 A. Peak 1110 from nnoeabs.peaks (1.74, 9.10, 121.85 ppm; 3.07 A): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 71 + H ARG 71 OK 92 95 100 98 2.4-4.5 3.0/1108=38, 3.0/3854=38...(20) HB3 ARG 71 + H ARG 71 OK 89 92 100 97 2.6-3.9 3854=49, 1.8/1108=49...(15) * HG2 ARG 71 + H ARG 71 OK 83 100 85 98 2.0-5.0 3.0/1108=38, 3.0/3854=38...(19) Violated in 5 structures by 0.03 A. Peak 1111 from nnoeabs.peaks (1.76, 9.10, 121.85 ppm; 3.14 A): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 71 + H ARG 71 OK 98 100 100 98 2.4-4.5 3.0/1108=40, 3.0/3854=40...(20) HG2 ARG 71 + H ARG 71 OK 84 95 90 98 2.0-5.0 3.0/1108=40, 3.0/3854=40...(19) HB2 GLU 75 + H ARG 71 OK 73 85 100 86 2.0-4.6 1.8/7279=36, 3.0/8415=34...(11) HB3 ARG 71 + H ARG 71 OK 61 63 100 97 2.6-3.9 1.8/1108=52, 4.0=48...(15) Violated in 0 structures by 0.00 A. Peak 1114 from nnoeabs.peaks (7.42, 7.42, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 72 + H SER 72 OK 100 100 - 100 HE21 GLN 105 + HE21 GLN 105 OK 89 89 - 100 Peak 1115 from nnoeabs.peaks (4.72, 7.42, 111.59 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + H SER 72 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1116 from nnoeabs.peaks (3.77, 7.42, 111.59 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + H SER 72 OK 100 100 100 100 2.1-3.3 3.9=100 HB2 SER 74 + H SER 72 OK 24 99 40 61 4.9-7.1 3904/3.9=20, 344/4.6=16...(9) HB3 SER 74 - H SER 72 far 5 100 5 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 1117 from nnoeabs.peaks (4.14, 7.42, 111.59 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 72 + H SER 72 OK 100 100 100 100 2.5-3.8 3.9=100 HB3 SER 78 - H SER 72 far 0 96 0 - 7.8-10.8 HA ALA 98 - HE21 GLN 105 far 0 92 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 1118 from nnoeabs.peaks (9.17, 9.17, 123.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + H GLU 73 OK 100 100 - 100 Peak 1119 from nnoeabs.peaks (3.74, 9.17, 123.84 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H GLU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1120 from nnoeabs.peaks (2.19, 9.17, 123.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 73 + H GLU 73 OK 100 100 100 100 2.3-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 1121 from nnoeabs.peaks (1.91, 9.17, 123.84 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 73 + H GLU 73 OK 100 100 100 100 2.2-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1122 from nnoeabs.peaks (1.84, 9.17, 123.84 ppm; 4.77 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + H GLU 73 OK 98 100 100 98 1.9-4.6 5.1=81, 4.9/346=48...(6) HG3 GLU 73 + H GLU 73 OK 98 100 100 98 3.3-4.5 5.1=81, 4.9/346=48...(6) HG2 GLU 75 + H GLU 73 OK 23 71 100 33 4.3-6.0 770/4.6=18, 350/346=11...(4) Violated in 0 structures by 0.00 A. Peak 1123 from nnoeabs.peaks (1.84, 9.17, 123.84 ppm; 4.77 A): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 73 + H GLU 73 OK 98 100 100 98 1.9-4.6 5.1=81, 4.9/346=48...(6) * HG3 GLU 73 + H GLU 73 OK 98 100 100 98 3.3-4.5 5.1=81, 4.9/346=48...(6) HG2 GLU 75 + H GLU 73 OK 22 68 100 32 4.3-6.0 770/4.6=17, 350/346=11...(4) Violated in 0 structures by 0.00 A. Peak 1124 from nnoeabs.peaks (8.35, 8.35, 111.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 74 + H SER 74 OK 100 100 - 100 H GLY 125 + H GLY 125 OK 47 47 - 100 Peak 1125 from nnoeabs.peaks (3.95, 8.35, 111.98 ppm; 3.28 A): 3 out of 3 assignments used, quality = 1.00: * HA SER 74 + H SER 74 OK 100 100 100 100 2.7-2.9 2.9=100 HA2 GLY 125 + H GLY 125 OK 68 68 100 100 2.3-2.9 3.0=100 HA3 GLY 125 + H GLY 125 OK 68 68 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1126 from nnoeabs.peaks (3.78, 8.35, 111.98 ppm; 3.01 A): 3 out of 3 assignments used, quality = 0.99: * HB2 SER 74 + H SER 74 OK 89 100 100 89 2.1-2.5 4.0=43, 1.8/3944=28...(13) HB3 SER 74 + H SER 74 OK 87 100 100 87 2.6-3.6 4.0=43, 1.8/3940=28...(12) HB2 SER 72 + H SER 74 OK 43 99 70 62 2.6-4.7 1.8/7281=30, 7282=23...(5) Violated in 0 structures by 0.00 A. Peak 1127 from nnoeabs.peaks (3.78, 8.35, 111.98 ppm; 3.01 A): 3 out of 3 assignments used, quality = 0.99: HB2 SER 74 + H SER 74 OK 89 100 100 89 2.1-2.5 4.0=43, 1.8/3944=28...(13) * HB3 SER 74 + H SER 74 OK 87 100 100 87 2.6-3.6 4.0=43, 1.8/3940=28...(12) HB2 SER 72 + H SER 74 OK 43 100 70 62 2.6-4.7 1.8/7281=30, 7282=23...(5) Violated in 0 structures by 0.00 A. Peak 1128 from nnoeabs.peaks (7.40, 7.40, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 1129 from nnoeabs.peaks (3.58, 7.40, 122.83 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 70 - H GLU 75 far 0 68 0 - 7.6-9.2 HA2 GLY 48 - H GLU 75 far 0 100 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 1130 from nnoeabs.peaks (1.78, 7.40, 122.83 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 75 + H GLU 75 OK 98 100 100 98 2.1-3.6 4.0=65, 1.8/1131=60...(12) HG3 ARG 71 - H GLU 75 far 0 85 0 - 7.1-9.6 Violated in 4 structures by 0.03 A. Peak 1131 from nnoeabs.peaks (1.45, 7.40, 122.83 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 2.6-3.6 4.0=94, 1.8/1130=86...(9) QB ALA 98 - H GLU 75 far 0 65 0 - 7.8-8.7 HD2 LYS 65 - H GLU 75 far 0 99 0 - 8.2-13.0 HD3 LYS 65 - H GLU 75 far 0 99 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 1132 from nnoeabs.peaks (1.81, 7.40, 122.83 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.91: * HG2 GLU 75 + H GLU 75 OK 89 100 100 89 1.9-3.4 3.0/1131=43, 1.8/1133=41...(9) HG2 GLU 73 + H GLU 75 OK 24 71 55 61 4.5-6.2 4.1/1643=28, 4.9/352=25...(6) HG3 GLU 73 - H GLU 75 far 0 68 0 - 5.0-6.9 HB2 GLU 69 - H GLU 75 far 0 83 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 1133 from nnoeabs.peaks (0.70, 7.40, 122.83 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLU 75 + H GLU 75 OK 98 100 100 98 2.2-4.2 1.8/1132=66, 3.0/1130=62...(8) QD1 LEU 77 + H GLU 75 OK 45 93 60 81 4.9-5.9 7353/3.6=43...(9) QG1 VAL 66 - H GLU 75 far 0 99 0 - 8.9-10.9 Violated in 1 structures by 0.01 A. Peak 1134 from nnoeabs.peaks (7.56, 7.56, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H CYS 76 + H CYS 76 OK 100 100 - 100 H SER 113 + H SER 113 OK 80 80 - 100 Peak 1135 from nnoeabs.peaks (4.36, 7.56, 117.77 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 76 + H CYS 76 OK 100 100 100 100 2.7-2.9 2.9=100 HB THR 116 - H SER 113 far 0 81 0 - 5.3-6.1 HB THR 17 - H SER 113 far 0 50 0 - 8.6-9.7 HA LEU 93 - H SER 113 far 0 59 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1136 from nnoeabs.peaks (2.82, 7.56, 117.77 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.98: * HB2 CYS 76 + H CYS 76 OK 98 100 100 98 2.1-3.2 4.0=72, 1.8/1137=67...(11) HB2 TYR 67 - H CYS 76 far 0 83 0 - 5.4-6.4 HB3 TYR 67 - H CYS 76 far 0 83 0 - 5.6-7.1 HB2 ASN 79 - H CYS 76 far 0 73 0 - 6.5-8.9 HB2 ASN 108 - H SER 113 far 0 59 0 - 7.8-8.9 HB3 PHE 107 - H SER 113 far 0 59 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 1137 from nnoeabs.peaks (3.11, 7.56, 117.77 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: * HB3 CYS 76 + H CYS 76 OK 99 100 100 99 2.1-3.6 3986=90, 1.8/1136=80...(4) HB3 ASP 100 - H SER 113 far 0 91 0 - 8.2-10.6 HD3 ARG 81 - H CYS 76 far 0 90 0 - 8.7-12.0 HB2 PHE 107 - H SER 113 far 0 91 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1138 from nnoeabs.peaks (8.51, 8.51, 117.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + H LEU 77 OK 100 100 - 100 Peak 1139 from nnoeabs.peaks (3.84, 8.51, 117.70 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H LEU 77 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1140 from nnoeabs.peaks (1.19, 8.51, 117.70 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + H LEU 77 OK 100 100 100 100 2.5-3.6 1.8/1141=69, 4.0=61...(10) Violated in 17 structures by 0.16 A. Peak 1141 from nnoeabs.peaks (1.71, 8.51, 117.70 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + H LEU 77 OK 100 100 100 100 2.5-3.6 1.8/1140=74, 4.0=65...(10) HB3 ARG 71 - H LEU 77 far 0 87 0 - 8.7-11.3 Violated in 3 structures by 0.02 A. Peak 1142 from nnoeabs.peaks (1.23, 8.51, 117.70 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + H LEU 77 OK 100 100 100 100 2.2-2.4 4011=61, 2.1/1144=54...(15) Violated in 0 structures by 0.00 A. Peak 1143 from nnoeabs.peaks (0.57, 8.51, 117.70 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + H LEU 77 OK 100 100 100 100 3.2-3.7 4018=100, 2.1/1142=82...(13) Violated in 0 structures by 0.00 A. Peak 1144 from nnoeabs.peaks (0.69, 8.51, 117.70 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + H LEU 77 OK 100 100 100 100 3.3-3.8 2.1/1142=79, 4025=70...(17) HG3 GLU 75 - H LEU 77 far 5 93 5 - 5.2-7.1 QG1 VAL 66 - H LEU 77 far 0 99 0 - 8.2-10.3 Violated in 1 structures by 0.00 A. Peak 1145 from nnoeabs.peaks (8.07, 8.07, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H SER 78 OK 100 100 - 100 Peak 1146 from nnoeabs.peaks (4.17, 8.07, 113.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 78 + H SER 78 OK 100 100 100 100 2.7-2.8 2.9=100 HB3 SER 72 - H SER 78 far 0 60 0 - 6.8-9.0 HA PRO 68 - H SER 78 far 0 85 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1147 from nnoeabs.peaks (4.30, 8.07, 113.93 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 78 + H SER 78 OK 100 100 100 100 2.8-3.2 4036=86, 1.8/1148=79...(8) HA LYS 65 - H SER 78 far 0 98 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1148 from nnoeabs.peaks (4.13, 8.07, 113.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 78 + H SER 78 OK 99 100 100 99 2.1-3.5 4040=79, 4035/2.9=68...(7) HB3 SER 72 - H SER 78 far 0 96 0 - 6.8-9.0 HA ALA 98 - H SER 78 far 0 97 0 - 7.8-8.8 Violated in 9 structures by 0.06 A. Peak 1149 from nnoeabs.peaks (7.84, 7.84, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 79 + H ASN 79 OK 100 100 - 100 Peak 1150 from nnoeabs.peaks (4.55, 7.84, 119.43 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + H ASN 79 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 82 - H ASN 79 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1151 from nnoeabs.peaks (2.84, 7.84, 119.43 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + H ASN 79 OK 99 100 100 99 2.4-3.6 3.9=76, 1.8/1152=76...(13) HB2 TYR 67 + H ASN 79 OK 81 100 90 90 3.3-5.4 2.6/7378=45, 4050=44...(11) HG CYS 52 - H ASN 79 poor 20 98 50 40 4.4-7.6 4046/3.0=14...(7) HB3 TYR 67 - H ASN 79 far 15 100 15 - 4.7-6.9 HB2 CYS 76 - H ASN 79 far 0 73 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 1152 from nnoeabs.peaks (3.88, 7.84, 119.43 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 79 + H ASN 79 OK 98 100 100 98 2.3-3.6 3.9=69, 3.5/1154=45...(10) HD2 PRO 68 - H ASN 79 far 0 60 0 - 8.1-9.5 Violated in 7 structures by 0.03 A. Peak 1153 from nnoeabs.peaks (7.41, 7.84, 119.43 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + H ASN 79 OK 100 100 100 100 1.9-3.7 1.7/1154=92, 3.5/1152=68...(13) H GLU 75 - H ASN 79 far 0 97 0 - 6.2-7.4 H SER 72 - H ASN 79 far 0 95 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 1154 from nnoeabs.peaks (8.11, 7.84, 119.43 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.96: * HD22 ASN 79 + H ASN 79 OK 96 100 100 96 3.1-4.0 1.7/1153=55, 3.5/1152=51...(12) Violated in 19 structures by 0.13 A. Peak 1155 from nnoeabs.peaks (8.37, 8.37, 119.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H ILE 80 OK 100 100 - 100 Peak 1156 from nnoeabs.peaks (3.64, 8.37, 119.47 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 80 + H ILE 80 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 46 - H ILE 80 far 0 100 0 - 7.3-8.2 HD2 PRO 70 - H ILE 80 far 0 71 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1157 from nnoeabs.peaks (1.92, 8.37, 119.47 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 80 + H ILE 80 OK 100 100 100 100 2.5-2.7 3.9=67, 3.0/1159=51...(18) HB2 ARG 81 + H ILE 80 OK 69 93 85 87 4.3-5.1 4.0/1483=37, 4.3/1669=33...(11) HB2 LEU 84 - H ILE 80 far 0 85 0 - 7.0-9.5 HB2 ARG 85 - H ILE 80 far 0 71 0 - 8.6-10.1 HB3 ARG 85 - H ILE 80 far 0 71 0 - 9.0-10.9 HB3 GLU 73 - H ILE 80 far 0 97 0 - 9.1-11.6 HB2 GLU 64 - H ILE 80 far 0 92 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 1158 from nnoeabs.peaks (1.27, 8.37, 119.47 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H ILE 80 OK 100 100 100 100 3.4-3.6 4097=71, 2.1/1159=60...(19) * QG2 ILE 80 + H ILE 80 OK 100 100 100 100 3.8-3.8 4.0=61, 3.2/1159=46...(22) Violated in 0 structures by 0.00 A. Peak 1159 from nnoeabs.peaks (2.16, 8.37, 119.47 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + H ILE 80 OK 100 100 100 100 1.9-3.1 1.8/1160=66, 2.1/4097=63...(17) HB VAL 49 - H ILE 80 far 0 73 0 - 7.3-9.6 HB2 GLU 73 - H ILE 80 far 0 65 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1160 from nnoeabs.peaks (0.87, 8.37, 119.47 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 80 + H ILE 80 OK 100 100 100 100 1.9-3.6 1.8/1159=80, 2.1/4097=70...(14) QG1 VAL 49 - H ILE 80 far 0 95 0 - 7.1-8.6 QD2 LEU 55 - H ILE 80 far 0 81 0 - 8.0-10.0 QD2 LEU 114 - H ILE 80 far 0 89 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1161 from nnoeabs.peaks (1.27, 8.37, 119.47 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + H ILE 80 OK 100 100 100 100 3.4-3.6 4097=71, 2.1/1159=60...(19) QG2 ILE 80 + H ILE 80 OK 100 100 100 100 3.8-3.8 4.0=61, 3.2/1159=46...(22) Violated in 0 structures by 0.00 A. Peak 1162 from nnoeabs.peaks (9.06, 9.06, 117.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ARG 81 OK 100 100 - 100 Peak 1163 from nnoeabs.peaks (3.99, 9.06, 117.40 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H ARG 81 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1164 from nnoeabs.peaks (1.91, 9.06, 117.40 ppm; 3.31 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 81 + H ARG 81 OK 99 100 100 99 2.1-2.5 4112=67, 1.8/1165=58...(20) HB ILE 80 + H ARG 81 OK 91 93 100 97 2.0-2.6 5740=49, 3.9/1483=35...(20) HG LEU 84 + H ARG 81 OK 61 83 80 92 4.0-4.9 2.1/7431=26, ~7433=24...(17) HB2 LEU 84 - H ARG 81 far 15 100 15 - 4.7-7.2 HB2 GLU 64 - H ARG 81 far 0 60 0 - 8.6-12.7 HB3 GLU 73 - H ARG 81 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1165 from nnoeabs.peaks (2.05, 9.06, 117.40 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 81 + H ARG 81 OK 100 100 100 100 2.5-3.6 4.0=84, 1.8/4112=74...(13) Violated in 0 structures by 0.00 A. Peak 1166 from nnoeabs.peaks (1.58, 9.06, 117.40 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.5 2.9/1165=74, 2.9/4112=74...(14) * HG2 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.6 2.9/1165=74, 2.9/4112=74...(13) Violated in 0 structures by 0.00 A. Peak 1167 from nnoeabs.peaks (1.58, 9.06, 117.40 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.5 2.9/1165=74, 2.9/4112=74...(14) HG2 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.6 2.9/1165=74, 2.9/4112=74...(13) Violated in 0 structures by 0.00 A. Peak 1168 from nnoeabs.peaks (3.20, 9.06, 117.40 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + H ARG 81 OK 100 100 100 100 2.2-4.8 4144=100, 1.8/4152=83...(15) HB3 PHE 83 + H ARG 81 OK 79 99 85 94 5.2-7.2 6130/3.6=65...(5) Violated in 0 structures by 0.00 A. Peak 1169 from nnoeabs.peaks (3.13, 9.06, 117.40 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 81 + H ARG 81 OK 100 100 100 100 2.4-5.0 4152=100, 1.8/4144=87...(9) HB3 CYS 52 - H ARG 81 far 0 93 0 - 7.5-9.8 HB3 CYS 76 - H ARG 81 far 0 90 0 - 7.7-9.5 HB3 ASP 100 - H ARG 81 far 0 93 0 - 9.6-11.7 Violated in 3 structures by 0.00 A. Peak 1170 from nnoeabs.peaks (8.45, 8.45, 124.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 82 + H GLU 82 OK 100 100 - 100 Peak 1171 from nnoeabs.peaks (4.54, 8.45, 124.13 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + H GLU 82 OK 100 100 100 100 2.7-2.9 2.9=100 HA ASN 79 + H GLU 82 OK 95 100 100 95 3.2-3.9 6119=55, 3.5/1669=42...(13) Violated in 0 structures by 0.00 A. Peak 1172 from nnoeabs.peaks (2.34, 8.45, 124.13 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.99: * HB2 GLU 82 + H GLU 82 OK 92 100 100 92 2.1-2.7 3.7=63, 3.0/1175=36...(9) HB3 GLU 82 + H GLU 82 OK 92 100 100 92 2.4-3.5 3.7=63, 3.0/1175=36...(7) HG3 GLU 56 - H GLU 82 far 0 73 0 - 9.8-11.9 HB2 LEU 54 - H GLU 82 far 0 98 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1173 from nnoeabs.peaks (2.34, 8.45, 124.13 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.99: HB2 GLU 82 + H GLU 82 OK 92 100 100 92 2.1-2.7 3.7=63, 3.0/1175=36...(9) * HB3 GLU 82 + H GLU 82 OK 92 100 100 92 2.4-3.5 3.7=63, 3.0/1175=36...(7) HG3 GLU 56 - H GLU 82 far 0 73 0 - 9.8-11.9 HB2 LEU 54 - H GLU 82 far 0 98 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1174 from nnoeabs.peaks (2.52, 8.45, 124.13 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 82 + H GLU 82 OK 99 100 100 99 2.9-4.6 1.8/1175=78, 4178=58...(12) Violated in 10 structures by 0.05 A. Peak 1175 from nnoeabs.peaks (2.95, 8.45, 124.13 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: * HG3 GLU 82 + H GLU 82 OK 99 100 100 99 3.5-4.5 1.8/1174=74, 4184=65...(11) Violated in 17 structures by 0.09 A. Peak 1176 from nnoeabs.peaks (7.84, 7.84, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 83 + H PHE 83 OK 100 100 - 100 Peak 1177 from nnoeabs.peaks (4.15, 7.84, 121.12 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + H PHE 83 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 63 - H PHE 83 far 0 97 0 - 5.9-7.5 HA SER 78 - H PHE 83 far 0 83 0 - 6.6-7.1 HB3 SER 78 - H PHE 83 far 0 81 0 - 7.6-9.1 HA ALA 98 - H PHE 83 far 0 97 0 - 7.9-8.8 HA GLU 56 - H PHE 83 far 0 81 0 - 9.2-10.5 HB2 SER 113 - H PHE 83 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1178 from nnoeabs.peaks (3.52, 7.84, 121.12 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.97: * HB2 PHE 83 + H PHE 83 OK 97 100 100 97 2.1-3.3 1.8/1179=68, 4197=59...(10) HA LEU 84 - H PHE 83 far 0 90 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 1179 from nnoeabs.peaks (3.21, 7.84, 121.12 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 83 + H PHE 83 OK 99 100 100 99 2.1-3.2 1.8/1178=75, 4204=67...(12) HD2 ARG 81 - H PHE 83 far 0 99 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 1182 from nnoeabs.peaks (7.11, 7.84, 121.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + H PHE 83 OK 100 100 100 100 3.2-4.2 2.5/1178=84, 2.5/1179=83...(13) HE ARG 53 - H PHE 83 far 0 76 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1183 from nnoeabs.peaks (8.49, 8.49, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 1184 from nnoeabs.peaks (3.50, 8.49, 120.20 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + H LEU 84 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 PHE 83 + H LEU 84 OK 88 90 100 97 2.6-4.3 2.5/410=45, 1.8/5759=44...(15) HB2 PHE 96 - H LEU 84 far 0 92 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1185 from nnoeabs.peaks (1.90, 8.49, 120.20 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + H LEU 84 OK 97 100 100 97 2.3-3.6 4.0=49, 3.1/1189=39...(14) HG LEU 84 + H LEU 84 OK 89 92 100 97 1.9-2.5 2.1/1189=50, 2.1/1188=43...(15) HB2 ARG 81 - H LEU 84 far 0 100 0 - 5.3-5.8 HB ILE 80 - H LEU 84 far 0 85 0 - 5.6-6.6 HG LEU 55 - H LEU 84 far 0 85 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 1186 from nnoeabs.peaks (1.31, 8.49, 120.20 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + H LEU 84 OK 100 100 100 100 2.4-3.6 4.0=87, 3.1/1189=58...(12) HG CYS 87 + H LEU 84 OK 53 100 65 81 4.4-6.8 4235/2.9=27, ~6153=21...(9) HG LEU 54 - H LEU 84 far 0 60 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1187 from nnoeabs.peaks (1.89, 8.49, 120.20 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 84 + H LEU 84 OK 97 100 100 97 1.9-2.5 2.1/1189=50, 4253=47...(15) HB2 LEU 84 + H LEU 84 OK 89 92 100 97 2.3-3.6 4.0=49, 3.1/1189=39...(13) HB2 ARG 81 - H LEU 84 far 0 83 0 - 5.3-5.8 HG LEU 55 - H LEU 84 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 1188 from nnoeabs.peaks (0.14, 8.49, 120.20 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + H LEU 84 OK 100 100 100 100 2.4-3.7 4260=78, 2.1/1189=72...(19) QD2 LEU 51 - H LEU 84 poor 11 83 35 38 4.8-6.7 7467/1486=12...(6) QG1 VAL 110 - H LEU 84 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 1189 from nnoeabs.peaks (0.75, 8.49, 120.20 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + H LEU 84 OK 100 100 100 100 3.2-3.7 4267=84, 2.1/1188=60...(16) QG2 VAL 66 - H LEU 84 far 0 71 0 - 6.8-8.6 QD2 LEU 93 - H LEU 84 far 0 99 0 - 6.8-11.1 QG2 ILE 63 - H LEU 84 far 0 95 0 - 6.9-8.0 QD1 LEU 91 - H LEU 84 far 0 100 0 - 7.4-10.9 QD1 LEU 114 - H LEU 84 far 0 73 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1190 from nnoeabs.peaks (8.75, 8.75, 122.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H ARG 85 OK 100 100 - 100 Peak 1191 from nnoeabs.peaks (3.93, 8.75, 122.77 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H ARG 85 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 62 - H ARG 85 far 0 89 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1192 from nnoeabs.peaks (1.95, 8.75, 122.77 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: HB3 ARG 85 + H ARG 85 OK 92 100 100 92 2.4-3.6 4.0=45, 3.0/1195=30...(12) * HB2 ARG 85 + H ARG 85 OK 91 100 100 91 2.3-2.7 4.0=45, 3.0/1195=30...(11) HB ILE 80 - H ARG 85 far 0 71 0 - 7.3-8.1 HB2 GLU 64 - H ARG 85 far 0 97 0 - 7.7-10.6 HB3 GLU 64 - H ARG 85 far 0 96 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 1193 from nnoeabs.peaks (1.95, 8.75, 122.77 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 85 + H ARG 85 OK 92 100 100 92 2.4-3.6 4.0=45, 3.0/1195=30...(12) HB2 ARG 85 + H ARG 85 OK 91 100 100 91 2.3-2.7 4.0=45, 3.0/1195=30...(11) HB ILE 80 - H ARG 85 far 0 71 0 - 7.3-8.1 HB2 GLU 64 - H ARG 85 far 0 97 0 - 7.7-10.6 HB3 GLU 64 - H ARG 85 far 0 96 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 1194 from nnoeabs.peaks (1.50, 8.75, 122.77 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 85 + H ARG 85 OK 100 100 100 100 2.8-4.6 1.8/1195=85, 5.0=80...(12) HG LEU 93 - H ARG 85 far 0 99 0 - 8.6-11.9 HG LEU 91 - H ARG 85 far 0 98 0 - 8.6-11.5 Violated in 2 structures by 0.00 A. Peak 1195 from nnoeabs.peaks (1.65, 8.75, 122.77 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + H ARG 85 OK 100 100 100 100 2.3-4.4 4279/3.0=75, 1.8/1194=71...(11) HB2 LEU 59 - H ARG 85 far 0 81 0 - 9.7-12.6 Violated in 16 structures by 0.02 A. Peak 1198 from nnoeabs.peaks (8.56, 8.56, 108.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + H GLY 86 OK 100 100 - 100 Peak 1199 from nnoeabs.peaks (3.40, 8.56, 108.05 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H GLY 86 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1200 from nnoeabs.peaks (3.72, 8.56, 108.05 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 86 + H GLY 86 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 SER 90 - H GLY 86 far 0 96 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 1201 from nnoeabs.peaks (8.30, 8.30, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H CYS 87 OK 100 100 - 100 Peak 1202 from nnoeabs.peaks (3.76, 8.30, 120.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 87 + H CYS 87 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 SER 90 - H CYS 87 far 0 73 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 1203 from nnoeabs.peaks (2.27, 8.30, 120.51 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + H CYS 87 OK 100 100 100 100 3.5-3.6 3.6=100 HG2 GLU 56 - H CYS 87 far 0 76 0 - 8.5-10.1 HG3 GLU 94 - H CYS 87 far 0 100 0 - 9.1-11.8 HB VAL 120 - H CYS 87 far 0 60 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1204 from nnoeabs.peaks (2.46, 8.30, 120.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: * HB3 CYS 87 + H CYS 87 OK 98 100 100 98 2.2-2.6 3.6=82, 3.4/7525=46...(13) HB2 CYS 52 - H CYS 87 far 0 90 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1205 from nnoeabs.peaks (7.86, 7.86, 106.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 88 + H GLY 88 OK 100 100 - 100 Peak 1206 from nnoeabs.peaks (3.81, 7.86, 106.36 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.9 3.0=99 HA3 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.9 3.0=99 HB2 SER 90 - H GLY 88 far 0 96 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 1207 from nnoeabs.peaks (3.81, 7.86, 106.36 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.9 3.0=99 HA2 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.9 3.0=99 HB2 SER 90 - H GLY 88 far 0 90 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 1208 from nnoeabs.peaks (7.96, 7.96, 121.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 89 + H ALA 89 OK 100 100 - 100 H LEU 114 + H LEU 114 OK 78 78 - 100 Peak 1209 from nnoeabs.peaks (4.24, 7.96, 121.48 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 89 + H ALA 89 OK 100 100 100 100 2.9-2.9 2.9=100 HA THR 17 - H LEU 114 far 0 87 0 - 7.4-8.1 HA GLU 94 - H ALA 89 far 0 60 0 - 7.8-9.1 HA SER 13 - H LEU 114 far 0 53 0 - 8.4-10.2 HA GLU 94 - H LEU 114 far 0 48 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1210 from nnoeabs.peaks (1.44, 7.96, 121.48 ppm; 2.84 A): 1 out of 10 assignments used, quality = 0.98: * QB ALA 89 + H ALA 89 OK 98 100 100 98 2.2-2.3 2.9=91, 7550/433=25...(13) HB2 LEU 93 - H ALA 89 far 0 71 0 - 6.6-9.2 HB3 LEU 91 - H ALA 89 far 0 97 0 - 7.0-7.2 QB ALA 14 - H LEU 114 far 0 58 0 - 7.2-8.2 HB2 LEU 51 - H LEU 114 far 0 69 0 - 7.4-10.8 HB3 LEU 45 - H LEU 114 far 0 85 0 - 7.5-9.4 HB3 LEU 101 - H LEU 114 far 0 90 0 - 8.2-10.7 HB2 LEU 93 - H LEU 114 far 0 58 0 - 8.4-10.2 HG2 LYS 119 - H LEU 114 far 0 69 0 - 8.7-10.4 HB3 LEU 91 - H LEU 114 far 0 84 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1211 from nnoeabs.peaks (7.72, 7.72, 110.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 90 + H SER 90 OK 100 100 - 100 Peak 1212 from nnoeabs.peaks (4.46, 7.72, 110.55 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + H SER 90 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 60 - H SER 90 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 1213 from nnoeabs.peaks (3.80, 7.72, 110.55 ppm; 3.35 A): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 90 + H SER 90 OK 96 100 100 96 2.3-2.6 3.8=69, 1.8/4368=41...(13) HA2 GLY 88 + H SER 90 OK 72 96 95 80 4.3-4.9 3.0/1718=36, 4.3/438=36...(9) HA3 GLY 88 + H SER 90 OK 72 90 100 79 4.3-4.8 3.0/1718=36, 4.3/438=36...(9) Violated in 0 structures by 0.00 A. Peak 1214 from nnoeabs.peaks (3.73, 7.72, 110.55 ppm; 3.27 A): 2 out of 3 assignments used, quality = 0.97: * HB3 SER 90 + H SER 90 OK 93 100 100 93 2.8-3.1 3.8=64, 1.8/4364=37...(9) HA CYS 87 + H SER 90 OK 64 73 100 87 3.0-3.3 6166/3.8=36, 3.6/1718=30...(17) HA3 GLY 86 - H SER 90 poor 19 96 20 - 4.1-5.2 Violated in 0 structures by 0.00 A. Peak 1215 from nnoeabs.peaks (7.75, 7.75, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 91 + H LEU 91 OK 100 100 - 100 Peak 1216 from nnoeabs.peaks (4.51, 7.75, 120.20 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + H LEU 91 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1217 from nnoeabs.peaks (1.74, 7.75, 120.20 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + H LEU 91 OK 100 100 100 100 2.3-2.9 1.8/1218=75, 4.0=64...(17) HB3 LEU 55 - H LEU 91 far 0 89 0 - 6.3-9.0 HG LEU 117 - H LEU 91 far 0 63 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 1218 from nnoeabs.peaks (1.43, 7.75, 120.20 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 91 + H LEU 91 OK 99 100 100 99 3.6-3.6 1.8/1217=67, 4.0=58...(16) QB ALA 89 - H LEU 91 far 14 97 15 - 4.8-5.1 HG LEU 59 - H LEU 91 poor 13 65 20 - 3.9-7.3 Violated in 20 structures by 0.25 A. Peak 1219 from nnoeabs.peaks (1.49, 7.75, 120.20 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 91 + H LEU 91 OK 99 100 100 99 1.9-4.1 4396/1218=57...(18) HG2 ARG 92 - H LEU 91 poor 10 81 25 48 4.1-7.0 3.9/7583=29, 4.9/443=16...(6) HG3 ARG 92 - H LEU 91 far 8 85 10 - 4.1-7.1 HG LEU 93 - H LEU 91 far 5 100 5 - 4.5-7.2 HB2 LEU 93 - H LEU 91 far 0 73 0 - 5.0-7.4 HB3 LEU 58 - H LEU 91 far 0 100 0 - 7.6-9.9 HG2 ARG 85 - H LEU 91 far 0 98 0 - 8.3-11.5 Violated in 7 structures by 0.23 A. Peak 1220 from nnoeabs.peaks (0.82, 7.75, 120.20 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + H LEU 91 OK 100 100 100 100 1.9-2.8 4401/3.0=72, 2.1/1219=69...(18) QD1 LEU 59 + H LEU 91 OK 49 68 100 72 3.0-5.1 7572/440=18, 7575/4.4=17...(15) QD1 LEU 93 - H LEU 91 far 5 95 5 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 1221 from nnoeabs.peaks (0.74, 7.75, 120.20 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + H LEU 91 OK 100 100 100 100 3.1-3.8 2.1/1219=73, 3.1/1218=64...(18) QD2 LEU 93 + H LEU 91 OK 81 97 90 94 3.5-6.5 7604/1217=41...(13) Violated in 0 structures by 0.00 A. Peak 1222 from nnoeabs.peaks (7.96, 7.96, 116.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 92 + H ARG 92 OK 100 100 - 100 Peak 1223 from nnoeabs.peaks (4.18, 7.96, 116.66 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 92 + H ARG 92 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1224 from nnoeabs.peaks (1.88, 7.96, 116.66 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-4.0 3.6=100 HG LEU 55 - H ARG 92 far 0 99 0 - 8.1-10.6 HB2 LEU 84 - H ARG 92 far 0 65 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 1225 from nnoeabs.peaks (1.81, 7.96, 116.66 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + H ARG 92 OK 100 100 100 100 3.1-4.1 3.6=100 Violated in 19 structures by 0.07 A. Peak 1226 from nnoeabs.peaks (1.51, 7.96, 116.66 ppm; 3.62 A): 4 out of 6 assignments used, quality = 1.00: * HG2 ARG 92 + H ARG 92 OK 94 100 100 94 2.6-4.9 4.9=40, 4419/3.0=31...(15) HG3 ARG 92 + H ARG 92 OK 94 100 100 94 2.6-5.0 4.9=40, 4418/3.0=31...(14) HG LEU 91 + H ARG 92 OK 48 81 65 92 3.9-5.5 2.1/5792=44, 4396/4.2=40...(11) HG LEU 93 + H ARG 92 OK 21 87 35 70 4.0-6.4 455/450=29, 2.1/449=21...(8) HG2 ARG 85 - H ARG 92 far 0 96 0 - 8.4-11.8 HB3 LEU 58 - H ARG 92 far 0 76 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1227 from nnoeabs.peaks (1.51, 7.96, 116.66 ppm; 3.62 A): 4 out of 6 assignments used, quality = 1.00: HG2 ARG 92 + H ARG 92 OK 94 100 100 94 2.6-4.9 4.9=40, 4419/3.0=31...(15) * HG3 ARG 92 + H ARG 92 OK 94 100 100 94 2.6-5.0 4.9=40, 4418/3.0=31...(14) HG LEU 91 + H ARG 92 OK 51 85 65 92 3.9-5.5 2.1/5792=44, 4396/4.2=42...(11) HG LEU 93 + H ARG 92 OK 22 90 35 71 4.0-6.4 455/450=29, 2.1/449=21...(8) HG2 ARG 85 - H ARG 92 far 0 97 0 - 8.4-11.8 HB3 LEU 58 - H ARG 92 far 0 81 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1228 from nnoeabs.peaks (3.15, 7.96, 116.66 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 92 + H ARG 92 OK 100 100 100 100 2.5-5.6 6.1=51, 1.8/4454=45...(16) HD3 ARG 92 + H ARG 92 OK 100 100 100 100 2.7-5.7 6.1=51, 1.8/4454=45...(16) Violated in 0 structures by 0.00 A. Peak 1229 from nnoeabs.peaks (3.15, 7.96, 116.66 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 92 + H ARG 92 OK 100 100 100 100 2.5-5.6 6.1=51, 1.8/4454=45...(16) * HD3 ARG 92 + H ARG 92 OK 100 100 100 100 2.7-5.7 6.1=51, 1.8/4454=45...(16) Violated in 0 structures by 0.00 A. Peak 1230 from nnoeabs.peaks (7.09, 7.09, 119.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 1231 from nnoeabs.peaks (4.38, 7.09, 119.22 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + H LEU 93 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 116 - H LEU 93 far 0 97 0 - 6.4-7.5 HA THR 121 - H LEU 93 far 0 60 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1232 from nnoeabs.peaks (1.47, 7.09, 119.22 ppm; 3.14 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LEU 93 + H LEU 93 OK 99 100 100 99 2.3-3.8 1.8/1233=64, 3.8=55...(20) HG LEU 93 + H LEU 93 OK 63 65 100 97 2.0-3.9 3.0/1233=47, 2.1/4498=46...(16) HG LEU 91 + H LEU 93 OK 39 73 60 88 4.3-5.7 3.0/7594=33, 3.0/7582=25...(13) QB ALA 89 - H LEU 93 far 0 71 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 1233 from nnoeabs.peaks (1.38, 7.09, 119.22 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 93 + H LEU 93 OK 99 100 100 99 2.4-3.6 3.8=64, 3.1/4498=41...(18) QG2 THR 121 - H LEU 93 far 0 99 0 - 6.5-9.6 HG LEU 59 - H LEU 93 far 0 85 0 - 7.5-10.7 Violated in 13 structures by 0.19 A. Peak 1234 from nnoeabs.peaks (1.49, 7.09, 119.22 ppm; 3.10 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 93 + H LEU 93 OK 98 100 100 98 2.0-3.9 3.0/1233=46, 2.1/4498=45...(17) HB2 LEU 93 + H LEU 93 OK 64 65 100 98 2.3-3.8 1.8/1233=63, 3.8=53...(20) HG LEU 91 + H LEU 93 OK 50 100 55 91 4.3-5.7 3.0/7594=32...(13) HG2 ARG 92 - H LEU 93 far 0 87 0 - 4.6-6.0 HG3 ARG 92 - H LEU 93 far 0 90 0 - 4.7-5.9 HG2 ARG 85 - H LEU 93 far 0 99 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1235 from nnoeabs.peaks (0.76, 7.09, 119.22 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + H LEU 93 OK 100 100 100 100 1.8-3.9 4498=83, 4475/3.0=59...(24) QD1 LEU 91 + H LEU 93 OK 76 97 80 98 4.0-5.6 3.1/7594=44, 3.1/7582=35...(16) QD1 LEU 84 - H LEU 93 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1236 from nnoeabs.peaks (0.83, 7.09, 119.22 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + H LEU 93 OK 100 100 100 100 3.4-4.2 4505=85, 2.1/4498=72...(22) QD2 LEU 91 + H LEU 93 OK 94 95 100 99 4.4-5.0 3.1/7594=52...(15) QD1 LEU 59 - H LEU 93 far 0 95 0 - 6.1-8.2 QD2 LEU 55 - H LEU 93 far 0 85 0 - 7.5-10.1 QD2 LEU 114 - H LEU 93 far 0 76 0 - 9.5-10.4 Violated in 4 structures by 0.00 A. Peak 1237 from nnoeabs.peaks (8.54, 8.54, 123.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H GLU 94 OK 100 100 - 100 Peak 1238 from nnoeabs.peaks (4.27, 8.54, 123.99 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 94 + H GLU 94 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 SER 113 - H GLU 94 far 0 63 0 - 6.3-8.7 HA LEU 114 - H GLU 94 far 0 73 0 - 8.7-10.9 HA ALA 89 - H GLU 94 far 0 60 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1239 from nnoeabs.peaks (2.00, 8.54, 123.99 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: * HB2 GLU 94 + H GLU 94 OK 98 100 100 98 2.3-3.6 1.8/1240=74, 4518=63...(11) Violated in 17 structures by 0.19 A. Peak 1240 from nnoeabs.peaks (1.95, 8.54, 123.99 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.97: * HB3 GLU 94 + H GLU 94 OK 97 100 100 97 2.1-3.0 1.8/1239=62, 4524=55...(14) HB2 LYS 109 - H GLU 94 far 0 90 0 - 8.6-10.1 HB3 LYS 119 - H GLU 94 far 0 97 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 1241 from nnoeabs.peaks (2.24, 8.54, 123.99 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 94 + H GLU 94 OK 100 100 100 100 3.6-4.6 3.0/1240=74, 3.0/1239=71...(17) HG3 GLU 94 + H GLU 94 OK 57 57 100 100 2.4-4.2 3.0/1240=74, 3.0/1239=71...(19) HB2 CYS 87 - H GLU 94 far 0 57 0 - 6.2-7.1 HB3 LEU 117 - H GLU 94 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1242 from nnoeabs.peaks (2.27, 8.54, 123.99 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 94 + H GLU 94 OK 100 100 100 100 2.4-4.2 3.0/1240=66, 3.0/1239=63...(20) HG2 GLU 94 + H GLU 94 OK 57 57 100 99 3.6-4.6 3.0/1240=66, 3.0/1239=63...(16) HB2 CYS 87 - H GLU 94 far 0 100 0 - 6.2-7.1 HB VAL 120 - H GLU 94 far 0 60 0 - 7.1-9.9 Violated in 3 structures by 0.02 A. Peak 1243 from nnoeabs.peaks (8.40, 8.40, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + H THR 95 OK 100 100 - 100 Peak 1244 from nnoeabs.peaks (4.55, 8.40, 115.99 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 95 + H THR 95 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1245 from nnoeabs.peaks (3.89, 8.40, 115.99 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 95 + H THR 95 OK 100 100 100 100 3.8-3.9 4.1=100 HB3 SER 112 - H THR 95 far 0 100 0 - 5.8-9.6 HB2 SER 112 - H THR 95 far 0 100 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 1246 from nnoeabs.peaks (0.97, 8.40, 115.99 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 95 + H THR 95 OK 99 100 100 99 3.2-3.6 4550=89, 4545/3.0=61...(8) Violated in 8 structures by 0.03 A. Peak 1247 from nnoeabs.peaks (7.39, 7.39, 117.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H PHE 96 OK 100 100 - 100 Peak 1248 from nnoeabs.peaks (4.81, 7.39, 117.52 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + H PHE 96 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1249 from nnoeabs.peaks (3.52, 7.39, 117.52 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + H PHE 96 OK 100 100 100 100 3.7-3.9 3.6=100 HA LEU 84 + H PHE 96 OK 87 90 100 97 4.3-5.0 4237/7631=67...(7) HB2 PHE 83 - H PHE 96 far 0 100 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 1250 from nnoeabs.peaks (2.93, 7.39, 117.52 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + H PHE 96 OK 100 100 100 100 3.1-3.4 3.6=100 HB2 ASN 106 - H PHE 96 far 0 63 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1253 from nnoeabs.peaks (7.27, 7.39, 117.52 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + H PHE 96 OK 99 100 100 99 2.4-2.9 4560/2.9=55, 4.5=52...(12) QE PHE 96 + H PHE 96 OK 69 76 100 90 3.9-4.2 ~4560=29, 7478/7631=24...(13) Violated in 0 structures by 0.00 A. Peak 1254 from nnoeabs.peaks (9.21, 9.21, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 97 + H ASP 97 OK 100 100 - 100 Peak 1255 from nnoeabs.peaks (4.84, 9.21, 119.92 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + H ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1256 from nnoeabs.peaks (2.79, 9.21, 119.92 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.94: * HB2 ASP 97 + H ASP 97 OK 94 100 100 94 2.6-3.7 1.8/1257=71, 3.9=61...(6) HB2 ASN 108 - H ASP 97 far 0 100 0 - 8.8-10.6 Violated in 8 structures by 0.03 A. Peak 1257 from nnoeabs.peaks (2.60, 9.21, 119.92 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 97 + H ASP 97 OK 96 100 100 96 2.2-2.9 1.8/1256=70, 3.9=60...(8) Violated in 0 structures by 0.00 A. Peak 1258 from nnoeabs.peaks (9.21, 9.21, 128.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 98 + H ALA 98 OK 100 100 - 100 Peak 1259 from nnoeabs.peaks (4.13, 9.21, 128.57 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 98 + H ALA 98 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 113 - H ALA 98 far 0 90 0 - 9.6-11.2 HB3 SER 78 - H ALA 98 far 0 97 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1260 from nnoeabs.peaks (1.42, 9.21, 128.57 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 98 + H ALA 98 OK 100 100 100 100 2.0-2.2 2.9=100 HB3 LEU 101 - H ALA 98 far 0 90 0 - 5.1-7.2 HB VAL 110 - H ALA 98 far 0 60 0 - 9.6-11.0 HB2 LEU 51 - H ALA 98 far 0 100 0 - 9.8-10.9 HB3 LEU 45 - H ALA 98 far 0 65 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1261 from nnoeabs.peaks (8.79, 8.79, 113.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + H ASN 99 OK 100 100 - 100 Peak 1262 from nnoeabs.peaks (4.56, 8.79, 113.48 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + H ASN 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1263 from nnoeabs.peaks (2.84, 8.79, 113.48 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 99 + H ASN 99 OK 97 100 100 97 2.1-2.8 4620=65, 1.8/1264=61...(9) HB2 CYS 76 - H ASN 99 far 0 78 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1264 from nnoeabs.peaks (2.72, 8.79, 113.48 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 99 + H ASN 99 OK 99 100 100 99 3.3-3.6 4626=80, 1.8/1263=78...(8) HB3 ASN 106 - H ASN 99 far 0 100 0 - 7.6-8.8 Violated in 10 structures by 0.07 A. Peak 1265 from nnoeabs.peaks (7.83, 8.79, 113.48 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + H ASN 99 OK 100 100 100 100 2.2-4.1 671=93, 3.5/1263=72...(7) HD21 ASN 106 - H ASN 99 far 0 89 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1266 from nnoeabs.peaks (6.76, 8.79, 113.48 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 99 + H ASN 99 OK 100 100 100 100 2.9-4.6 677=91, 1.7/1265=87...(7) HE21 GLN 42 - H ASN 99 far 0 100 0 - 9.0-10.8 H VAL 110 - H ASN 99 far 0 65 0 - 9.2-10.4 Violated in 6 structures by 0.01 A. Peak 1267 from nnoeabs.peaks (8.22, 8.22, 121.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 100 + H ASP 100 OK 100 100 - 100 H MET 11 + H MET 11 OK 86 86 - 100 Peak 1268 from nnoeabs.peaks (4.35, 8.22, 121.30 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 100 + H ASP 100 OK 100 100 100 100 2.8-2.9 2.9=100 HA MET 11 + H MET 11 OK 83 83 100 100 2.3-2.9 2.9=100 HA GLN 105 - H ASP 100 far 0 63 0 - 6.7-7.4 HA SER 35 - H MET 11 far 0 62 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 1269 from nnoeabs.peaks (2.89, 8.22, 121.30 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 100 + H ASP 100 OK 100 100 100 100 3.5-3.6 3.8=100 HB3 ASN 12 - H MET 11 lone 0 90 40 1 4.4-7.0 HB2 ASN 106 - H ASP 100 far 0 99 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 1270 from nnoeabs.peaks (3.12, 8.22, 121.30 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 100 + H ASP 100 OK 100 100 100 100 2.2-2.7 3.8=100 HD3 ARG 81 - H ASP 100 far 0 93 0 - 7.2-13.3 HB2 PHE 107 - H ASP 100 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1271 from nnoeabs.peaks (6.97, 6.97, 115.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 101 + H LEU 101 OK 100 100 - 100 Peak 1272 from nnoeabs.peaks (4.49, 6.97, 115.79 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + H LEU 101 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1273 from nnoeabs.peaks (2.10, 6.97, 115.79 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + H LEU 101 OK 100 100 100 100 2.2-3.0 4.0=72, 3.1/1276=48...(16) HB2 GLN 105 - H LEU 101 far 0 76 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 1274 from nnoeabs.peaks (1.44, 6.97, 115.79 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 101 + H LEU 101 OK 100 100 100 100 2.2-3.2 1.8/1273=72, 4.0=70...(16) QB ALA 98 + H LEU 101 OK 87 90 100 97 4.3-4.9 2.1/1729=47, 7566=43...(14) HB3 LEU 45 - H LEU 101 far 0 97 0 - 7.4-8.9 HD2 LYS 46 - H LEU 101 far 0 85 0 - 8.0-10.6 HB2 LEU 51 - H LEU 101 far 0 85 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1275 from nnoeabs.peaks (1.62, 6.97, 115.79 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + H LEU 101 OK 100 100 100 100 3.9-4.4 2.1/1276=84, 2.1/1277=83...(13) HB3 GLN 42 - H LEU 101 far 0 89 0 - 6.5-10.3 HG LEU 51 - H LEU 101 far 0 92 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1276 from nnoeabs.peaks (0.99, 6.97, 115.79 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + H LEU 101 OK 100 100 100 100 4.1-4.3 4673/3.0=74, 2.1/1277=70...(17) QG2 THR 95 - H LEU 101 far 0 97 0 - 9.0-9.9 Violated in 20 structures by 0.25 A. Peak 1277 from nnoeabs.peaks (1.03, 6.97, 115.79 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + H LEU 101 OK 100 100 100 100 4.1-4.4 2.1/1276=72, 3.1/1273=64...(17) Violated in 20 structures by 0.25 A. Peak 1278 from nnoeabs.peaks (8.48, 8.48, 119.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + H TYR 102 OK 100 100 - 100 Peak 1279 from nnoeabs.peaks (4.05, 8.48, 119.10 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + H TYR 102 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1280 from nnoeabs.peaks (3.04, 8.48, 119.10 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 102 + H TYR 102 OK 100 100 100 100 2.3-2.7 1.8/1281=73, 4.0=72...(10) HE2 LYS 109 - H TYR 102 far 0 92 0 - 8.0-11.6 HE3 LYS 109 - H TYR 102 far 0 92 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 1281 from nnoeabs.peaks (3.00, 8.48, 119.10 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 102 + H TYR 102 OK 100 100 100 100 2.4-2.8 1.8/1280=73, 4.0=72...(12) HA VAL 110 - H TYR 102 far 0 92 0 - 7.7-8.8 HE2 LYS 109 - H TYR 102 far 0 63 0 - 8.0-11.6 HE3 LYS 109 - H TYR 102 far 0 63 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 1283 from nnoeabs.peaks (7.22, 8.48, 119.10 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 102 + H TYR 102 OK 100 100 100 100 4.0-4.2 4737=100, 2.5/1281=77...(16) QE PHE 96 + H TYR 102 OK 71 78 100 90 4.3-5.1 4704/1504=43...(9) Violated in 0 structures by 0.00 A. Peak 1284 from nnoeabs.peaks (7.89, 7.89, 110.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H GLN 103 OK 100 100 - 100 Peak 1285 from nnoeabs.peaks (4.27, 7.89, 110.72 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 103 + H GLN 103 OK 100 100 100 100 2.9-2.9 2.9=100 HA3 GLY 48 - H GLN 103 far 0 63 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1286 from nnoeabs.peaks (2.37, 7.89, 110.72 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + H GLN 103 OK 100 100 100 100 2.5-3.7 4.0=83, 1.8/1287=83...(12) Violated in 0 structures by 0.00 A. Peak 1287 from nnoeabs.peaks (1.98, 7.89, 110.72 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLN 103 + H GLN 103 OK 99 100 100 99 2.7-3.7 4.0=63, 1.8/1286=63...(11) HB2 LYS 46 - H GLN 103 far 0 92 0 - 6.3-8.5 Violated in 16 structures by 0.13 A. Peak 1288 from nnoeabs.peaks (2.64, 7.89, 110.72 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + H GLN 103 OK 100 100 100 100 2.3-3.9 4740=91, 1.8/1289=73...(10) HE2 LYS 46 - H GLN 103 far 0 96 0 - 5.6-8.9 Violated in 1 structures by 0.01 A. Peak 1289 from nnoeabs.peaks (2.52, 7.89, 110.72 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + H GLN 103 OK 100 100 100 100 2.3-2.8 4748=89, 1.8/1288=74...(12) HE3 LYS 46 - H GLN 103 far 4 83 5 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 1292 from nnoeabs.peaks (7.47, 7.47, 107.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + H GLY 104 OK 100 100 - 100 Peak 1293 from nnoeabs.peaks (3.71, 7.47, 107.96 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + H GLY 104 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1294 from nnoeabs.peaks (3.86, 7.47, 107.96 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 104 + H GLY 104 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 77 - H GLY 104 far 0 87 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1295 from nnoeabs.peaks (8.09, 8.09, 117.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 1296 from nnoeabs.peaks (4.38, 8.09, 117.34 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.9 2.9=100 HA ASP 100 + H GLN 105 OK 53 63 100 84 2.1-3.0 7689=36, 7695/1298=27...(11) Violated in 0 structures by 0.00 A. Peak 1297 from nnoeabs.peaks (2.08, 8.09, 117.34 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 105 + H GLN 105 OK 100 100 100 100 3.3-3.7 4770=88, 1.8/1298=82...(13) HB2 LEU 101 - H GLN 105 far 0 76 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 1298 from nnoeabs.peaks (1.82, 8.09, 117.34 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 105 + H GLN 105 OK 99 100 100 99 2.1-2.5 4778=79, 1.8/1297=62...(13) Violated in 0 structures by 0.00 A. Peak 1299 from nnoeabs.peaks (2.28, 8.09, 117.34 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + H GLN 105 OK 97 100 100 97 2.2-4.4 3.0/1298=51, 3.0/1297=45...(12) HG3 GLN 105 + H GLN 105 OK 97 100 100 97 2.7-3.6 3.0/1298=51, 3.0/1297=45...(12) Violated in 1 structures by 0.01 A. Peak 1300 from nnoeabs.peaks (2.28, 8.09, 117.34 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + H GLN 105 OK 97 100 100 97 2.7-3.6 3.0/1298=51, 3.0/1297=45...(12) HG2 GLN 105 + H GLN 105 OK 97 100 100 97 2.2-4.4 3.0/1298=51, 3.0/1297=45...(12) Violated in 1 structures by 0.01 A. Peak 1303 from nnoeabs.peaks (8.63, 8.63, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H ASN 106 OK 100 100 - 100 Peak 1304 from nnoeabs.peaks (4.65, 8.63, 115.99 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + H ASN 106 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1305 from nnoeabs.peaks (2.90, 8.63, 115.99 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + H ASN 106 OK 99 100 100 99 2.6-3.8 3.9=95, 4.5/1509=39...(9) HB2 ASP 100 + H ASN 106 OK 92 99 100 94 2.1-3.4 3.0/7690=53, 1.8/7786=29...(10) HB3 PHE 96 - H ASN 106 far 0 63 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 1306 from nnoeabs.peaks (2.72, 8.63, 115.99 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + H ASN 106 OK 100 100 100 100 2.8-3.6 3.9=100 HB3 ASN 99 - H ASN 106 far 0 100 0 - 6.1-7.3 HB3 ASN 108 - H ASN 106 far 0 100 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 1309 from nnoeabs.peaks (8.95, 8.95, 121.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + H PHE 107 OK 100 100 - 100 Peak 1310 from nnoeabs.peaks (4.01, 8.95, 121.79 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 107 + H PHE 107 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from nnoeabs.peaks (3.11, 8.95, 121.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + H PHE 107 OK 100 100 100 100 2.5-2.7 4827=98, 1.8/1312=73...(8) HB3 ASP 100 - H PHE 107 far 0 100 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 1312 from nnoeabs.peaks (2.84, 8.95, 121.79 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + H PHE 107 OK 100 100 100 100 2.4-2.7 4834=99, 1.8/1311=74...(7) HB2 ASN 99 - H PHE 107 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 1315 from nnoeabs.peaks (7.19, 8.95, 121.79 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + H PHE 107 OK 100 100 100 100 4.2-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 1316 from nnoeabs.peaks (8.84, 8.84, 116.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H ASN 108 OK 100 100 - 100 Peak 1317 from nnoeabs.peaks (4.14, 8.84, 116.35 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + H ASN 108 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 113 - H ASN 108 far 0 97 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1318 from nnoeabs.peaks (2.79, 8.84, 116.35 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 108 + H ASN 108 OK 97 100 100 97 2.2-2.8 4868=74, 1.8/1319=70...(5) HB2 ASP 97 - H ASN 108 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1319 from nnoeabs.peaks (2.73, 8.84, 116.35 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: * HB3 ASN 108 + H ASN 108 OK 96 100 100 96 2.5-3.6 1.8/1318=73, 4.0=62...(6) HB3 ASN 106 - H ASN 108 poor 20 100 20 - 3.7-5.3 Violated in 15 structures by 0.10 A. Peak 1320 from nnoeabs.peaks (7.65, 8.84, 116.35 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + H ASN 108 OK 100 100 100 100 1.9-4.8 695=90, 3.5/1318=84...(5) Violated in 0 structures by 0.00 A. Peak 1321 from nnoeabs.peaks (6.97, 8.84, 116.35 ppm; 4.94 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + H ASN 108 OK 100 100 100 100 1.9-5.8 3.5/1318=84, 3.5/1319=84...(7) QE PHE 107 + H ASN 108 OK 89 93 100 96 5.9-6.4 4.4/540=61, 4.4/539=58...(6) H LEU 101 - H ASN 108 far 0 100 0 - 8.1-8.8 Violated in 5 structures by 0.05 A. Peak 1322 from nnoeabs.peaks (7.48, 7.48, 119.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + H LYS 109 OK 100 100 - 100 Peak 1323 from nnoeabs.peaks (4.05, 7.48, 119.90 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + H LYS 109 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 112 - H LYS 109 far 0 99 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 1324 from nnoeabs.peaks (1.94, 7.48, 119.90 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + H LYS 109 OK 100 100 100 100 3.6-3.6 4890=84, 1.8/1325=75...(15) HB2 GLU 38 - H LYS 109 far 0 100 0 - 8.9-11.5 Violated in 20 structures by 0.25 A. Peak 1325 from nnoeabs.peaks (1.86, 7.48, 119.90 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + H LYS 109 OK 100 100 100 100 2.6-2.8 4900=73, 1.8/1324=65...(17) Violated in 0 structures by 0.00 A. Peak 1326 from nnoeabs.peaks (1.48, 7.48, 119.90 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + H LYS 109 OK 100 100 100 100 1.9-2.9 4910=88, 1.8/1327=79...(16) QB ALA 14 - H LYS 109 far 0 92 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1327 from nnoeabs.peaks (1.55, 7.48, 119.90 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + H LYS 109 OK 100 100 100 100 2.1-3.7 4920=77, 1.8/1326=67...(21) Violated in 1 structures by 0.01 A. Peak 1328 from nnoeabs.peaks (1.76, 7.48, 119.90 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 109 + H LYS 109 OK 100 100 100 100 2.1-4.7 3.0/1327=68, 3.0/1326=64...(22) HD3 LYS 109 + H LYS 109 OK 100 100 100 100 2.9-4.7 3.0/1327=68, 3.0/1326=64...(23) HG2 GLN 42 - H LYS 109 far 0 100 0 - 6.9-10.0 HB2 LEU 45 - H LYS 109 far 0 98 0 - 9.8-11.1 Violated in 10 structures by 0.02 A. Peak 1329 from nnoeabs.peaks (1.77, 7.48, 119.90 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + H LYS 109 OK 100 100 100 100 2.9-4.7 3.0/1327=68, 3.0/1326=64...(23) HD2 LYS 109 + H LYS 109 OK 100 100 100 100 2.1-4.7 3.0/1327=68, 3.0/1326=64...(22) HG2 GLN 42 - H LYS 109 far 0 99 0 - 6.9-10.0 HB2 LEU 45 - H LYS 109 far 0 96 0 - 9.8-11.1 Violated in 10 structures by 0.02 A. Peak 1330 from nnoeabs.peaks (3.02, 7.48, 119.90 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 109 + H LYS 109 OK 100 100 100 100 4.2-5.9 3.5/1327=73, 3.5/1326=70...(17) HE3 LYS 109 + H LYS 109 OK 100 100 100 100 4.3-5.4 3.5/1327=73, 3.5/1326=70...(17) Violated in 11 structures by 0.03 A. Peak 1331 from nnoeabs.peaks (3.02, 7.48, 119.90 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 109 + H LYS 109 OK 100 100 100 100 4.2-5.9 3.5/1327=73, 3.5/1326=70...(17) * HE3 LYS 109 + H LYS 109 OK 100 100 100 100 4.3-5.4 3.5/1327=73, 3.5/1326=70...(17) Violated in 11 structures by 0.03 A. Peak 1332 from nnoeabs.peaks (6.79, 6.79, 121.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 110 + H VAL 110 OK 100 100 - 100 Peak 1333 from nnoeabs.peaks (2.98, 6.79, 121.06 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H VAL 110 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1334 from nnoeabs.peaks (1.39, 6.79, 121.06 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 110 + H VAL 110 OK 99 100 100 99 2.4-2.6 4975=74, 2.1/1336=70...(10) HB2 LEU 111 - H VAL 110 far 0 100 0 - 4.8-5.4 QB ALA 98 - H VAL 110 far 0 60 0 - 8.6-9.8 HB2 LEU 51 - H VAL 110 far 0 68 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1335 from nnoeabs.peaks (0.14, 6.79, 121.06 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + H VAL 110 OK 100 100 100 100 3.7-3.8 4.0=96, 2.1/1336=89...(12) QD2 LEU 51 - H VAL 110 far 0 83 0 - 6.2-7.9 QD2 LEU 84 - H VAL 110 far 0 100 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1336 from nnoeabs.peaks (0.01, 6.79, 121.06 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 110 + H VAL 110 OK 99 100 100 99 2.0-2.5 4985=58, 2.1/1334=58...(9) Violated in 0 structures by 0.00 A. Peak 1337 from nnoeabs.peaks (7.70, 7.70, 118.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H LEU 111 OK 100 100 - 100 Peak 1338 from nnoeabs.peaks (3.61, 7.70, 118.61 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 111 + H LEU 111 OK 100 100 100 100 2.7-2.8 2.9=100 HA VAL 115 - H LEU 111 far 0 97 0 - 8.5-9.0 HA2 GLY 39 - H LEU 111 far 0 100 0 - 8.8-10.9 HA LYS 46 - H LEU 111 far 0 57 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1339 from nnoeabs.peaks (1.39, 7.70, 118.61 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + H LEU 111 OK 99 100 100 99 2.9-3.2 4997=79, 1.8/1340=70...(15) HB VAL 110 + H LEU 111 OK 99 100 100 99 2.1-2.4 5877=72, 2.1/5878=53...(11) Violated in 0 structures by 0.00 A. Peak 1340 from nnoeabs.peaks (1.21, 7.70, 118.61 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + H LEU 111 OK 100 100 100 100 2.1-2.2 5004=85, 1.8/4997=64...(17) QG2 VAL 18 - H LEU 111 far 0 99 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 1341 from nnoeabs.peaks (0.75, 7.70, 118.61 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 111 + H LEU 111 OK 100 100 100 100 4.2-4.6 3.0/1340=76, 2.1/1342=75...(17) QD2 LEU 111 + H LEU 111 OK 87 87 100 100 4.0-4.4 2.1/1342=75, 3.1/1340=73...(16) QD1 LEU 114 + H LEU 111 OK 63 65 100 97 3.9-4.8 7875/5878=42, ~7945=37...(15) QD1 LEU 84 - H LEU 111 far 0 100 0 - 8.8-9.5 QD2 LEU 93 - H LEU 111 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1342 from nnoeabs.peaks (0.80, 7.70, 118.61 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + H LEU 111 OK 100 100 100 100 3.0-3.9 5018=84, 5019/2.9=74...(17) Violated in 0 structures by 0.00 A. Peak 1343 from nnoeabs.peaks (0.73, 7.70, 118.61 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 111 + H LEU 111 OK 100 100 100 100 4.0-4.4 2.1/1342=78, 4.7=77...(16) QD1 LEU 114 + H LEU 111 OK 97 98 100 99 3.9-4.8 7875/5878=66, ~7945=39...(16) HG LEU 111 + H LEU 111 OK 87 87 100 100 4.2-4.6 3.0/1340=78, 2.1/1342=77...(17) QD2 LEU 54 - H LEU 111 far 0 68 0 - 7.8-8.7 QD1 LEU 84 - H LEU 111 far 0 92 0 - 8.8-9.5 QD2 LEU 93 - H LEU 111 far 0 78 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1344 from nnoeabs.peaks (8.03, 8.03, 112.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 112 + H SER 112 OK 100 100 - 100 Peak 1345 from nnoeabs.peaks (4.06, 8.03, 112.26 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 112 + H SER 112 OK 100 100 100 100 2.7-2.8 3.0=100 HA LYS 109 + H SER 112 OK 79 99 100 79 3.8-4.4 6205=29, 6210/572=27...(6) Violated in 0 structures by 0.00 A. Peak 1346 from nnoeabs.peaks (3.89, 8.03, 112.26 ppm; 2.91 A): 2 out of 4 assignments used, quality = 0.98: HB3 SER 112 + H SER 112 OK 85 100 100 85 2.1-3.6 3.9=41, 1.8/5036=29...(12) * HB2 SER 112 + H SER 112 OK 85 100 100 85 2.2-3.5 3.9=41, 1.8/5040=29...(11) HB2 SER 13 - H SER 112 far 0 78 0 - 5.1-7.3 HB THR 95 - H SER 112 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1347 from nnoeabs.peaks (3.89, 8.03, 112.26 ppm; 2.91 A): 2 out of 4 assignments used, quality = 0.98: * HB3 SER 112 + H SER 112 OK 85 100 100 85 2.1-3.6 3.9=41, 1.8/5036=29...(12) HB2 SER 112 + H SER 112 OK 85 100 100 85 2.2-3.5 3.9=41, 1.8/5040=29...(11) HB2 SER 13 - H SER 112 far 0 83 0 - 5.1-7.3 HB THR 95 - H SER 112 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1348 from nnoeabs.peaks (7.58, 7.58, 117.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 113 + H SER 113 OK 100 100 - 100 H CYS 76 + H CYS 76 OK 80 80 - 100 Peak 1349 from nnoeabs.peaks (4.44, 7.58, 117.75 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + H SER 113 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1350 from nnoeabs.peaks (4.15, 7.58, 117.75 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.98: * HB2 SER 113 + H SER 113 OK 98 100 100 98 2.1-3.0 1.8/1351=73, 5048=71...(13) HB3 SER 72 - H CYS 76 poor 11 81 45 30 3.9-6.0 7307/1478=11...(5) HB3 SER 78 - H CYS 76 far 0 57 0 - 5.0-6.9 HA ASN 108 - H SER 113 far 0 97 0 - 6.1-6.8 HA SER 78 - H CYS 76 far 0 80 0 - 6.5-6.9 HA ALA 98 - H CYS 76 far 0 78 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1351 from nnoeabs.peaks (4.30, 7.58, 117.75 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.96: * HB3 SER 113 + H SER 113 OK 96 100 100 96 2.2-3.5 5052=62, 1.8/1350=60...(12) HA LEU 114 - H SER 113 far 0 100 0 - 5.1-5.5 HB2 SER 78 - H CYS 76 far 0 92 0 - 5.4-6.1 HA GLU 94 - H SER 113 far 0 63 0 - 8.1-9.8 Violated in 9 structures by 0.06 A. Peak 1352 from nnoeabs.peaks (7.97, 7.97, 121.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 114 + H LEU 114 OK 100 100 - 100 H ALA 89 + H ALA 89 OK 78 78 - 100 Peak 1353 from nnoeabs.peaks (4.29, 7.97, 121.40 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 114 + H LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 113 + H LEU 114 OK 97 100 100 97 2.4-3.9 1.8/578=56, 1351/1516=52...(14) HA GLU 94 - H ALA 89 far 0 60 0 - 7.8-9.1 HA GLU 94 - H LEU 114 far 0 73 0 - 9.6-11.3 HB3 SER 113 - H ALA 89 far 0 89 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1354 from nnoeabs.peaks (2.08, 7.97, 121.40 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 114 + H LEU 114 OK 100 100 100 100 2.7-3.6 1.8/1355=71, 4.0=61...(18) HG LEU 21 - H LEU 114 far 0 100 0 - 7.7-9.0 HB2 LEU 101 - H LEU 114 far 0 87 0 - 8.1-10.3 HG2 GLU 64 - H ALA 89 far 0 85 0 - 8.7-14.1 HB3 GLU 38 - H LEU 114 far 0 78 0 - 9.9-12.6 HB2 GLN 16 - H LEU 114 far 0 100 0 - 9.9-12.2 HB3 ARG 81 - H ALA 89 far 0 46 0 - 10.0-11.9 Violated in 1 structures by 0.01 A. Peak 1355 from nnoeabs.peaks (1.50, 7.97, 121.40 ppm; 3.42 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 114 + H LEU 114 OK 100 100 100 100 2.7-3.6 1.8/1354=72, 4.0=61...(14) HG2 ARG 85 - H ALA 89 far 4 90 5 - 4.4-8.1 HG2 ARG 92 - H ALA 89 far 0 85 0 - 4.9-8.1 HG LEU 91 - H ALA 89 far 0 84 0 - 5.0-7.8 HG3 ARG 92 - H ALA 89 far 0 87 0 - 5.1-8.1 HG LEU 93 - H ALA 89 far 0 87 0 - 6.4-8.5 HG LEU 93 - H LEU 114 far 0 99 0 - 7.9-10.5 HG2 LYS 109 - H LEU 114 far 0 83 0 - 9.4-10.0 HG LEU 91 - H LEU 114 far 0 97 0 - 9.7-10.9 Violated in 19 structures by 0.15 A. Peak 1356 from nnoeabs.peaks (1.98, 7.97, 121.40 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 114 + H LEU 114 OK 100 100 100 100 1.9-2.2 5077=65, 2.1/1357=54...(20) HB2 LEU 41 - H LEU 114 far 0 100 0 - 7.0-8.8 HG LEU 45 - H LEU 114 far 0 99 0 - 7.7-10.1 HB2 GLU 94 - H LEU 114 far 0 87 0 - 7.8-10.9 HB2 LEU 55 - H ALA 89 far 0 67 0 - 8.5-10.1 HB3 GLU 94 - H LEU 114 far 0 68 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1357 from nnoeabs.peaks (0.85, 7.97, 121.40 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 114 + H LEU 114 OK 100 100 100 100 2.2-3.0 5084=83, 2.1/1356=76...(16) QD1 LEU 93 - H LEU 114 far 11 76 15 - 5.0-6.9 QD1 LEU 59 - H ALA 89 far 8 85 10 - 4.8-7.8 QD2 LEU 55 - H ALA 89 far 0 89 0 - 5.5-7.3 QG1 VAL 115 - H LEU 114 far 0 78 0 - 5.7-6.1 QD1 LEU 93 - H ALA 89 far 0 62 0 - 6.7-7.8 QD2 LEU 55 - H LEU 114 far 0 100 0 - 9.1-11.5 QD1 LEU 59 - H LEU 114 far 0 97 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 1358 from nnoeabs.peaks (0.72, 7.97, 121.40 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 114 + H LEU 114 OK 100 100 100 100 3.6-3.7 2.1/1356=77, 2.1/1357=69...(19) QD2 LEU 54 - H LEU 114 poor 18 89 20 - 4.5-6.0 HG LEU 111 - H LEU 114 far 7 65 10 - 5.1-5.8 QD2 LEU 111 - H LEU 114 far 5 98 5 - 4.9-6.6 QD1 LEU 91 - H ALA 89 far 0 69 0 - 5.9-6.9 QD1 LEU 91 - H LEU 114 far 0 83 0 - 6.7-11.0 QD1 LEU 84 - H ALA 89 far 0 60 0 - 8.2-9.1 QD1 LEU 84 - H LEU 114 far 0 73 0 - 8.4-9.4 Violated in 20 structures by 0.06 A. Peak 1359 from nnoeabs.peaks (8.37, 8.37, 121.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H VAL 115 OK 100 100 - 100 Peak 1360 from nnoeabs.peaks (3.62, 8.37, 121.97 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 115 + H VAL 115 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 111 + H VAL 115 OK 96 97 100 99 3.8-4.6 6219/1517=42...(14) Violated in 0 structures by 0.00 A. Peak 1361 from nnoeabs.peaks (2.14, 8.37, 121.97 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + H VAL 115 OK 100 100 100 100 2.6-2.8 5103=84, 2.1/5113=70...(10) Violated in 0 structures by 0.00 A. Peak 1362 from nnoeabs.peaks (0.83, 8.37, 121.97 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 115 + H VAL 115 OK 100 100 100 100 3.7-3.8 2.1/5113=78, 5108=75...(15) QD2 LEU 114 + H VAL 115 OK 77 78 100 99 4.3-4.5 3.1/582=51, 2.1/584=45...(16) QD1 LEU 93 - H VAL 115 far 0 100 0 - 5.5-6.4 HB2 ASN 118 - H VAL 115 far 0 99 0 - 6.0-7.6 QD2 LEU 91 - H VAL 115 far 0 93 0 - 9.2-10.0 QD1 LEU 59 - H VAL 115 far 0 96 0 - 9.2-13.2 QD2 LEU 55 - H VAL 115 far 0 87 0 - 9.9-12.7 Violated in 20 structures by 0.07 A. Peak 1363 from nnoeabs.peaks (0.92, 8.37, 121.97 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + H VAL 115 OK 100 100 100 100 1.9-2.1 5113=100, 2.1/1361=60...(19) QD1 LEU 41 - H VAL 115 far 0 99 0 - 5.3-8.5 QD1 LEU 117 - H VAL 115 far 0 92 0 - 6.1-7.2 QD2 LEU 27 - H VAL 115 far 0 100 0 - 9.3-11.5 QD1 LEU 55 - H VAL 115 far 0 97 0 - 9.5-11.1 QD1 LEU 27 - H VAL 115 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1364 from nnoeabs.peaks (8.02, 8.02, 118.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 116 + H THR 116 OK 100 100 - 100 H THR 17 + H THR 17 OK 46 46 - 100 Peak 1365 from nnoeabs.peaks (3.83, 8.02, 118.37 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 116 + H THR 116 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 15 + H THR 17 OK 42 53 100 79 4.1-5.0 5956/4.7=26, 3.0/1533=25...(8) HA THR 19 - H THR 17 far 0 64 0 - 7.1-7.5 HA LYS 119 - H THR 116 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1366 from nnoeabs.peaks (4.37, 8.02, 118.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.99: * HB THR 116 + H THR 116 OK 99 100 100 99 2.5-2.8 5122=81, 2.1/5126=54...(11) HA MET 11 - H THR 17 far 0 71 0 - 8.0-10.9 HA LEU 93 - H THR 116 far 0 97 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 1367 from nnoeabs.peaks (1.27, 8.02, 118.37 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 116 + H THR 116 OK 100 100 100 100 3.7-3.8 5126=100, 2.1/1366=82...(7) QG2 THR 19 + H THR 17 OK 29 65 65 69 4.7-7.2 6378/3.6=44, 2014=23...(4) HG LEU 54 - H THR 116 far 0 95 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1368 from nnoeabs.peaks (8.66, 8.66, 122.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 117 + H LEU 117 OK 100 100 - 100 Peak 1369 from nnoeabs.peaks (3.99, 8.66, 122.46 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H LEU 117 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1370 from nnoeabs.peaks (1.77, 8.66, 122.46 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + H LEU 117 OK 99 100 100 99 2.4-3.4 1.8/1371=64, 4.0=57...(19) HG LEU 117 + H LEU 117 OK 94 97 100 97 4.2-4.6 3.0/1371=48, 5151=40...(14) Violated in 0 structures by 0.00 A. Peak 1371 from nnoeabs.peaks (2.23, 8.66, 122.46 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 117 + H LEU 117 OK 99 100 100 99 2.1-2.6 4.0=72, 599/1520=41...(18) HG2 GLU 94 - H LEU 117 far 0 99 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 1372 from nnoeabs.peaks (1.76, 8.66, 122.46 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + H LEU 117 OK 97 100 100 97 4.2-4.6 3.0/1371=48, 5151=41...(16) HB2 LEU 117 + H LEU 117 OK 95 97 100 99 2.4-3.4 1.8/1371=64, 4.0=57...(18) HB2 LEU 91 - H LEU 117 far 0 63 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 1373 from nnoeabs.peaks (0.91, 8.66, 122.46 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 117 + H LEU 117 OK 100 100 100 100 3.2-4.2 5159/3.0=76, 4.6=67...(15) QG2 VAL 115 + H LEU 117 OK 85 92 100 92 4.8-5.3 4.3/592=47, 5113/1772=40...(11) QD2 LEU 59 - H LEU 117 far 0 65 0 - 6.5-11.0 QD1 LEU 55 - H LEU 117 far 0 68 0 - 6.9-9.3 QD2 LEU 41 - H LEU 117 far 0 83 0 - 8.1-10.9 QD1 ILE 124 - H LEU 117 far 0 78 0 - 8.2-9.3 QD1 LEU 41 - H LEU 117 far 0 76 0 - 8.2-10.9 QD1 LEU 126 - H LEU 117 far 0 100 0 - 8.3-12.6 Violated in 1 structures by 0.00 A. Peak 1374 from nnoeabs.peaks (1.13, 8.66, 122.46 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 117 + H LEU 117 OK 100 100 100 100 2.7-4.2 4.6=63, 3.1/1371=62...(21) QG2 VAL 120 + H LEU 117 OK 95 96 100 100 3.8-4.5 8060/3.0=69, 7986/595=54...(22) HB3 LEU 54 - H LEU 117 far 0 81 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1375 from nnoeabs.peaks (7.74, 7.74, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 118 + H ASN 118 OK 100 100 - 100 Peak 1376 from nnoeabs.peaks (3.55, 7.74, 118.75 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 118 + H ASN 118 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 51 - H ASN 118 far 0 97 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1377 from nnoeabs.peaks (0.82, 7.74, 118.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.96: * HB2 ASN 118 + H ASN 118 OK 96 100 100 96 2.2-3.4 1.8/1378=67, 5178=58...(11) QG1 VAL 115 - H ASN 118 far 15 99 15 - 4.5-5.4 QD1 LEU 93 - H ASN 118 far 0 99 0 - 5.1-6.2 QD2 LEU 91 - H ASN 118 far 0 99 0 - 6.0-7.2 QD1 LEU 59 - H ASN 118 far 0 83 0 - 6.4-9.7 QD2 LEU 55 - H ASN 118 far 0 68 0 - 7.7-10.7 QD1 LEU 111 - H ASN 118 far 0 71 0 - 7.8-9.8 Violated in 1 structures by 0.01 A. Peak 1378 from nnoeabs.peaks (2.35, 7.74, 118.75 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 118 + H ASN 118 OK 98 100 100 98 2.1-3.6 1.8/1377=73, 5184=69...(6) HB2 LEU 54 - H ASN 118 far 0 78 0 - 8.4-9.5 Violated in 1 structures by 0.01 A. Peak 1379 from nnoeabs.peaks (5.53, 7.74, 118.75 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 118 + H ASN 118 OK 99 100 100 99 2.0-4.9 3.5/1377=84, 3.5/1378=82, 5.6=64 Violated in 2 structures by 0.01 A. Peak 1381 from nnoeabs.peaks (7.60, 7.60, 118.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H LYS 119 OK 100 100 - 100 Peak 1382 from nnoeabs.peaks (3.83, 7.60, 118.81 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 116 + H LYS 119 OK 96 100 100 96 3.1-3.6 6250=33, 5127/7981=29...(20) Violated in 0 structures by 0.00 A. Peak 1383 from nnoeabs.peaks (1.88, 7.60, 118.81 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + H LYS 119 OK 100 100 100 100 2.2-2.5 5200=77, 1.8/1384=66...(20) HB2 LEU 58 - H LYS 119 far 0 95 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 1384 from nnoeabs.peaks (1.94, 7.60, 118.81 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + H LYS 119 OK 100 100 100 100 3.5-3.6 5210=81, 1.8/1383=73...(18) HG LEU 58 - H LYS 119 far 0 97 0 - 5.7-9.4 Violated in 20 structures by 0.32 A. Peak 1385 from nnoeabs.peaks (1.46, 7.60, 118.81 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 119 + H LYS 119 OK 100 100 100 100 2.5-3.7 5220=68, 1.8/1386=64...(22) HG LEU 91 - H LYS 119 far 0 60 0 - 6.3-9.6 HB3 LEU 58 - H LYS 119 far 0 65 0 - 7.2-9.5 HB2 LEU 93 - H LYS 119 far 0 100 0 - 7.5-9.2 HG LEU 24 - H LYS 119 far 0 97 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 1386 from nnoeabs.peaks (1.32, 7.60, 118.81 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + H LYS 119 OK 100 100 100 100 2.3-4.1 1.8/1385=82, 5230=75...(19) QG2 THR 17 - H LYS 119 far 0 98 0 - 6.9-8.5 QG2 THR 23 - H LYS 119 far 0 100 0 - 9.4-11.2 Violated in 17 structures by 0.09 A. Peak 1387 from nnoeabs.peaks (1.60, 7.60, 118.81 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 119 + H LYS 119 OK 100 100 100 100 3.0-5.1 3.0/1385=73, 3.7/1383=68...(25) HD3 LYS 119 + H LYS 119 OK 100 100 100 100 2.8-5.3 3.0/1385=73, 3.7/1383=68...(25) HB2 LEU 126 - H LYS 119 far 0 99 0 - 8.1-13.3 HB3 LEU 126 - H LYS 119 far 0 99 0 - 8.6-14.3 HG LEU 126 - H LYS 119 far 0 100 0 - 8.7-12.8 HB2 LEU 59 - H LYS 119 far 0 63 0 - 9.6-12.6 Violated in 8 structures by 0.08 A. Peak 1388 from nnoeabs.peaks (1.60, 7.60, 118.81 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 119 + H LYS 119 OK 100 100 100 100 2.8-5.3 3.0/1385=73, 3.7/1383=68...(25) HD2 LYS 119 + H LYS 119 OK 100 100 100 100 3.0-5.1 3.0/1385=73, 3.7/1383=68...(25) HB2 LEU 126 - H LYS 119 far 0 100 0 - 8.1-13.3 HB3 LEU 126 - H LYS 119 far 0 99 0 - 8.6-14.3 HG LEU 126 - H LYS 119 far 0 100 0 - 8.7-12.8 HB2 LEU 59 - H LYS 119 far 0 65 0 - 9.6-12.6 Violated in 8 structures by 0.08 A. Peak 1391 from nnoeabs.peaks (8.65, 8.65, 114.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 120 + H VAL 120 OK 100 100 - 100 Peak 1392 from nnoeabs.peaks (4.08, 8.65, 114.21 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + H VAL 120 OK 100 100 100 100 2.7-2.8 3.0=100 HA SER 112 - H VAL 120 far 0 73 0 - 9.1-10.6 HA LEU 55 - H VAL 120 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1393 from nnoeabs.peaks (2.30, 8.65, 114.21 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 120 + H VAL 120 OK 100 100 100 100 3.6-3.6 5285=86, 2.1/1395=70...(13) HB2 CYS 87 - H VAL 120 far 0 60 0 - 7.5-8.6 HG3 GLU 94 - H VAL 120 far 0 60 0 - 8.5-13.3 Violated in 20 structures by 0.33 A. Peak 1394 from nnoeabs.peaks (1.03, 8.65, 114.21 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + H VAL 120 OK 100 100 100 100 1.9-2.2 5290=75, 2.1/1395=68...(24) QD1 LEU 58 - H VAL 120 far 0 60 0 - 5.5-8.1 Violated in 0 structures by 0.00 A. Peak 1395 from nnoeabs.peaks (1.12, 8.65, 114.21 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + H VAL 120 OK 100 100 100 100 2.0-2.4 2.1/1394=58, 2.1/1393=56...(24) QD2 LEU 117 - H VAL 120 far 0 96 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 1396 from nnoeabs.peaks (7.69, 7.69, 109.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + H THR 121 OK 100 100 - 100 Peak 1397 from nnoeabs.peaks (4.41, 7.69, 109.09 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 121 + H THR 121 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 93 - H THR 121 far 0 60 0 - 8.8-11.7 HA SER 113 - H THR 121 far 0 60 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1398 from nnoeabs.peaks (4.56, 7.69, 109.09 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + H THR 121 OK 100 100 100 100 3.6-3.6 4.0=95, 2.1/5308=85...(9) Violated in 0 structures by 0.00 A. Peak 1399 from nnoeabs.peaks (1.38, 7.69, 109.09 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 121 + H THR 121 OK 100 100 100 100 1.7-2.4 5308=100, 627/624=65...(14) HG LEU 59 - H THR 121 far 0 71 0 - 6.1-7.8 HB3 LEU 93 - H THR 121 far 0 99 0 - 6.4-9.5 HB3 LEU 59 - H THR 121 far 0 60 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1400 from nnoeabs.peaks (7.65, 7.65, 125.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H ALA 122 OK 100 100 - 100 Peak 1401 from nnoeabs.peaks (4.27, 7.65, 125.52 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 122 + H ALA 122 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 58 - H ALA 122 far 0 87 0 - 7.2-10.3 HA LEU 114 - H ALA 122 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1402 from nnoeabs.peaks (1.41, 7.65, 125.52 ppm; 2.66 A): 1 out of 3 assignments used, quality = 0.94: * QB ALA 122 + H ALA 122 OK 94 100 100 94 2.0-2.2 5317=85, 630/1525=29...(7) HG LEU 59 - H ALA 122 far 0 97 0 - 7.1-9.5 HB3 LEU 91 - H ALA 122 far 0 90 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 1405 from nnoeabs.peaks (8.16, 8.16, 117.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ASP 123 OK 100 100 - 100 Peak 1406 from nnoeabs.peaks (4.63, 8.16, 117.45 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + H ASP 123 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1407 from nnoeabs.peaks (2.75, 8.16, 117.45 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + H ASP 123 OK 100 100 100 100 2.1-3.1 5326=98, 1.8/1408=79...(5) Violated in 0 structures by 0.00 A. Peak 1408 from nnoeabs.peaks (2.66, 8.16, 117.45 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 123 + H ASP 123 OK 96 100 100 96 2.1-3.3 5330=73, 1.8/1407=61...(6) Violated in 1 structures by 0.01 A. Peak 1409 from nnoeabs.peaks (7.78, 7.78, 118.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H ILE 124 OK 100 100 - 100 Peak 1410 from nnoeabs.peaks (4.14, 7.78, 118.86 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 124 + H ILE 124 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1411 from nnoeabs.peaks (1.98, 7.78, 118.86 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + H ILE 124 OK 100 100 100 100 2.5-2.6 5341=74, 2.1/1412=47...(18) Violated in 0 structures by 0.00 A. Peak 1412 from nnoeabs.peaks (0.96, 7.78, 118.86 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + H ILE 124 OK 100 100 100 100 3.8-3.8 5348=93, 2.1/1411=79...(18) QD1 LEU 55 - H ILE 124 far 0 76 0 - 8.6-13.5 Violated in 20 structures by 0.32 A. Peak 1413 from nnoeabs.peaks (1.55, 7.78, 118.86 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + H ILE 124 OK 100 100 100 100 2.1-2.2 5355=86, 1.8/1414=68...(18) Violated in 0 structures by 0.00 A. Peak 1414 from nnoeabs.peaks (1.24, 7.78, 118.86 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + H ILE 124 OK 100 100 100 100 3.2-3.3 5362=81, 1.8/1413=71...(14) Violated in 20 structures by 0.05 A. Peak 1415 from nnoeabs.peaks (0.89, 7.78, 118.86 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + H ILE 124 OK 100 100 100 100 3.6-3.7 5369=88, 2.1/1413=85...(15) QD1 LEU 126 + H ILE 124 OK 36 81 75 60 3.6-6.9 5347/1411=15...(9) QD2 LEU 126 - H ILE 124 poor 9 92 25 38 4.2-7.2 5347/1411=14...(5) QD2 LEU 59 - H ILE 124 far 5 100 5 - 5.1-8.9 QD1 LEU 117 - H ILE 124 far 0 78 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 1416 from nnoeabs.peaks (8.32, 8.32, 111.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLY 125 + H GLY 125 OK 100 100 - 100 H SER 74 + H SER 74 OK 47 47 - 100 Peak 1417 from nnoeabs.peaks (3.95, 8.32, 111.80 ppm; 2.78 A): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-2.9 3.0=84, 3.6/644=31...(4) HA3 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-3.0 3.0=84, 3.6/644=31...(4) HA SER 74 + H SER 74 OK 64 68 100 94 2.7-2.9 2.9=85, 3.6/352=19...(11) Violated in 0 structures by 0.00 A. Peak 1418 from nnoeabs.peaks (3.95, 8.32, 111.80 ppm; 2.78 A): 3 out of 3 assignments used, quality = 1.00: HA2 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-2.9 3.0=84, 3.6/644=31...(4) * HA3 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-3.0 3.0=84, 3.6/644=31...(4) HA SER 74 + H SER 74 OK 64 68 100 94 2.7-2.9 2.9=85, 3.6/352=19...(11) Violated in 0 structures by 0.00 A. Peak 1419 from nnoeabs.peaks (7.72, 7.72, 127.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H LEU 126 OK 100 100 - 100 Peak 1420 from nnoeabs.peaks (4.21, 7.72, 127.22 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + H LEU 126 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1421 from nnoeabs.peaks (1.60, 7.72, 127.22 ppm; 2.61 A): 3 out of 5 assignments used, quality = 0.99: HB3 LEU 126 + H LEU 126 OK 82 100 100 82 3.1-4.0 4.0=28, 1.8/5389=21...(13) * HB2 LEU 126 + H LEU 126 OK 82 100 100 82 2.0-3.5 4.0=28, 1.8/5389=21...(13) HG LEU 126 + H LEU 126 OK 75 99 90 84 1.9-4.5 5403=27, 5404/2.9=26...(13) HB2 LEU 59 - H LEU 126 far 0 78 0 - 8.4-16.1 HG2 ARG 57 - H LEU 126 far 0 78 0 - 9.7-16.4 Violated in 1 structures by 0.00 A. Peak 1422 from nnoeabs.peaks (1.60, 7.72, 127.22 ppm; 2.61 A): 3 out of 5 assignments used, quality = 0.99: * HB3 LEU 126 + H LEU 126 OK 82 100 100 82 3.1-4.0 4.0=28, 1.8/5389=21...(13) HB2 LEU 126 + H LEU 126 OK 82 100 100 82 2.0-3.5 4.0=28, 1.8/5389=21...(13) HG LEU 126 + H LEU 126 OK 75 99 90 84 1.9-4.5 5403=27, 5404/2.9=26...(13) HB2 LEU 59 - H LEU 126 far 0 81 0 - 8.4-16.1 HG2 ARG 57 - H LEU 126 far 0 76 0 - 9.7-16.4 Violated in 1 structures by 0.00 A. Peak 1423 from nnoeabs.peaks (1.59, 7.72, 127.22 ppm; 2.61 A): 3 out of 5 assignments used, quality = 0.99: HB2 LEU 126 + H LEU 126 OK 82 99 100 83 2.0-3.5 4.0=28, 1.8/5389=21...(14) HB3 LEU 126 + H LEU 126 OK 81 99 100 82 3.1-4.0 4.0=28, 1.8/5389=21...(13) * HG LEU 126 + H LEU 126 OK 77 100 90 85 1.9-4.5 5403=28, 5404/2.9=26...(15) HB2 LEU 59 - H LEU 126 far 0 60 0 - 8.4-16.1 HG2 ARG 57 - H LEU 126 far 0 92 0 - 9.7-16.4 Violated in 1 structures by 0.00 A. Peak 1424 from nnoeabs.peaks (0.91, 7.72, 127.22 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + H LEU 126 OK 99 100 100 99 2.0-4.1 4.7=58, 5387/2.9=58...(13) QD1 ILE 124 + H LEU 126 OK 51 81 95 66 4.4-6.3 3.2/8128=42, 5940/644=32...(5) QD2 LEU 59 - H LEU 126 far 0 68 0 - 5.6-10.4 QD1 LEU 117 - H LEU 126 far 0 100 0 - 7.9-12.2 QD1 LEU 55 - H LEU 126 far 0 65 0 - 9.5-16.7 Violated in 2 structures by 0.00 A. Peak 1425 from nnoeabs.peaks (0.87, 7.72, 127.22 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 126 + H LEU 126 OK 100 100 100 100 2.0-4.1 5388/2.9=78, 4.7=65...(12) QD1 ILE 124 + H LEU 126 OK 65 92 95 74 4.4-6.3 3.2/8128=46, 5940/644=40...(5) QD2 LEU 59 - H LEU 126 far 0 97 0 - 5.6-10.4 Violated in 0 structures by 0.00 A. Peak 1428 from nnoeabs.peaks (8.84, 8.50, 116.08 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 14 + H SER 13 OK 99 100 100 99 2.3-2.8 4.6=96, 24/4.0=42...(4) Violated in 0 structures by 0.00 A. Peak 1429 from nnoeabs.peaks (8.77, 8.84, 126.92 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H ALA 14 OK 100 100 100 100 2.5-2.8 25=99, 27/2.9=60...(7) Violated in 0 structures by 0.00 A. Peak 1430 from nnoeabs.peaks (8.45, 8.77, 119.55 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + H GLU 15 OK 100 100 100 100 2.8-3.2 28=91, 31/807=51...(9) Violated in 0 structures by 0.00 A. Peak 1431 from nnoeabs.peaks (7.99, 8.45, 118.13 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * H THR 17 + H GLN 16 OK 100 100 100 100 2.4-2.8 34=100, 39/1966=39...(17) H THR 19 + H GLN 16 OK 39 73 70 76 5.1-5.6 1550/3.0=38, 4.6/1537=29...(8) Violated in 0 structures by 0.00 A. Peak 1432 from nnoeabs.peaks (8.59, 7.99, 118.31 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 18 + H THR 17 OK 99 100 100 99 2.6-2.8 42=59, 44/820=47...(17) H ILE 34 - H THR 17 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1433 from nnoeabs.peaks (8.02, 8.59, 122.52 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * H THR 19 + H VAL 18 OK 99 100 100 99 2.5-3.0 46=76, 48/824=47...(11) H THR 17 + H VAL 18 OK 72 73 100 98 2.6-2.8 1432=60, 4.0/44=33...(17) Violated in 0 structures by 0.00 A. Peak 1434 from nnoeabs.peaks (8.28, 8.02, 113.87 ppm; 3.64 A): 2 out of 2 assignments used, quality = 0.98: * H TRP 20 + H THR 19 OK 97 100 100 97 2.3-2.9 51=63, 5462/829=50...(8) H ILE 22 + H THR 19 OK 39 73 80 67 4.8-5.2 1565/3.0=35, 1566/3.6=23...(4) Violated in 0 structures by 0.00 A. Peak 1435 from nnoeabs.peaks (8.21, 8.28, 125.58 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 21 + H TRP 20 OK 97 100 100 97 2.5-2.9 55=58, 57/833=41...(15) Violated in 0 structures by 0.00 A. Peak 1436 from nnoeabs.peaks (8.30, 8.21, 116.61 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + H LEU 21 OK 99 100 100 99 2.5-2.9 65=78, 68/3.8=32...(16) H TRP 20 + H LEU 21 OK 71 73 100 97 2.5-2.9 1435=69, 4.0/57=33...(15) Violated in 0 structures by 0.00 A. Peak 1437 from nnoeabs.peaks (8.74, 8.30, 119.46 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H ILE 22 OK 100 100 100 100 3.0-3.1 72=100, 75/2154=48...(12) Violated in 0 structures by 0.00 A. Peak 1438 from nnoeabs.peaks (8.09, 8.74, 120.32 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H THR 23 OK 100 100 100 100 2.6-2.9 79=100, 81/857=49...(11) Violated in 0 structures by 0.00 A. Peak 1439 from nnoeabs.peaks (7.82, 8.09, 119.66 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + H LEU 24 OK 100 100 100 100 2.5-2.6 83=99, 85/861=39...(15) Violated in 0 structures by 0.00 A. Peak 1440 from nnoeabs.peaks (7.25, 7.82, 105.62 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 26 + H GLY 25 OK 99 100 100 99 2.2-2.8 90=91, 93/6540=38...(14) HE ARG 57 - H GLY 25 poor 13 93 25 58 4.1-7.7 3.5/87=10, 6473/86=10...(12) QE PHE 40 - H GLY 25 far 0 60 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1441 from nnoeabs.peaks (6.76, 7.25, 109.76 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H VAL 26 OK 100 100 100 100 1.8-2.8 93=100, 5497/2252=33...(17) Violated in 0 structures by 0.00 A. Peak 1442 from nnoeabs.peaks (8.50, 6.76, 120.67 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H LEU 27 OK 100 100 100 100 4.3-4.5 98=100, 99/3.0=88...(9) Violated in 20 structures by 0.14 A. Peak 1443 from nnoeabs.peaks (8.61, 8.50, 124.97 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * H SER 29 + H GLU 28 OK 100 100 100 100 2.0-4.5 105=82, 106/3.0=81...(9) H VAL 18 - H GLU 28 far 0 71 0 - 9.7-11.1 Violated in 14 structures by 0.38 A. Peak 1444 from nnoeabs.peaks (7.41, 8.49, 119.53 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H LYS 31 OK 100 100 100 100 1.8-2.6 118=100, 119/2.9=71...(17) Violated in 0 structures by 0.00 A. Peak 1445 from nnoeabs.peaks (8.10, 7.41, 116.61 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H LYS 32 OK 100 100 100 100 4.3-4.4 128=100, 129/2.9=89...(10) Violated in 4 structures by 0.00 A. Peak 1446 from nnoeabs.peaks (8.59, 8.10, 116.36 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 34 + H THR 33 OK 100 100 100 100 2.1-4.5 5535/2.9=89, 4.6=87...(6) Violated in 15 structures by 0.03 A. Peak 1447 from nnoeabs.peaks (8.09, 8.52, 118.38 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 39 + H GLU 38 OK 98 100 100 98 2.7-2.9 152=61, 153/3.0=52...(14) Violated in 0 structures by 0.00 A. Peak 1448 from nnoeabs.peaks (8.49, 8.09, 108.32 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.97: * H PHE 40 + H GLY 39 OK 97 100 100 97 2.4-2.7 158=86, 161/1585=34...(12) H LEU 77 - HD22 ASN 79 far 0 44 0 - 5.9-7.1 H SER 13 - H GLY 39 far 0 96 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1449 from nnoeabs.peaks (8.54, 8.49, 123.07 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + H PHE 40 OK 99 100 100 99 2.4-2.8 161=83, 163/937=31...(14) H GLU 38 + H PHE 40 OK 67 81 100 84 3.9-4.2 3.0/6003=35...(14) Violated in 0 structures by 0.00 A. Peak 1450 from nnoeabs.peaks (8.05, 8.54, 122.77 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H LEU 41 OK 100 100 100 100 2.6-3.1 168=99, 1582/161=41...(17) Violated in 0 structures by 0.00 A. Peak 1451 from nnoeabs.peaks (7.50, 8.05, 119.04 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + H GLN 42 OK 100 100 100 100 2.6-3.2 175=100, 959/6817=44...(17) H GLY 104 - H GLN 42 far 0 81 0 - 7.9-9.9 H LYS 109 - H GLN 42 far 0 85 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1452 from nnoeabs.peaks (7.95, 7.50, 118.06 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + H ALA 43 OK 100 100 100 100 2.4-2.9 183=100, 185/959=59...(16) H ASP 47 - H ALA 43 far 0 73 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 1453 from nnoeabs.peaks (7.78, 7.95, 112.45 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 45 + H SER 44 OK 99 100 100 99 2.3-2.5 186=67, 189/963=38...(14) H GLY 48 - H SER 44 far 0 89 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 1454 from nnoeabs.peaks (6.90, 7.78, 117.28 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.98: * H LYS 46 + H LEU 45 OK 98 100 100 98 2.0-2.6 190=60, 4.3/967=28...(16) QE TYR 102 - H LEU 45 far 0 63 0 - 8.3-10.0 HZ3 TRP 20 - H LEU 45 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1455 from nnoeabs.peaks (7.92, 6.90, 121.36 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 47 + H LYS 46 OK 100 100 100 100 2.7-3.2 197=100, 200/2939=51...(15) H SER 44 + H LYS 46 OK 69 73 100 94 3.6-4.1 3.6/6862=41...(9) Violated in 0 structures by 0.00 A. Peak 1456 from nnoeabs.peaks (7.77, 7.92, 110.25 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.99: * H GLY 48 + H ASP 47 OK 97 100 100 97 2.5-4.2 207=81, 209/983=36...(12) H LEU 45 + H ASP 47 OK 60 89 80 84 3.7-5.2 1454/197=43, 3.0/982=22...(9) Violated in 1 structures by 0.02 A. Peak 1457 from nnoeabs.peaks (8.25, 7.77, 103.67 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 49 + H GLY 48 OK 98 100 100 98 2.7-3.3 211=89, 6894/207=41...(9) Violated in 0 structures by 0.00 A. Peak 1458 from nnoeabs.peaks (8.85, 8.25, 122.68 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H VAL 49 OK 100 100 100 100 2.5-3.1 214=91, 217/991=59...(6) Violated in 0 structures by 0.00 A. Peak 1459 from nnoeabs.peaks (8.42, 8.85, 119.41 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + H VAL 50 OK 100 100 100 100 2.4-3.0 219=100, 4.3/997=57...(6) H GLU 82 - H VAL 50 far 0 73 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1460 from nnoeabs.peaks (7.57, 8.42, 117.45 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + H LEU 51 OK 100 100 100 100 2.4-3.0 224=100, 226/3.9=41...(10) H ARG 57 - H LEU 51 far 0 78 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1461 from nnoeabs.peaks (8.54, 7.57, 116.46 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + H CYS 52 OK 100 100 100 100 2.4-3.0 231=92, 4.4/1008=35...(17) H GLY 86 - H CYS 52 far 0 90 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1462 from nnoeabs.peaks (8.94, 8.54, 120.08 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 54 + H ARG 53 OK 99 100 100 99 2.4-2.9 235=87, 4.4/1011=33...(16) Violated in 0 structures by 0.00 A. Peak 1463 from nnoeabs.peaks (8.12, 8.94, 121.12 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + H LEU 54 OK 100 100 100 100 2.5-3.0 243=100, 245/1019=54...(19) HD22 ASN 79 - H LEU 54 far 0 93 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1464 from nnoeabs.peaks (7.62, 8.12, 118.27 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 55 OK 99 100 100 99 2.5-2.9 250=80, 252/3226=42...(15) H ARG 57 + H LEU 55 OK 56 63 100 89 3.8-4.1 4.6/250=32, 1637/3.0=27...(15) Violated in 0 structures by 0.00 A. Peak 1465 from nnoeabs.peaks (7.59, 7.62, 116.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H GLU 56 + H GLU 56 OK 63 63 - 100 Reference assignment not found: H ARG 57 - H GLU 56 Peak 1466 from nnoeabs.peaks (7.72, 7.59, 117.24 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 58 + H ARG 57 OK 99 100 100 99 2.4-3.1 263=76, 265/1039=45...(13) H ASN 118 - H ARG 57 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1467 from nnoeabs.peaks (8.67, 7.72, 117.75 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + H LEU 58 OK 100 100 100 100 1.9-2.4 271=100, 275/1049=41...(14) H LEU 117 - H LEU 58 far 0 99 0 - 9.7-11.2 H VAL 120 - H LEU 58 far 0 90 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1468 from nnoeabs.peaks (8.33, 10.09, 113.12 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + H GLY 61 OK 100 100 100 100 2.2-2.7 285=100, 7100/278=45...(8) Violated in 0 structures by 0.00 A. Peak 1469 from nnoeabs.peaks (8.44, 8.33, 116.84 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: * H ILE 63 + H THR 62 OK 99 100 100 99 2.0-2.3 288=89, 290/1064=37...(11) Violated in 0 structures by 0.00 A. Peak 1470 from nnoeabs.peaks (9.24, 8.44, 121.79 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H ILE 63 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 1471 from nnoeabs.peaks (7.21, 9.24, 127.77 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + H GLU 64 OK 100 100 100 100 1.9-2.9 299=100, 300/2.9=54...(13) QD TYR 67 - H GLU 64 far 0 93 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1472 from nnoeabs.peaks (7.96, 7.21, 119.71 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 66 + H LYS 65 OK 99 100 100 99 4.0-4.5 306/3.0=82, 4.6=61...(13) HE ARG 85 - H LYS 65 far 0 83 0 - 7.5-13.2 Violated in 20 structures by 0.35 A. Peak 1473 from nnoeabs.peaks (9.60, 7.96, 123.25 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + H VAL 66 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 5 structures by 0.01 A. Peak 1474 from nnoeabs.peaks (7.42, 9.10, 121.85 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.99: * H SER 72 + H ARG 71 OK 99 100 100 99 1.9-2.8 334=92, 4.3/1108=29...(12) H GLU 75 + H ARG 71 OK 20 76 35 76 4.4-6.2 4.0/7279=26, 8336=23...(6) HD21 ASN 79 - H ARG 71 far 0 95 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 1476 from nnoeabs.peaks (8.35, 9.17, 123.84 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H SER 74 + H GLU 73 OK 100 100 100 100 2.4-3.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1477 from nnoeabs.peaks (7.40, 8.35, 111.98 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 75 + H SER 74 OK 99 100 100 99 2.3-3.0 352=93, 1643/3.6=41...(13) H SER 72 + H SER 74 OK 23 76 40 74 4.9-5.7 3.9/7281=37, 4.6/346=31...(6) HD21 ASN 79 - H SER 74 far 0 97 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1478 from nnoeabs.peaks (7.56, 7.40, 122.83 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + H GLU 75 OK 100 100 100 100 2.3-2.8 356=100, 358/1130=40...(19) Violated in 0 structures by 0.00 A. Peak 1479 from nnoeabs.peaks (8.51, 7.56, 117.77 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 77 + H CYS 76 OK 99 100 100 99 2.4-2.8 362=85, 364/1136=40...(10) H SER 13 - H SER 113 far 0 88 0 - 9.8-11.8 H LEU 84 - H SER 113 far 0 81 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1480 from nnoeabs.peaks (8.07, 8.51, 117.70 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H LEU 77 OK 100 100 100 100 2.3-2.4 366=100, 370/1142=45...(11) Violated in 0 structures by 0.00 A. Peak 1481 from nnoeabs.peaks (7.84, 8.07, 113.93 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 79 + H SER 78 OK 100 100 100 100 2.9-3.1 373=100, 376/1148=50...(9) H PHE 83 - H SER 78 far 0 99 0 - 8.0-8.6 HD21 ASN 99 - H SER 78 far 0 97 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 1482 from nnoeabs.peaks (8.37, 7.84, 119.43 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 80 + H ASN 79 OK 99 100 100 99 2.5-2.9 377=48, 380/1152=41...(16) H SER 74 - H ASN 79 far 0 63 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1483 from nnoeabs.peaks (9.06, 8.37, 119.47 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ILE 80 OK 100 100 100 100 2.6-3.1 383=81, 390/1669=47...(14) Violated in 0 structures by 0.00 A. Peak 1484 from nnoeabs.peaks (8.45, 9.06, 117.40 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 82 + H ARG 81 OK 100 100 100 100 2.4-2.9 390=100, 1669/1483=50...(18) H LEU 51 - H ARG 81 far 0 73 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1485 from nnoeabs.peaks (7.84, 8.45, 124.13 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 83 + H GLU 82 OK 100 100 100 100 2.6-3.0 398=100, 1486/1686=42...(19) H ASN 79 + H GLU 82 OK 87 99 100 88 4.6-5.0 1482/1669=44...(9) H GLY 88 - H GLU 82 far 0 93 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1486 from nnoeabs.peaks (8.49, 7.84, 121.12 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 84 + H PHE 83 OK 99 100 100 99 2.2-2.8 404=70, 1686/398=36...(17) H LEU 77 - H PHE 83 far 0 93 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1487 from nnoeabs.peaks (8.75, 8.49, 120.20 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H LEU 84 OK 100 100 100 100 2.4-2.9 411=100, 418/1689=49...(12) Violated in 0 structures by 0.00 A. Peak 1488 from nnoeabs.peaks (8.56, 8.75, 122.77 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + H ARG 85 OK 100 100 100 100 2.4-2.8 418=100, 1689/411=44...(13) Violated in 0 structures by 0.00 A. Peak 1489 from nnoeabs.peaks (8.30, 8.56, 108.05 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + H GLY 86 OK 100 100 100 100 2.5-3.1 426=96, 428/3.0=57...(16) H THR 62 - H GLY 86 far 0 76 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1490 from nnoeabs.peaks (7.86, 8.30, 120.51 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + H CYS 87 OK 100 100 100 100 2.5-2.9 429=100, 430/3.0=58...(18) H PHE 83 - H CYS 87 far 0 93 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 1491 from nnoeabs.peaks (7.96, 7.86, 106.36 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + H GLY 88 OK 100 100 100 100 2.5-2.8 433=93, 1210/7550=41...(16) H ARG 92 + H GLY 88 OK 47 100 65 73 4.3-5.1 436/1718=16, 6164/430=16...(12) HE ARG 85 - H GLY 88 far 4 71 5 - 4.4-8.7 Violated in 0 structures by 0.00 A. Peak 1492 from nnoeabs.peaks (7.72, 7.96, 121.48 ppm; 3.40 A): 3 out of 4 assignments used, quality = 0.99: * H SER 90 + H ALA 89 OK 97 100 100 97 2.1-2.2 438/1210=61, 436=54...(18) H LEU 91 + H ALA 89 OK 63 73 100 86 3.9-4.2 1494=33, 4.6/436=18...(16) H LEU 111 + H LEU 114 OK 33 62 65 82 4.7-5.2 2.9/6219=38...(10) H ASN 118 - H LEU 114 far 0 80 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 1493 from nnoeabs.peaks (7.75, 7.72, 110.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H SER 90 + H SER 90 OK 73 73 - 100 Reference assignment not found: H LEU 91 - H SER 90 Peak 1494 from nnoeabs.peaks (7.96, 7.75, 120.20 ppm; 3.24 A): 2 out of 3 assignments used, quality = 0.99: * H ARG 92 + H LEU 91 OK 96 100 100 96 2.3-2.5 443=46, 4.2/1218=34...(19) H ALA 89 + H LEU 91 OK 79 100 100 80 3.9-4.2 1492=21, 436/4.6=16...(16) HE ARG 85 - H LEU 91 far 0 83 0 - 7.1-12.6 Violated in 0 structures by 0.00 A. Peak 1495 from nnoeabs.peaks (7.09, 7.96, 116.66 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 93 + H ARG 92 OK 100 100 100 100 2.6-2.7 450=100, 451/3.0=69...(23) HE ARG 92 + H ARG 92 OK 60 92 75 87 3.0-6.5 5794/3.0=25, 2.9/4454=23...(13) QD PHE 83 - H ARG 92 far 0 78 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1496 from nnoeabs.peaks (8.54, 7.09, 119.22 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + H LEU 93 OK 100 100 100 100 4.3-4.5 458=97, 459/3.0=83...(8) H GLY 86 - H LEU 93 far 0 83 0 - 8.3-9.3 Violated in 20 structures by 0.37 A. Peak 1497 from nnoeabs.peaks (8.40, 8.54, 123.99 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + H GLU 94 OK 100 100 100 100 4.4-4.6 465=100, 466/3.0=89...(7) Violated in 20 structures by 0.24 A. Peak 1498 from nnoeabs.peaks (7.39, 8.40, 115.99 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H THR 95 OK 100 100 100 100 4.4-4.4 471=100, 472/3.0=77...(5) Violated in 20 structures by 0.08 A. Peak 1499 from nnoeabs.peaks (9.21, 7.39, 117.52 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + H PHE 96 OK 100 100 100 100 4.4-4.5 4.4=99, 476/2.9=85...(7) H ALA 98 - H PHE 96 far 5 100 5 - 5.8-6.4 Violated in 4 structures by 0.00 A. Peak 1500 from nnoeabs.peaks (9.21, 9.21, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H ASP 97 + H ASP 97 OK 100 100 - 100 Reference assignment not found: H ALA 98 - H ASP 97 Peak 1501 from nnoeabs.peaks (8.79, 9.21, 128.57 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * H ASN 99 + H ALA 98 OK 99 100 100 99 2.7-2.9 488/2.9=69, 486=68...(11) Violated in 0 structures by 0.00 A. Peak 1502 from nnoeabs.peaks (8.22, 8.79, 113.48 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.98: * H ASP 100 + H ASN 99 OK 98 100 100 98 2.4-2.8 489=76, 491/1263=40...(11) Violated in 0 structures by 0.00 A. Peak 1503 from nnoeabs.peaks (6.97, 8.22, 121.30 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 101 + H ASP 100 OK 100 100 100 100 2.3-2.8 495=100, 6178/3.6=43...(12) HD22 ASN 12 - H MET 11 far 4 86 5 - 4.6-9.0 HD22 ASN 108 - H ASP 100 far 0 100 0 - 8.2-12.2 QE PHE 107 - H ASP 100 far 0 89 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1504 from nnoeabs.peaks (8.48, 6.97, 115.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 102 + H LEU 101 OK 100 100 100 100 2.4-2.5 499=87, 501/1273=39...(15) H LEU 84 - H LEU 101 far 0 89 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1505 from nnoeabs.peaks (7.89, 8.48, 119.10 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H TYR 102 OK 100 100 100 100 2.7-2.9 506=100, 509/1281=51...(13) Violated in 0 structures by 0.00 A. Peak 1506 from nnoeabs.peaks (7.47, 7.89, 110.72 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 104 + H GLN 103 OK 100 100 100 100 2.3-2.5 512=91, 4.4/1287=33...(11) H ALA 43 - H GLN 103 far 0 81 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1507 from nnoeabs.peaks (8.09, 7.47, 107.96 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLY 104 OK 100 100 100 100 2.5-3.0 520=100, 7765/1506=39...(5) Violated in 0 structures by 0.00 A. Peak 1508 from nnoeabs.peaks (8.63, 8.09, 117.34 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H GLN 105 OK 100 100 100 100 2.1-2.8 523=100, 5850/2.9=68...(9) Violated in 0 structures by 0.00 A. Peak 1509 from nnoeabs.peaks (8.95, 8.63, 115.99 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.94: * H PHE 107 + H ASN 106 OK 94 100 100 94 3.2-3.9 531=84, 7809/5850=40...(5) Violated in 0 structures by 0.00 A. Peak 1510 from nnoeabs.peaks (8.84, 8.95, 121.79 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H PHE 107 OK 100 100 100 100 2.3-2.7 537=100, 7830/3.6=55...(9) Violated in 0 structures by 0.00 A. Peak 1511 from nnoeabs.peaks (7.48, 8.84, 116.35 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 109 + H ASN 108 OK 99 100 100 99 2.7-3.0 544=86, 546/1318=43...(8) H GLY 104 - H ASN 108 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1512 from nnoeabs.peaks (6.79, 7.48, 119.90 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H LYS 109 OK 100 100 100 100 2.4-2.7 550=92, 553/1325=37...(12) HE21 GLN 42 - H LYS 109 far 0 71 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 1513 from nnoeabs.peaks (7.70, 6.79, 121.06 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H VAL 110 OK 100 100 100 100 2.5-2.8 560=85, 5877/1334=43...(14) Violated in 0 structures by 0.00 A. Peak 1514 from nnoeabs.peaks (8.03, 7.70, 118.61 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + H LEU 111 OK 100 100 100 100 2.8-3.1 565=100, 568/1340=61...(16) H GLN 42 - H LEU 111 far 0 85 0 - 6.7-8.2 H THR 116 - H LEU 111 far 0 92 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1515 from nnoeabs.peaks (7.58, 8.03, 112.26 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H SER 113 + H SER 112 OK 100 100 100 100 2.7-2.9 572=100, 1752/565=32...(15) HE3 TRP 20 - H SER 112 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1516 from nnoeabs.peaks (7.97, 7.58, 117.75 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + H SER 113 OK 100 100 100 100 2.4-3.0 576=95, 578/5048=36...(17) Violated in 0 structures by 0.00 A. Peak 1517 from nnoeabs.peaks (8.37, 7.97, 121.40 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H LEU 114 OK 100 100 100 100 2.5-2.9 580=86, 582/1354=45...(17) Violated in 0 structures by 0.00 A. Peak 1518 from nnoeabs.peaks (8.02, 8.37, 121.97 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * H THR 116 + H VAL 115 OK 99 100 100 99 2.6-2.9 587=87, 589/1361=48...(10) H SER 112 + H VAL 115 OK 66 92 80 90 4.7-5.1 3.0/1770=41, 7925=31...(10) H THR 17 - H VAL 115 far 0 73 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1519 from nnoeabs.peaks (8.66, 8.02, 118.37 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 117 + H THR 116 OK 100 100 100 100 2.4-2.8 592=100, 594/1366=50...(13) H VAL 120 - H THR 116 far 0 97 0 - 5.8-6.0 H ASN 12 - H THR 17 far 0 68 0 - 6.2-8.8 H LEU 117 - H THR 17 far 0 72 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1520 from nnoeabs.peaks (7.74, 8.66, 122.46 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: * H ASN 118 + H LEU 117 OK 99 100 100 99 2.7-3.0 4.7=58, 599/1371=52...(16) H LEU 91 - H LEU 117 far 0 97 0 - 8.9-9.9 H LEU 58 - H LEU 117 far 0 93 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1521 from nnoeabs.peaks (7.60, 7.74, 118.75 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 119 + H ASN 118 OK 100 100 100 100 2.4-2.8 603=100, 606/1378=50...(14) H SER 113 - H ASN 118 far 0 87 0 - 8.0-8.7 H ARG 57 - H ASN 118 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1522 from nnoeabs.peaks (8.65, 7.60, 118.81 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + H LYS 119 OK 100 100 100 100 2.6-3.0 609=83, 611/1383=43...(20) H LEU 117 + H LYS 119 OK 93 97 100 95 3.6-4.4 1520/603=36, 3.6/6250=29...(20) H LEU 59 - H LYS 119 far 0 90 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1523 from nnoeabs.peaks (7.69, 8.65, 114.21 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + H VAL 120 OK 100 100 100 100 2.6-2.9 619=100, 5926/1395=49...(13) Violated in 0 structures by 0.00 A. Peak 1524 from nnoeabs.peaks (7.65, 7.69, 109.09 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H THR 121 OK 100 100 100 100 2.4-2.7 624=100, 627/5308=41...(10) Violated in 0 structures by 0.00 A. Peak 1525 from nnoeabs.peaks (8.16, 7.65, 125.52 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ALA 122 OK 100 100 100 100 2.7-2.7 628=99, 630/1402=65...(8) Violated in 0 structures by 0.00 A. Peak 1526 from nnoeabs.peaks (7.78, 8.16, 117.45 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H ASP 123 OK 100 100 100 100 2.3-2.6 633=100, 634/3.0=53...(8) Violated in 0 structures by 0.00 A. Peak 1527 from nnoeabs.peaks (8.32, 7.78, 118.86 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + H ILE 124 OK 100 100 100 100 2.4-2.6 637=99, 5935/3.0=54...(12) Violated in 0 structures by 0.00 A. Peak 1528 from nnoeabs.peaks (7.72, 8.32, 111.80 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + H GLY 125 OK 100 100 100 100 1.9-3.0 644=100, 645/3.0=28...(8) HE21 GLN 103 - H SER 74 far 0 58 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 1533 from nnoeabs.peaks (7.99, 8.77, 119.55 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 17 + H GLU 15 OK 100 100 100 100 3.8-4.5 1539=100, 34/1430=80...(8) H THR 19 - H GLU 15 far 11 73 15 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 1534 from nnoeabs.peaks (4.02, 8.45, 118.13 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 16 + H GLN 16 OK 97 97 100 100 2.8-2.9 3.0=100 * HA ALA 14 + H GLN 16 OK 93 100 100 93 4.0-5.0 3.6/1430=49, 5951/34=44...(9) HD3 PRO 37 - H GLN 16 far 0 78 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 1536 from nnoeabs.peaks (4.21, 8.45, 118.13 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 13 + H GLN 16 OK 100 100 100 100 3.5-4.2 5944=100, 5949/34=53...(11) HA THR 17 + H GLN 16 OK 83 85 100 98 5.0-5.4 3.0/34=79, 3.5/1537=51...(10) Violated in 0 structures by 0.00 A. Peak 1537 from nnoeabs.peaks (8.59, 8.45, 118.13 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + H GLN 16 OK 100 100 100 100 3.8-4.3 1432/34=80, 5956/3.6=69...(12) H ILE 34 - H GLN 16 far 0 100 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 1538 from nnoeabs.peaks (3.85, 7.99, 118.31 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * HA GLU 15 + H THR 17 OK 99 100 100 99 4.1-5.0 3.6/34=65, 5956/1432=56...(8) HB2 SER 13 + H THR 17 OK 60 81 100 74 4.6-5.5 3.0/5949=54...(5) HA THR 116 + H THR 116 OK 53 53 100 100 2.8-2.9 3.0=100 HB2 SER 13 - H THR 116 far 0 51 0 - 6.6-7.6 HA THR 19 - H THR 17 far 0 99 0 - 7.1-7.5 HA LYS 119 - H THR 116 far 0 58 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1539 from nnoeabs.peaks (8.77, 7.99, 118.31 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 15 + H THR 17 OK 100 100 100 100 3.8-4.5 1533=94, 1430/34=78...(8) H THR 23 - H THR 17 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1540 from nnoeabs.peaks (4.02, 7.99, 118.31 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 14 + H THR 17 OK 100 100 100 100 3.0-3.6 5951=66, 5952/820=50...(17) HA GLN 16 + H THR 17 OK 97 97 100 100 3.4-3.6 3.6=100 HD3 PRO 37 - H THR 17 far 0 78 0 - 8.4-9.6 HA ALA 14 - H THR 116 far 0 72 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 1541 from nnoeabs.peaks (4.21, 7.99, 118.31 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.99: * HA SER 13 + H THR 17 OK 92 100 100 92 3.8-4.5 5949=43, 5944/34=36...(10) HA THR 17 + H THR 17 OK 85 85 100 100 2.7-2.8 3.0=100 HA SER 13 - H THR 116 far 0 72 0 - 7.3-9.8 HA THR 17 - H THR 116 far 0 55 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1543 from nnoeabs.peaks (4.03, 8.59, 122.52 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 16 + H VAL 18 OK 100 100 100 100 3.7-4.3 5960=75, 3.6/1432=69...(13) HA ALA 14 + H VAL 18 OK 96 97 100 100 3.7-4.4 5954=81, 5952/44=60...(9) HD3 PRO 37 - H VAL 18 far 0 97 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1545 from nnoeabs.peaks (3.85, 8.59, 122.52 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 15 + H VAL 18 OK 99 100 100 99 3.5-4.1 5956=85, 6319/825=61...(8) HA THR 19 + H VAL 18 OK 95 99 100 96 5.2-5.5 3.0/46=67, 6372/826=47...(7) HB2 SER 13 - H VAL 18 far 0 81 0 - 6.8-7.8 HA THR 33 - H VAL 18 far 0 97 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1546 from nnoeabs.peaks (4.02, 8.59, 122.52 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 14 + H VAL 18 OK 100 100 100 100 3.7-4.4 5954=84, 5952/44=62...(9) HA GLN 16 + H VAL 18 OK 96 97 100 100 3.7-4.3 5960=73, 3.6/1432=69...(13) HD3 PRO 37 - H VAL 18 far 0 78 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1548 from nnoeabs.peaks (4.23, 8.02, 113.87 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.92: HB THR 19 + H THR 19 OK 92 93 100 99 2.2-2.9 2010=79, 2.1/830=56...(10) ! HA THR 17 - H THR 19 far 10 100 10 - 4.4-5.2 HA ILE 22 - H THR 19 far 0 85 0 - 7.2-7.7 HA SER 13 - H THR 19 far 0 85 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1550 from nnoeabs.peaks (4.03, 8.02, 113.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.98: * HA GLN 16 + H THR 19 OK 98 100 100 98 3.3-3.9 5963/829=62, 6378/830=50...(11) HA ALA 14 - H THR 19 far 0 97 0 - 6.4-7.2 HD3 PRO 37 - H THR 19 far 0 97 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1551 from nnoeabs.peaks (3.85, 8.02, 113.87 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: HA THR 19 + H THR 19 OK 99 99 100 100 2.7-2.9 3.0=100 * HA GLU 15 + H THR 19 OK 71 100 80 89 4.2-5.3 6319/49=39, 6320/50=37...(7) HA THR 33 - H THR 19 far 0 97 0 - 7.5-10.1 HB2 SER 13 - H THR 19 far 0 81 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1554 from nnoeabs.peaks (8.59, 8.28, 125.58 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 18 + H TRP 20 OK 99 100 100 99 3.6-4.0 46/4.6=62, 3.5/5966=62...(12) H SER 29 - H TRP 20 far 0 71 0 - 9.0-11.4 H ILE 34 - H TRP 20 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1555 from nnoeabs.peaks (4.23, 8.28, 125.58 ppm; 3.38 A): 2 out of 4 assignments used, quality = 0.99: * HA THR 17 + H TRP 20 OK 92 100 100 92 3.4-3.9 5966=37, 5967/833=31...(14) HB THR 19 + H TRP 20 OK 90 93 100 96 2.7-3.9 5462=68, 2.1/54=53...(12) HA ILE 22 - H TRP 20 far 0 85 0 - 6.6-7.1 HA SER 13 - H TRP 20 far 0 85 0 - 8.2-9.1 Violated in 4 structures by 0.00 A. Peak 1556 from nnoeabs.peaks (4.03, 8.28, 125.58 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 16 + H TRP 20 OK 100 100 100 100 4.0-4.5 5964=85, 5963/5462=67...(10) HA ALA 14 - H TRP 20 far 0 97 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 1558 from nnoeabs.peaks (3.84, 8.21, 116.61 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 19 + H LEU 21 OK 99 100 100 99 3.9-5.2 3.6/1435=83, 1565/65=71...(7) HA GLU 15 - H LEU 21 far 0 99 0 - 8.0-9.0 HB3 SER 29 - H LEU 21 far 0 57 0 - 8.6-10.7 HB2 SER 13 - H LEU 21 far 0 63 0 - 9.6-11.1 Violated in 4 structures by 0.03 A. Peak 1560 from nnoeabs.peaks (3.48, 8.21, 116.61 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H LEU 21 OK 100 100 100 100 3.4-4.5 5973=87, 6359/2126=57...(10) HB2 SER 44 - H LEU 21 far 0 76 0 - 7.9-10.5 HB3 SER 44 - H LEU 21 far 0 87 0 - 8.3-9.9 Violated in 1 structures by 0.01 A. Peak 1561 from nnoeabs.peaks (4.23, 8.21, 116.61 ppm; 4.37 A): 3 out of 5 assignments used, quality = 1.00: * HA THR 17 + H LEU 21 OK 98 100 100 98 3.2-4.9 3.2/6346=56...(9) HA ILE 22 + H LEU 21 OK 82 85 100 97 5.1-5.5 3.0/65=76, 3.6/1569=53...(8) HB THR 19 + H LEU 21 OK 44 93 55 87 5.2-6.5 5462/1435=63...(4) HA VAL 26 - H LEU 21 far 0 93 0 - 8.4-9.0 HA SER 13 - H LEU 21 far 0 85 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1562 from nnoeabs.peaks (8.74, 8.21, 116.61 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + H LEU 21 OK 100 100 100 100 4.4-4.9 1569=100, 72/65=85...(7) H GLU 15 - H LEU 21 far 0 71 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1563 from nnoeabs.peaks (4.60, 8.30, 119.46 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H ILE 22 OK 100 100 100 100 4.2-4.8 3.6/65=91, 1570/72=83...(7) Violated in 0 structures by 0.00 A. Peak 1564 from nnoeabs.peaks (8.28, 8.30, 119.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H ILE 22 + H ILE 22 OK 73 73 - 100 Reference assignment not found: H TRP 20 - H ILE 22 Peak 1565 from nnoeabs.peaks (3.84, 8.30, 119.46 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 19 + H ILE 22 OK 99 100 100 99 3.3-4.0 5980=54, 1571/72=52...(13) HB3 SER 29 - H ILE 22 far 0 57 0 - 6.2-8.1 HA GLU 15 - H ILE 22 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 1566 from nnoeabs.peaks (3.48, 8.30, 119.46 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H ILE 22 OK 100 100 100 100 3.9-5.1 1560/65=71, 6440/854=64...(10) HB2 SER 44 - H ILE 22 far 0 76 0 - 7.9-10.1 HB3 SER 44 - H ILE 22 far 0 87 0 - 8.1-9.6 Violated in 2 structures by 0.01 A. Peak 1567 from nnoeabs.peaks (8.09, 8.30, 119.46 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H ILE 22 OK 100 100 100 100 3.8-4.3 1573=100, 1438/72=82...(11) Violated in 0 structures by 0.00 A. Peak 1569 from nnoeabs.peaks (8.21, 8.74, 120.32 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 21 + H THR 23 OK 99 100 100 99 4.4-4.9 65/72=75, 1562=75...(7) Violated in 16 structures by 0.10 A. Peak 1570 from nnoeabs.peaks (4.60, 8.74, 120.32 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: * HA TRP 20 + H THR 23 OK 99 100 100 99 3.8-4.2 5986/857=75, 8199/858=59...(6) Violated in 0 structures by 0.00 A. Peak 1571 from nnoeabs.peaks (3.84, 8.74, 120.32 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.98: * HA THR 19 + H THR 23 OK 98 100 100 98 3.7-4.7 1565/72=62, 5983=59...(8) HB3 SER 29 - H THR 23 far 0 57 0 - 6.3-8.4 Violated in 5 structures by 0.04 A. Peak 1572 from nnoeabs.peaks (4.21, 8.09, 119.66 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H LEU 24 OK 100 100 100 100 4.1-4.5 3.6/1438=81, 3.0/1573=77...(10) HA VAL 26 - H LEU 24 far 0 100 0 - 6.9-7.1 HA THR 17 - H LEU 24 far 0 85 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1573 from nnoeabs.peaks (8.30, 8.09, 119.66 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + H LEU 24 OK 100 100 100 100 3.8-4.3 1567=73, 72/1438=71...(11) H TRP 20 - H LEU 24 far 4 73 5 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 1574 from nnoeabs.peaks (3.38, 8.09, 119.66 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 21 + H LEU 24 OK 100 100 100 100 3.3-3.6 5990=69, 5991/861=54...(11) HA VAL 50 - H LEU 24 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1575 from nnoeabs.peaks (4.60, 8.09, 119.66 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H LEU 24 OK 100 100 100 100 4.3-4.9 5986/81=98, 1570/1438=90...(5) Violated in 0 structures by 0.00 A. Peak 1577 from nnoeabs.peaks (4.14, 8.09, 108.32 ppm; 5.29 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 37 + H GLY 39 OK 100 100 100 100 3.8-4.5 5996=100, 3.6/1447=89...(7) HB3 SER 78 + HD22 ASN 79 OK 44 51 100 86 5.5-6.6 4.5/1154=71...(3) HA SER 78 - HD22 ASN 79 far 4 37 10 - 6.3-7.5 HB3 SER 72 - HD22 ASN 79 far 0 62 0 - 8.5-11.5 HA ASN 108 - H GLY 39 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1579 from nnoeabs.peaks (3.76, 8.49, 123.07 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H PHE 40 OK 100 100 100 100 4.1-4.2 6003=100, 153/1448=69...(14) HB3 SER 35 - H PHE 40 far 0 100 0 - 8.8-10.4 HD2 PRO 30 - H PHE 40 far 0 99 0 - 9.1-11.8 Violated in 10 structures by 0.02 A. Peak 1581 from nnoeabs.peaks (4.14, 8.49, 123.07 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + H PHE 40 OK 100 100 100 100 3.1-3.4 5997=98, 5998/937=54...(16) Violated in 0 structures by 0.00 A. Peak 1582 from nnoeabs.peaks (8.05, 8.49, 123.07 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 42 + H PHE 40 OK 99 100 100 99 3.6-4.7 1450/161=68, 1591/3.6=51...(11) Violated in 17 structures by 0.24 A. Peak 1583 from nnoeabs.peaks (3.60, 8.54, 122.77 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + H LEU 41 OK 100 100 100 100 4.4-5.0 3.6/161=77, 1.8/1584=74...(13) HA LEU 111 - H LEU 41 far 0 100 0 - 7.4-9.1 Violated in 14 structures by 0.17 A. Peak 1584 from nnoeabs.peaks (3.81, 8.54, 122.77 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H LEU 41 OK 100 100 100 100 4.7-5.5 1.8/1583=83, 3.6/161=81...(9) Violated in 19 structures by 0.32 A. Peak 1585 from nnoeabs.peaks (8.09, 8.54, 122.77 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 39 + H LEU 41 OK 99 100 100 99 4.0-4.8 1448/161=72, 153/1586=53...(10) Violated in 18 structures by 0.26 A. Peak 1586 from nnoeabs.peaks (3.76, 8.54, 122.77 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H LEU 41 OK 100 100 100 100 3.4-4.3 6005/944=62, 6003/161=61...(15) HD2 PRO 30 - H LEU 41 far 0 99 0 - 8.6-11.3 HB3 SER 13 - H LEU 41 far 0 99 0 - 9.5-12.4 Violated in 1 structures by 0.01 A. Peak 1587 from nnoeabs.peaks (4.14, 8.54, 122.77 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + H LEU 41 OK 100 100 100 100 3.7-4.5 1581/161=68, 5998/163=59...(10) Violated in 2 structures by 0.01 A. Peak 1588 from nnoeabs.peaks (7.50, 8.54, 122.77 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H LEU 41 OK 100 100 100 100 3.8-4.7 1596=100, 175/1450=84...(12) Violated in 0 structures by 0.00 A. Peak 1589 from nnoeabs.peaks (4.34, 8.05, 119.04 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H GLN 42 OK 100 100 100 100 4.3-5.2 6017=92, 3.6/1450=89...(8) HB THR 17 - H GLN 42 far 0 97 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 1591 from nnoeabs.peaks (3.60, 8.05, 119.04 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + H GLN 42 OK 100 100 100 100 3.6-4.5 6011=93, 1.8/1592=70...(12) HA LEU 111 - H GLN 42 far 0 100 0 - 6.6-8.2 HA2 GLY 48 - H GLN 42 far 0 78 0 - 9.7-13.2 Violated in 1 structures by 0.01 A. Peak 1592 from nnoeabs.peaks (3.81, 8.05, 119.04 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 39 + H GLN 42 OK 99 100 100 99 4.8-5.7 1.8/1591=86, 3.6/1582=66...(7) Violated in 20 structures by 0.77 A. Peak 1593 from nnoeabs.peaks (3.76, 8.05, 119.04 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 38 + H GLN 42 OK 100 100 100 100 3.7-4.6 6009=86, 1586/1450=60...(15) HB3 SER 13 - H GLN 42 far 0 99 0 - 9.8-12.8 Violated in 3 structures by 0.01 A. Peak 1595 from nnoeabs.peaks (3.64, 7.50, 118.06 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H ALA 43 OK 100 100 100 100 3.9-5.1 3.6/175=75, 1603/183=71...(10) HA LYS 46 - H ALA 43 far 0 99 0 - 6.1-7.1 Violated in 5 structures by 0.11 A. Peak 1596 from nnoeabs.peaks (8.54, 7.50, 118.06 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + H ALA 43 OK 100 100 100 100 3.8-4.7 1588=81, 1450/175=77...(12) H GLU 38 - H ALA 43 far 0 81 0 - 7.7-8.4 Violated in 3 structures by 0.01 A. Peak 1597 from nnoeabs.peaks (4.34, 7.50, 118.06 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H ALA 43 OK 100 100 100 100 3.6-4.2 6018=100, 6020/959=81...(6) HB THR 17 - H ALA 43 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1598 from nnoeabs.peaks (3.60, 7.50, 118.06 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + H ALA 43 OK 100 100 100 100 3.8-4.5 6016=71, 1.8/1599=68...(8) HA LEU 111 - H ALA 43 far 0 100 0 - 9.2-10.7 HA2 GLY 48 - H ALA 43 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1599 from nnoeabs.peaks (3.81, 7.50, 118.06 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 39 + H ALA 43 OK 99 100 100 99 4.8-5.5 1.8/1598=89, 1592/175=69...(6) Violated in 19 structures by 0.26 A. Peak 1600 from nnoeabs.peaks (7.78, 7.50, 118.06 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + H ALA 43 OK 100 100 100 100 3.6-4.4 1453/183=80, 6838/2.9=72...(9) H GLY 48 - H ALA 43 far 0 89 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1601 from nnoeabs.peaks (3.21, 7.95, 112.45 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H SER 44 OK 100 100 100 100 4.1-4.6 3.6/183=84, 3.0/1602=80...(12) Violated in 0 structures by 0.00 A. Peak 1602 from nnoeabs.peaks (8.05, 7.95, 112.45 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 42 + H SER 44 OK 99 100 100 99 4.1-4.4 175/183=69, 6817/185=57...(14) Violated in 17 structures by 0.11 A. Peak 1603 from nnoeabs.peaks (3.64, 7.95, 112.45 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H SER 44 OK 100 100 100 100 3.2-3.7 6023=69, 6027/963=49...(16) HA LYS 46 - H SER 44 far 0 99 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1604 from nnoeabs.peaks (4.34, 7.95, 112.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 40 + H SER 44 OK 99 100 100 99 3.8-5.0 6020/185=91, 6018/183=81...(5) HB THR 17 - H SER 44 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1605 from nnoeabs.peaks (3.92, 7.78, 117.28 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H LEU 45 OK 100 100 100 100 3.9-4.9 6035=100, 2.1/6838=89...(11) Violated in 1 structures by 0.00 A. Peak 1607 from nnoeabs.peaks (3.21, 7.78, 117.28 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 42 + H LEU 45 OK 100 100 100 100 3.1-4.0 6030=79, 6032/4.0=69...(11) HB3 PHE 83 - H LEU 45 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1608 from nnoeabs.peaks (3.64, 7.78, 117.28 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 41 + H LEU 45 OK 99 100 100 99 3.2-4.3 1603/1453=59...(12) HA LYS 46 + H LEU 45 OK 98 99 100 99 4.5-5.1 2.9/1454=79...(13) HA ILE 80 - H LEU 45 far 0 99 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1609 from nnoeabs.peaks (8.42, 8.25, 122.68 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 51 + H VAL 49 OK 99 100 100 99 4.0-4.8 1612=89, 219/1458=71...(6) H GLU 82 - H VAL 49 far 0 73 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 1612 from nnoeabs.peaks (8.25, 8.42, 117.45 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 49 + H LEU 51 OK 100 100 100 100 4.0-4.8 1609=100, 1458/219=75...(6) Violated in 0 structures by 0.00 A. Peak 1613 from nnoeabs.peaks (8.54, 8.42, 117.45 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H LEU 51 OK 100 100 100 100 3.8-4.6 1619=100, 1461/224=72...(8) Violated in 0 structures by 0.00 A. Peak 1614 from nnoeabs.peaks (3.39, 7.57, 116.46 ppm; 5.53 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H CYS 52 OK 100 100 100 100 3.9-5.0 3.6/224=87, 1620/1461=84...(9) HA2 GLY 86 - H CYS 52 far 0 85 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 1616 from nnoeabs.peaks (3.26, 7.57, 116.46 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: * HA VAL 49 + H CYS 52 OK 99 100 100 99 3.1-4.1 6037=77, 6041/1008=47...(10) Violated in 0 structures by 0.00 A. Peak 1617 from nnoeabs.peaks (8.94, 7.57, 116.46 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 54 + H CYS 52 OK 99 100 100 99 3.7-4.7 1462/1461=78...(12) Violated in 0 structures by 0.00 A. Peak 1619 from nnoeabs.peaks (8.42, 8.54, 120.08 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + H ARG 53 OK 100 100 100 100 3.8-4.6 1613=99, 224/1461=72...(8) H ILE 63 - H ARG 53 far 0 92 0 - 8.1-9.4 H GLU 82 - H ARG 53 far 0 73 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1620 from nnoeabs.peaks (3.39, 8.54, 120.08 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 50 + H ARG 53 OK 100 100 100 100 3.0-4.1 6044=83, 6047/4.0=50...(17) HA LEU 21 - H ARG 53 far 0 99 0 - 8.9-9.9 HA2 GLY 86 - H ARG 53 far 0 85 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1621 from nnoeabs.peaks (3.26, 8.54, 120.08 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H ARG 53 OK 100 100 100 100 3.4-5.0 6042=98, 3030/8407=79...(10) Violated in 0 structures by 0.00 A. Peak 1622 from nnoeabs.peaks (8.12, 8.54, 120.08 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + H ARG 53 OK 100 100 100 100 4.1-4.6 1629=100, 243/1462=90...(13) HD22 ASN 79 - H ARG 53 far 5 93 5 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 1623 from nnoeabs.peaks (4.22, 8.94, 121.12 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 26 + H LEU 54 OK 100 100 100 100 5.0-5.6 3.2/8231=72, 3.0/8389=68...(10) * HA CYS 52 + H LEU 54 OK 100 100 100 100 4.0-4.9 3.6/1462=85, 1630/243=74...(12) HA3 GLY 48 - H LEU 54 far 0 68 0 - 7.7-9.2 HA ILE 22 - H LEU 54 far 0 99 0 - 8.9-10.2 HA VAL 66 - H LEU 54 far 0 99 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1624 from nnoeabs.peaks (7.57, 8.94, 121.12 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H CYS 52 + H LEU 54 OK 100 100 100 100 3.7-4.7 1617=100, 1461/1462=81...(12) H ARG 57 + H LEU 54 OK 78 78 100 99 4.6-5.1 1639/3.0=59...(11) HE3 TRP 20 - H LEU 54 far 0 78 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1625 from nnoeabs.peaks (3.56, 8.94, 121.12 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + H LEU 54 OK 100 100 100 100 3.2-4.0 6051=74, 6052/1019=51...(14) HA2 GLY 48 - H LEU 54 far 0 78 0 - 7.5-9.4 HB2 ASP 47 - H LEU 54 far 0 85 0 - 9.1-11.4 HD2 PRO 60 - H LEU 54 far 0 97 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1626 from nnoeabs.peaks (3.39, 8.94, 121.12 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H LEU 54 OK 100 100 100 100 3.8-4.6 6049=86, 1620/1462=70...(13) HA LEU 21 - H LEU 54 far 0 99 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 1627 from nnoeabs.peaks (7.62, 8.94, 121.12 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 54 OK 100 100 100 100 3.8-4.6 250/243=72, 1635/3.6=64...(13) H ARG 57 + H LEU 54 OK 60 63 100 95 4.6-5.1 1639/3.0=45, 4.6/1634=40...(12) Violated in 0 structures by 0.00 A. Peak 1628 from nnoeabs.peaks (3.89, 8.12, 118.27 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + H LEU 55 OK 100 100 100 100 4.3-4.6 3.6/243=86, 6064=80...(10) HB THR 62 - H LEU 55 far 0 65 0 - 6.7-8.4 HB3 ASN 79 - H LEU 55 far 0 100 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 1629 from nnoeabs.peaks (8.54, 8.12, 118.27 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + H LEU 55 OK 100 100 100 100 4.1-4.6 1462/243=77, 1622=68...(13) H GLY 86 - H LEU 55 far 0 90 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1630 from nnoeabs.peaks (4.22, 8.12, 118.27 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.99: * HA CYS 52 + H LEU 55 OK 99 100 100 99 3.3-4.2 6058=59, 3.6/1629=48...(10) HA VAL 26 - H LEU 55 far 0 100 0 - 7.6-8.1 HA3 GLY 48 - H LEU 55 far 0 68 0 - 8.8-10.1 HA VAL 66 - H LEU 55 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1631 from nnoeabs.peaks (3.56, 8.12, 118.27 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 51 + H LEU 55 OK 99 100 100 99 4.1-5.0 1625/243=60, 6056=60...(12) HD2 PRO 60 - H LEU 55 far 0 97 0 - 7.9-9.6 HA2 GLY 48 - H LEU 55 far 0 78 0 - 8.5-10.2 HA ASN 118 - H LEU 55 far 0 97 0 - 8.9-10.2 Violated in 10 structures by 0.12 A. Peak 1632 from nnoeabs.peaks (7.59, 8.12, 118.27 ppm; 3.87 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 57 + H LEU 55 OK 98 100 100 98 3.8-4.1 1637/3.0=52, 1639/3.6=45...(17) H CYS 52 + H LEU 55 OK 73 78 100 93 4.7-5.3 3.0/1630=53, 3.6/1631=44...(8) H GLU 56 + H LEU 55 OK 62 63 100 99 2.5-2.9 250=63, 4.2/1027=48...(15) Violated in 0 structures by 0.00 A. Peak 1634 from nnoeabs.peaks (8.94, 7.62, 116.71 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H GLU 56 OK 100 100 100 100 3.8-4.6 243/250=87, 3.6/1635=80...(13) Violated in 0 structures by 0.00 A. Peak 1635 from nnoeabs.peaks (3.89, 7.62, 116.71 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 53 + H GLU 56 OK 99 100 100 99 3.1-3.7 6065=63, 6069/3.7=54...(16) HB THR 62 - H GLU 56 poor 13 65 20 - 5.5-6.4 HB3 ASN 79 - H GLU 56 far 0 100 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1637 from nnoeabs.peaks (4.06, 7.59, 117.24 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.98: * HA LEU 55 + H ARG 57 OK 98 100 100 98 3.5-4.2 8573/1466=58, 6077=47...(13) Violated in 0 structures by 0.00 A. Peak 1638 from nnoeabs.peaks (8.12, 7.59, 117.24 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H ARG 57 OK 100 100 100 100 3.8-4.1 3.0/1637=84, 3.6/1639=75...(17) Violated in 0 structures by 0.00 A. Peak 1639 from nnoeabs.peaks (3.75, 7.59, 117.24 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 54 + H ARG 57 OK 100 100 100 100 3.3-3.7 6073/1039=60, 6072=57...(12) HA CYS 87 - H ARG 57 far 0 97 0 - 9.1-10.6 HA3 GLY 86 - H ARG 57 far 0 68 0 - 9.2-12.2 HB3 SER 90 - H ARG 57 far 0 93 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1640 from nnoeabs.peaks (3.89, 7.59, 117.24 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 53 + H ARG 57 OK 99 100 100 99 4.2-5.0 6505/7032=54...(14) HB THR 62 - H ARG 57 far 0 65 0 - 7.0-7.6 Violated in 8 structures by 0.07 A. Peak 1643 from nnoeabs.peaks (3.74, 7.40, 122.83 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 73 + H GLU 75 OK 96 100 100 96 3.9-4.7 3.6/352=64, 1648/356=63...(8) Violated in 8 structures by 0.05 A. Peak 1645 from nnoeabs.peaks (8.51, 7.40, 122.83 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + H GLU 75 OK 100 100 100 100 3.9-4.2 1479/356=83, 1652/3.6=71...(8) Violated in 0 structures by 0.00 A. Peak 1646 from nnoeabs.peaks (3.95, 7.56, 117.77 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: * HA SER 74 + H CYS 76 OK 98 100 100 98 4.0-4.6 3.6/356=65, 1652/1479=53...(10) Violated in 13 structures by 0.10 A. Peak 1647 from nnoeabs.peaks (8.35, 7.56, 117.77 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * H SER 74 + H CYS 76 OK 99 100 100 99 3.9-4.3 2.9/1646=71, 352/356=69...(12) H VAL 115 + H SER 113 OK 66 66 100 99 3.8-4.7 580/576=54, 1770/3.6=48...(13) H ILE 80 - H CYS 76 far 0 63 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1648 from nnoeabs.peaks (3.74, 7.56, 117.77 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 73 + H CYS 76 OK 99 100 100 99 3.0-4.0 6079=68, 1643/356=50...(9) HB3 SER 13 - H SER 113 far 0 68 0 - 7.4-9.8 HA GLU 38 - H SER 113 far 0 80 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1649 from nnoeabs.peaks (8.07, 7.56, 117.77 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: * H SER 78 + H CYS 76 OK 99 100 100 99 3.9-4.2 1656=70, 366/1479=63...(10) Violated in 3 structures by 0.00 A. Peak 1651 from nnoeabs.peaks (7.40, 8.51, 117.70 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + H LEU 77 OK 100 100 100 100 3.9-4.2 1645=100, 356/1479=86...(8) HD21 ASN 79 + H LEU 77 OK 72 97 100 74 4.8-6.6 1153/1661=55...(3) H SER 72 - H LEU 77 far 0 76 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 1652 from nnoeabs.peaks (3.95, 8.51, 117.70 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H LEU 77 OK 100 100 100 100 3.2-4.0 6086=67, 7298/1144=58...(9) Violated in 0 structures by 0.00 A. Peak 1653 from nnoeabs.peaks (3.74, 8.51, 117.70 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H LEU 77 OK 100 100 100 100 4.0-5.3 6084=88, 1648/1479=70...(9) Violated in 6 structures by 0.07 A. Peak 1655 from nnoeabs.peaks (4.36, 8.07, 113.93 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H SER 78 OK 100 100 100 100 4.1-4.7 3.6/366=71, 1662/373=70...(5) Violated in 3 structures by 0.01 A. Peak 1656 from nnoeabs.peaks (7.56, 8.07, 113.93 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + H SER 78 OK 100 100 100 100 3.9-4.2 1649=100, 1479/366=76...(10) H CYS 52 - H SER 78 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1657 from nnoeabs.peaks (3.58, 8.07, 113.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H SER 78 OK 100 100 100 100 3.0-3.5 6093=91, 6094/1147=55...(12) HA2 GLY 48 - H SER 78 far 5 100 5 - 5.7-8.1 HD2 PRO 70 - H SER 78 far 0 68 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 1658 from nnoeabs.peaks (3.95, 8.07, 113.93 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H SER 78 OK 100 100 100 100 4.1-4.7 6091=61, 1652/366=60...(10) Violated in 11 structures by 0.04 A. Peak 1659 from nnoeabs.peaks (8.37, 8.07, 113.93 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + H SER 78 OK 100 100 100 100 4.0-4.3 1666=84, 1482/373=77...(6) H SER 74 - H SER 78 far 6 63 10 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 1661 from nnoeabs.peaks (8.51, 7.84, 119.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 77 + H ASN 79 OK 98 100 100 98 4.2-4.7 366/373=79, 3.6/1662=74...(5) H LEU 84 - H ASN 79 far 0 93 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1662 from nnoeabs.peaks (4.36, 7.84, 119.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: * HA CYS 76 + H ASN 79 OK 96 100 100 96 4.0-4.4 6100=57, 1655/373=41...(10) Violated in 20 structures by 0.46 A. Peak 1663 from nnoeabs.peaks (3.58, 7.84, 119.43 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 75 + H ASN 79 OK 99 100 100 99 3.9-5.4 1657/373=56, 6094/375=56...(9) HA2 GLY 48 + H ASN 79 OK 62 100 75 82 3.8-6.1 7373/1152=43...(8) HD2 PRO 70 - H ASN 79 far 0 68 0 - 6.6-8.6 HA LEU 51 - H ASN 79 far 0 71 0 - 9.1-9.9 Violated in 11 structures by 0.20 A. Peak 1664 from nnoeabs.peaks (9.06, 7.84, 119.43 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ASN 79 OK 100 100 100 100 4.2-4.9 1483/1482=77...(11) Violated in 5 structures by 0.01 A. Peak 1665 from nnoeabs.peaks (4.17, 8.37, 119.47 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 78 + H ILE 80 OK 100 100 100 100 3.8-4.7 3.6/1482=82, 2.9/1659=73...(8) HA PHE 83 - H ILE 80 far 0 83 0 - 7.3-8.1 HA PRO 68 - H ILE 80 far 0 85 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1666 from nnoeabs.peaks (8.07, 8.37, 119.47 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H ILE 80 OK 100 100 100 100 4.0-4.3 1659=100, 373/1482=83...(6) Violated in 0 structures by 0.00 A. Peak 1667 from nnoeabs.peaks (3.84, 8.37, 119.47 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 77 + H ILE 80 OK 99 100 100 99 2.9-3.4 6107=59, 7411/4097=53...(10) Violated in 0 structures by 0.00 A. Peak 1668 from nnoeabs.peaks (4.36, 8.37, 119.47 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H ILE 80 OK 100 100 100 100 4.9-5.8 6105=100, 1662/1482=97...(7) Violated in 0 structures by 0.00 A. Peak 1669 from nnoeabs.peaks (8.45, 8.37, 119.47 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.97: * H GLU 82 + H ILE 80 OK 97 100 100 97 3.7-4.2 1676=56, 390/1483=50...(13) H LEU 51 - H ILE 80 far 0 73 0 - 6.4-7.2 Violated in 16 structures by 0.15 A. Peak 1670 from nnoeabs.peaks (4.55, 9.06, 117.40 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 79 + H ARG 81 OK 100 100 100 100 4.3-5.2 3.5/1483=85, 6119/390=77...(6) HA GLU 82 + H ARG 81 OK 98 100 100 98 5.0-5.5 2.9/390=93, 3.6/1681=67 HA ASN 99 - H ARG 81 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1673 from nnoeabs.peaks (3.84, 9.06, 117.40 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H ARG 81 OK 100 100 100 100 3.7-4.4 6110=84, 1667/1483=75...(9) Violated in 0 structures by 0.00 A. Peak 1676 from nnoeabs.peaks (8.37, 8.45, 124.13 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H GLU 82 OK 100 100 100 100 3.7-4.2 1669=100, 1483/390=70...(14) Violated in 0 structures by 0.00 A. Peak 1677 from nnoeabs.peaks (4.55, 8.45, 124.13 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 82 + H GLU 82 OK 100 100 100 100 2.7-2.9 2.9=100 * HA ASN 79 + H GLU 82 OK 95 100 100 95 3.2-3.9 6119=55, 3.5/1669=42...(13) Violated in 0 structures by 0.00 A. Peak 1678 from nnoeabs.peaks (4.17, 8.45, 124.13 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 78 + H GLU 82 OK 99 100 100 99 4.0-4.5 6114/4.3=65, 7437/390=59...(10) HA PHE 83 + H GLU 82 OK 81 83 100 98 5.2-5.5 3.0/398=84, 3.6/1686=66...(7) Violated in 0 structures by 0.00 A. Peak 1681 from nnoeabs.peaks (9.06, 7.84, 121.12 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H PHE 83 OK 100 100 100 100 4.2-4.9 390/398=81, 3.6/1682=72...(12) Violated in 0 structures by 0.00 A. Peak 1682 from nnoeabs.peaks (3.64, 7.84, 121.12 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + H PHE 83 OK 100 100 100 100 3.5-4.2 6127/1178=61...(15) Violated in 0 structures by 0.00 A. Peak 1683 from nnoeabs.peaks (4.55, 7.84, 121.12 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 82 + H PHE 83 OK 100 100 100 100 3.4-3.6 3.6=100 * HA ASN 79 + H PHE 83 OK 99 100 100 99 3.9-5.0 6119/398=57, 6124=50...(14) HA THR 95 - H PHE 83 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 1684 from nnoeabs.peaks (8.75, 7.84, 121.12 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H PHE 83 OK 100 100 100 100 4.0-4.6 411/1486=86, 1692/3.6=76...(10) Violated in 0 structures by 0.00 A. Peak 1685 from nnoeabs.peaks (4.54, 8.49, 120.20 ppm; 5.31 A): 3 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H LEU 84 OK 100 100 100 100 4.1-4.9 3.6/1486=90, 2.9/1686=87...(5) HA ASN 79 + H LEU 84 OK 51 100 55 93 6.3-7.1 6119/1686=71...(3) HA THR 95 + H LEU 84 OK 24 100 25 94 6.5-7.7 7623/4260=74, ~7628=47...(4) Violated in 0 structures by 0.00 A. Peak 1686 from nnoeabs.peaks (8.45, 8.49, 120.20 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.96: * H GLU 82 + H LEU 84 OK 96 100 100 96 3.8-4.4 398/1486=65, 3.6/1687=53...(11) H LEU 51 - H LEU 84 far 0 73 0 - 8.1-9.4 H ILE 63 - H LEU 84 far 0 98 0 - 9.4-10.7 Violated in 8 structures by 0.04 A. Peak 1687 from nnoeabs.peaks (3.99, 8.49, 120.20 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H LEU 84 OK 100 100 100 100 2.9-3.6 6133=98, 7433/1189=61...(14) Violated in 0 structures by 0.00 A. Peak 1688 from nnoeabs.peaks (3.64, 8.49, 120.20 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + H LEU 84 OK 100 100 100 100 4.1-5.3 6131=100, 1682/1486=76...(10) Violated in 2 structures by 0.02 A. Peak 1689 from nnoeabs.peaks (8.56, 8.49, 120.20 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 86 + H LEU 84 OK 98 100 100 98 3.6-4.3 1696=80, 418/411=53...(7) H ARG 53 - H LEU 84 far 0 90 0 - 9.1-10.0 Violated in 9 structures by 0.06 A. Peak 1691 from nnoeabs.peaks (7.84, 8.75, 122.77 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 83 + H ARG 85 OK 100 100 100 100 4.0-4.6 1684=93, 1486/411=84...(10) H GLY 88 + H ARG 85 OK 92 93 100 99 4.4-5.2 1708/3.0=81, 1709/3.6=63...(6) H ASN 79 - H ARG 85 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1692 from nnoeabs.peaks (4.54, 8.75, 122.77 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H ARG 85 OK 100 100 100 100 3.4-4.4 6140=95, 1698/418=47...(8) HA THR 95 - H ARG 85 far 0 100 0 - 7.0-8.2 HA ASN 79 - H ARG 85 far 0 100 0 - 7.7-8.3 Violated in 2 structures by 0.01 A. Peak 1693 from nnoeabs.peaks (3.99, 8.75, 122.77 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 81 + H ARG 85 OK 100 100 100 100 3.3-4.3 6138=92, 1687/411=65...(9) HA THR 62 - H ARG 85 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1694 from nnoeabs.peaks (8.30, 8.75, 122.77 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H ARG 85 OK 100 100 100 100 4.3-4.8 1701=100, 1489/418=81...(11) Violated in 0 structures by 0.00 A. Peak 1695 from nnoeabs.peaks (3.50, 8.56, 108.05 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H GLY 86 OK 100 100 100 100 4.0-4.9 2.9/1689=80, 3.6/418=76...(8) HB2 PHE 83 + H GLY 86 OK 83 90 100 92 5.2-6.1 4.5/1689=58, 3.0/6147=58...(5) Violated in 1 structures by 0.00 A. Peak 1696 from nnoeabs.peaks (8.49, 8.56, 108.05 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H GLY 86 OK 100 100 100 100 3.6-4.3 1689=100, 411/418=61...(7) Violated in 2 structures by 0.01 A. Peak 1697 from nnoeabs.peaks (4.15, 8.56, 108.05 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 83 + H GLY 86 OK 100 100 100 100 3.2-4.1 6147=70, 6148/1489=68...(10) HA ILE 63 + H GLY 86 OK 24 97 45 55 5.5-6.8 7109/7506=26...(4) HA GLU 56 - H GLY 86 far 0 81 0 - 9.3-10.5 HA SER 78 - H GLY 86 far 0 83 0 - 9.5-10.0 HB2 SER 113 - H GLY 86 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1698 from nnoeabs.peaks (4.54, 8.56, 108.05 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 82 + H GLY 86 OK 99 100 100 99 3.3-4.6 6145=91, 1692/418=67...(8) HA THR 95 - H GLY 86 far 0 100 0 - 7.8-9.3 HA ASN 79 - H GLY 86 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 1699 from nnoeabs.peaks (7.86, 8.56, 108.05 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 88 + H GLY 86 OK 100 100 100 100 3.6-4.3 1706/3.0=83, 1707=76...(11) H PHE 83 + H GLY 86 OK 92 93 100 98 4.5-4.8 1486/1689=66...(9) Violated in 0 structures by 0.00 A. Peak 1700 from nnoeabs.peaks (3.93, 8.30, 120.51 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H CYS 87 OK 100 100 100 100 4.8-5.1 6156=89, 3.6/1489=81...(8) HB THR 62 + H CYS 87 OK 39 89 50 88 5.9-7.4 2.1/7526=71...(6) Violated in 1 structures by 0.00 A. Peak 1701 from nnoeabs.peaks (8.75, 8.30, 120.51 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H CYS 87 OK 100 100 100 100 4.3-4.8 1694=92, 418/1489=78...(11) Violated in 0 structures by 0.00 A. Peak 1702 from nnoeabs.peaks (3.50, 8.30, 120.51 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H CYS 87 OK 100 100 100 100 3.6-4.4 6150=78, 6153/1204=55...(13) HB2 PHE 83 + H CYS 87 OK 64 90 80 88 4.9-6.1 3.0/6148=65, 2.5/7517=49...(6) Violated in 1 structures by 0.01 A. Peak 1703 from nnoeabs.peaks (4.15, 8.30, 120.51 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 83 + H CYS 87 OK 100 100 100 100 3.4-3.9 6148=100, 6147/1489=53...(11) HA ILE 63 - H CYS 87 far 0 97 0 - 6.8-8.0 HB2 SER 113 - H CYS 87 far 0 100 0 - 8.3-10.0 HA GLU 56 - H CYS 87 far 0 81 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1704 from nnoeabs.peaks (7.96, 8.30, 120.51 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + H CYS 87 OK 100 100 100 100 4.0-4.2 1712=95, 433/429=80...(13) H ARG 92 + H CYS 87 OK 38 100 50 76 5.9-6.7 6164/3.0=34, 1491/429=26...(6) HE ARG 85 - H CYS 87 far 7 71 10 - 5.6-9.4 Violated in 0 structures by 0.00 A. Peak 1705 from nnoeabs.peaks (3.40, 7.86, 106.36 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H GLY 88 OK 100 100 100 100 4.1-4.7 1.8/1706=100, 3.6/429=87...(7) Violated in 0 structures by 0.00 A. Peak 1706 from nnoeabs.peaks (3.72, 7.86, 106.36 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.91: * HA3 GLY 86 + H GLY 88 OK 91 100 100 91 4.2-4.7 428/429=51, 1.8/1705=33...(8) HB3 SER 90 - H GLY 88 far 0 96 0 - 6.1-7.0 Violated in 20 structures by 0.82 A. Peak 1707 from nnoeabs.peaks (8.56, 7.86, 106.36 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + H GLY 88 OK 100 100 100 100 3.6-4.3 3.0/1706=91, 1489/429=85...(11) H GLU 94 - H GLY 88 far 0 83 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1708 from nnoeabs.peaks (3.93, 7.86, 106.36 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.97: * HA ARG 85 + H GLY 88 OK 97 100 100 97 3.5-4.0 6157=75, 1715/433=41...(6) HB THR 62 - H GLY 88 far 0 89 0 - 7.8-9.3 Violated in 5 structures by 0.02 A. Peak 1709 from nnoeabs.peaks (3.50, 7.86, 106.36 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H GLY 88 OK 100 100 100 100 3.7-4.5 6153/432=64, 6150/429=61...(12) HB2 PHE 83 - H GLY 88 far 0 90 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 1710 from nnoeabs.peaks (7.72, 7.86, 106.36 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: * H SER 90 + H GLY 88 OK 100 100 100 100 3.8-4.2 1718=100, 438/7550=70...(13) H LEU 91 + H GLY 88 OK 67 73 100 91 4.5-4.9 4.6/1718=47, 6165/430=29...(11) Violated in 0 structures by 0.00 A. Peak 1711 from nnoeabs.peaks (3.76, 7.96, 121.48 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.99: * HA CYS 87 + H ALA 89 OK 97 100 100 97 3.7-4.1 430/433=61, 3.0/1712=42...(15) HB3 SER 90 + H ALA 89 OK 67 73 100 91 4.6-5.1 7577/2.9=43, 3.8/436=30...(13) HB3 SER 13 - H LEU 114 far 0 88 0 - 6.6-9.2 HA GLU 38 - H LEU 114 far 0 90 0 - 9.1-10.6 Violated in 5 structures by 0.01 A. Peak 1712 from nnoeabs.peaks (8.30, 7.96, 121.48 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + H ALA 89 OK 100 100 100 100 4.0-4.2 429/433=82, 1704=73...(14) H THR 62 - H ALA 89 far 0 76 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1714 from nnoeabs.peaks (3.72, 7.96, 121.48 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 86 + H ALA 89 OK 99 100 100 99 3.4-4.7 1706/433=61...(10) HB3 SER 90 + H ALA 89 OK 91 96 100 96 4.6-5.1 7577/2.9=61, 1721/4.5=40...(10) HB2 TRP 20 - H LEU 114 far 0 76 0 - 8.9-10.7 Violated in 16 structures by 0.12 A. Peak 1715 from nnoeabs.peaks (3.93, 7.96, 121.48 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: * HA ARG 85 + H ALA 89 OK 97 100 100 97 4.0-5.3 1708/433=74, 6158=58...(6) HB THR 62 - H ALA 89 far 0 89 0 - 7.4-8.5 Violated in 7 structures by 0.11 A. Peak 1716 from nnoeabs.peaks (3.81, 7.72, 110.55 ppm; 3.49 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 90 + H SER 90 OK 93 96 100 98 2.3-2.6 3.8=77, 1.8/4368=44...(13) * HA2 GLY 88 + H SER 90 OK 83 100 100 83 4.3-4.9 3.0/1718=40, 4.3/438=40...(10) HA3 GLY 88 + H SER 90 OK 83 100 100 83 4.3-4.8 3.0/1718=40, 4.3/438=40...(10) Violated in 0 structures by 0.00 A. Peak 1717 from nnoeabs.peaks (3.81, 7.72, 110.55 ppm; 3.49 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 90 + H SER 90 OK 88 90 100 97 2.3-2.6 3.8=77, 1.8/4368=44...(13) HA2 GLY 88 + H SER 90 OK 83 100 100 83 4.3-4.9 3.0/1718=40, 4.3/438=40...(10) * HA3 GLY 88 + H SER 90 OK 83 100 100 83 4.3-4.8 3.0/1718=40, 4.3/438=40...(10) Violated in 0 structures by 0.00 A. Peak 1718 from nnoeabs.peaks (7.86, 7.72, 110.55 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 88 + H SER 90 OK 99 100 100 99 3.8-4.2 7550/438=66, 433/4.5=55...(14) H PHE 83 - H SER 90 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1719 from nnoeabs.peaks (3.76, 7.72, 110.55 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.98: * HA CYS 87 + H SER 90 OK 93 100 100 93 3.0-3.3 6166/3.8=49, 430/1718=32...(17) HB3 SER 90 + H SER 90 OK 66 73 100 91 2.8-3.1 3.8=63, 1.8/4364=37...(11) Violated in 0 structures by 0.00 A. Peak 1720 from nnoeabs.peaks (3.40, 7.72, 110.55 ppm; 5.76 A): 1 out of 1 assignment used, quality = 0.99: * HA2 GLY 86 + H SER 90 OK 99 100 100 99 4.0-5.2 6162/438=88...(8) Violated in 0 structures by 0.00 A. Peak 1721 from nnoeabs.peaks (3.72, 7.72, 110.55 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.88: HB3 SER 90 + H SER 90 OK 88 96 100 92 2.8-3.1 3.8=64, 1.8/4364=37...(8) ! HA3 GLY 86 - H SER 90 poor 16 100 20 79 4.1-5.2 7512/438=34...(8) Violated in 0 structures by 0.00 A. Peak 1723 from nnoeabs.peaks (6.97, 8.79, 113.48 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 101 + H ASN 99 OK 100 100 100 100 3.8-4.4 1728=88, 495/1502=81...(9) Violated in 0 structures by 0.00 A. Peak 1724 from nnoeabs.peaks (4.13, 8.22, 121.30 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 98 + H ASP 100 OK 99 100 100 99 3.9-4.7 3.6/1502=83, 1729/495=67...(10) HB2 SER 113 - H ASP 100 far 0 90 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1725 from nnoeabs.peaks (9.21, 8.22, 121.30 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 98 + H ASP 100 OK 99 100 100 99 4.1-4.8 1501/1502=71...(9) H ASP 97 + H ASP 100 OK 98 100 100 98 3.8-4.4 1256/7649=66...(8) Violated in 0 structures by 0.00 A. Peak 1726 from nnoeabs.peaks (8.48, 8.22, 121.30 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 102 + H ASP 100 OK 100 100 100 100 4.2-4.4 1732=100, 1504/495=86...(7) H SER 13 - H MET 11 lone 1 69 60 1 4.3-7.6 H GLN 16 - H MET 11 far 0 52 0 - 6.9-9.9 H GLY 2 - H MET 11 far 0 91 0 - 7.4-28.0 Violated in 0 structures by 0.00 A. Peak 1727 from nnoeabs.peaks (4.56, 6.97, 115.79 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 99 + H LEU 101 OK 100 100 100 100 3.9-4.4 6178=100, 3.6/495=80...(8) HA THR 95 - H LEU 101 far 0 99 0 - 9.5-10.5 HA ASP 47 - H LEU 101 far 0 76 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1728 from nnoeabs.peaks (8.79, 6.97, 115.79 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + H LEU 101 OK 100 100 100 100 3.8-4.4 1723=100, 1502/495=85...(9) Violated in 0 structures by 0.00 A. Peak 1729 from nnoeabs.peaks (4.13, 6.97, 115.79 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 98 + H LEU 101 OK 100 100 100 100 3.2-3.8 2.1/7566=67...(16) HB2 SER 113 - H LEU 101 far 0 90 0 - 8.5-10.4 HA ASN 108 - H LEU 101 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1730 from nnoeabs.peaks (7.89, 6.97, 115.79 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H LEU 101 OK 100 100 100 100 3.8-4.2 1736=99, 506/1504=79...(7) Violated in 0 structures by 0.00 A. Peak 1731 from nnoeabs.peaks (4.35, 8.48, 119.10 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 100 + H TYR 102 OK 100 100 100 100 4.8-5.2 3.6/1504=98, 2.9/1732=92 HA GLN 105 - H TYR 102 far 0 63 0 - 8.0-8.5 HA CYS 76 - H TYR 102 far 0 99 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1732 from nnoeabs.peaks (8.22, 8.48, 119.10 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 100 + H TYR 102 OK 100 100 100 100 4.2-4.4 1726=87, 495/1504=81...(7) H VAL 49 - H TYR 102 far 0 63 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1733 from nnoeabs.peaks (4.56, 8.48, 119.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + H TYR 102 OK 100 100 100 100 3.3-3.9 6179=100, 6182/1281=66...(11) HA ASP 47 - H TYR 102 far 0 76 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 1734 from nnoeabs.peaks (4.13, 8.48, 119.10 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 98 + H TYR 102 OK 100 100 100 100 3.5-4.0 6177=100, 1729/1504=84...(12) Violated in 0 structures by 0.00 A. Peak 1735 from nnoeabs.peaks (4.49, 7.89, 110.72 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: * HA LEU 101 + H GLN 103 OK 97 100 100 97 4.5-5.2 3.6/506=73, 8568/1506=68 Violated in 18 structures by 0.22 A. Peak 1736 from nnoeabs.peaks (6.97, 7.89, 110.72 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 101 + H GLN 103 OK 100 100 100 100 3.8-4.2 1730=100, 1504/506=80...(7) QE PHE 107 - H GLN 103 far 0 89 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1737 from nnoeabs.peaks (4.35, 7.89, 110.72 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.85: * HA ASP 100 + H GLN 103 OK 85 100 100 85 4.3-4.7 7689/7765=49...(4) HA GLN 105 - H GLN 103 far 0 63 0 - 6.2-6.7 HA CYS 76 - H GLN 103 far 0 99 0 - 9.8-11.3 Violated in 17 structures by 0.14 A. Peak 1738 from nnoeabs.peaks (4.56, 7.89, 110.72 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + H GLN 103 OK 100 100 100 100 2.5-3.3 6184=70, 6182/509=51...(11) HA ASP 47 - H GLN 103 far 0 76 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1739 from nnoeabs.peaks (7.48, 8.95, 121.79 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + H PHE 107 OK 100 100 100 100 4.2-4.7 1742=99, 1741/3.0=85...(7) H GLY 104 - H PHE 107 poor 15 100 40 37 6.3-7.4 7777/4.5=22, 6192/3.0=19 H ALA 43 - H PHE 107 far 0 85 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1740 from nnoeabs.peaks (6.79, 8.84, 116.35 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H ASN 108 OK 100 100 100 100 4.0-4.3 1745=85, 1512/1511=84...(6) HE21 GLN 42 - H ASN 108 far 0 71 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 1741 from nnoeabs.peaks (4.01, 7.48, 119.90 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 107 + H LYS 109 OK 99 100 100 99 3.6-4.3 3.6/1511=63...(7) Violated in 2 structures by 0.01 A. Peak 1742 from nnoeabs.peaks (8.95, 7.48, 119.90 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + H LYS 109 OK 100 100 100 100 4.2-4.7 1739=87, 3.0/1741=85...(7) Violated in 0 structures by 0.00 A. Peak 1743 from nnoeabs.peaks (7.70, 7.48, 119.90 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H LYS 109 OK 100 100 100 100 4.3-4.8 1513/1512=76, 1749=67...(6) Violated in 17 structures by 0.15 A. Peak 1744 from nnoeabs.peaks (4.14, 6.79, 121.06 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H VAL 110 OK 100 100 100 100 4.0-4.3 6197=87, 3.6/1512=79...(9) HB2 SER 113 + H VAL 110 OK 84 97 90 96 4.7-6.3 6214/3.0=65, ~6215=49...(8) HA ALA 98 - H VAL 110 far 0 99 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1745 from nnoeabs.peaks (8.84, 6.79, 121.06 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H VAL 110 OK 100 100 100 100 4.0-4.3 1740=100, 1511/1512=89...(6) Violated in 0 structures by 0.00 A. Peak 1746 from nnoeabs.peaks (4.01, 6.79, 121.06 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + H VAL 110 OK 100 100 100 100 2.9-3.2 6193=81, 7811/1336=61...(9) HA ALA 14 - H VAL 110 far 0 92 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1747 from nnoeabs.peaks (8.03, 6.79, 121.06 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + H VAL 110 OK 100 100 100 100 3.9-4.5 1754=100, 565/1513=79...(12) H GLN 42 - H VAL 110 far 0 85 0 - 7.9-9.8 H THR 116 - H VAL 110 far 0 92 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1748 from nnoeabs.peaks (4.05, 7.70, 118.61 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 109 + H LEU 111 OK 100 100 100 100 4.7-5.2 6204=100, 3.6/1513=86...(5) HA SER 112 + H LEU 111 OK 98 99 100 99 5.4-5.6 3.0/565=93, 3.6/1752=73...(6) Violated in 0 structures by 0.00 A. Peak 1749 from nnoeabs.peaks (7.48, 7.70, 118.61 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + H LEU 111 OK 100 100 100 100 4.3-4.8 1743=100, 1512/1513=89...(6) H ALA 43 - H LEU 111 far 0 85 0 - 9.2-10.3 H GLY 104 - H LEU 111 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1750 from nnoeabs.peaks (4.14, 7.70, 118.61 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H LEU 111 OK 100 100 100 100 3.7-4.1 6198=79, 6201/1340=75...(10) HB2 SER 113 + H LEU 111 OK 86 97 95 93 4.8-6.0 5048/1752=57...(7) HA ALA 98 - H LEU 111 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1751 from nnoeabs.peaks (4.01, 7.70, 118.61 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + H LEU 111 OK 100 100 100 100 3.8-4.3 6196=89, 1746/1513=71...(6) HA ALA 14 - H LEU 111 far 0 92 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1752 from nnoeabs.peaks (7.58, 7.70, 118.61 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H SER 113 + H LEU 111 OK 100 100 100 100 4.0-4.5 1759=80, 572/565=74...(11) HE3 TRP 20 - H LEU 111 far 0 60 0 - 9.6-10.6 Violated in 8 structures by 0.03 A. Peak 1753 from nnoeabs.peaks (2.98, 8.03, 112.26 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H SER 112 OK 100 100 100 100 4.4-4.9 6211=92, 3.5/565=84...(7) Violated in 0 structures by 0.00 A. Peak 1754 from nnoeabs.peaks (6.79, 8.03, 112.26 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H SER 112 OK 100 100 100 100 3.9-4.5 1747=85, 1513/565=73...(12) HE21 GLN 42 - H SER 112 far 0 71 0 - 10.0-13.6 Violated in 2 structures by 0.01 A. Peak 1755 from nnoeabs.peaks (4.05, 8.03, 112.26 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: HA SER 112 + H SER 112 OK 99 99 100 100 2.7-2.8 3.0=100 * HA LYS 109 + H SER 112 OK 79 100 100 79 3.8-4.4 6205=29, 6210/572=27...(6) Violated in 0 structures by 0.00 A. Peak 1756 from nnoeabs.peaks (4.14, 8.03, 112.26 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 108 + H SER 112 OK 99 100 100 99 3.7-4.3 6203=66, 6201/568=63...(8) HB2 SER 113 + H SER 112 OK 80 97 90 91 4.6-5.6 5048/572=62, 578/1764=33...(7) Violated in 5 structures by 0.01 A. Peak 1758 from nnoeabs.peaks (3.61, 7.58, 117.75 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 111 + H SER 113 OK 99 100 100 99 4.0-4.5 3.6/572=62, 2.9/1752=53...(13) HA GLU 75 + H CYS 76 OK 66 66 100 100 3.4-3.5 3.6=100 HA2 GLY 48 - H CYS 76 far 0 59 0 - 6.0-9.5 HD2 PRO 70 - H CYS 76 far 0 91 0 - 6.6-8.1 HA VAL 115 - H SER 113 far 0 97 0 - 6.6-7.3 HA LYS 46 - H CYS 76 far 0 47 0 - 8.2-10.1 HA ILE 80 - H CYS 76 far 0 50 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1759 from nnoeabs.peaks (7.70, 7.58, 117.75 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + H SER 113 OK 100 100 100 100 4.0-4.5 1752=100, 565/572=82...(11) HE21 GLN 103 - H CYS 76 far 0 87 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1760 from nnoeabs.peaks (2.98, 7.58, 117.75 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + H SER 113 OK 100 100 100 100 3.4-3.8 6212=81, 6215/1351=55...(9) HB3 TYR 102 - H CYS 76 far 0 80 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 1761 from nnoeabs.peaks (4.05, 7.58, 117.75 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HA SER 112 + H SER 113 OK 99 99 100 100 3.5-3.6 3.6=96, 3.0/572=61...(10) * HA LYS 109 + H SER 113 OK 80 100 100 80 4.3-4.8 6210=46, 6205/572=29...(5) HA TYR 102 - H CYS 76 far 0 90 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1762 from nnoeabs.peaks (8.37, 7.58, 117.75 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 115 + H SER 113 OK 100 100 100 100 3.8-4.7 1517/1516=71...(13) H SER 74 + H CYS 76 OK 62 66 100 93 3.9-4.3 2.9/1646=52, 3.6/1648=46...(11) H ILE 80 - H CYS 76 far 0 90 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1763 from nnoeabs.peaks (4.06, 7.97, 121.40 ppm; 4.71 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 112 + H LEU 114 OK 100 100 100 100 3.8-4.9 6225=100, 3.6/1516=79...(10) HA LYS 109 - H LEU 114 far 0 99 0 - 6.9-7.5 HA LEU 55 - H LEU 114 far 0 100 0 - 9.2-10.9 HA LEU 55 - H ALA 89 far 0 90 0 - 9.3-10.6 Violated in 5 structures by 0.03 A. Peak 1764 from nnoeabs.peaks (8.03, 7.97, 121.40 ppm; 2.98 A): 2 out of 3 assignments used, quality = 0.81: * H SER 112 + H LEU 114 OK 65 100 75 87 4.0-4.8 572/1516=39, 3.6/6219=27...(12) H THR 116 + H LEU 114 OK 47 92 65 78 3.6-4.9 587/1517=31, 1773/3.0=30...(7) H GLN 42 - H LEU 114 far 0 85 0 - 9.3-10.8 Violated in 20 structures by 0.89 A. Peak 1765 from nnoeabs.peaks (3.61, 7.97, 121.40 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H LEU 114 OK 100 100 100 100 3.1-3.7 6219=85, 6220/1354=50...(16) HA VAL 115 + H LEU 114 OK 82 97 90 93 5.1-5.4 3.0/1517=68, 3.2/7558=38...(7) Violated in 0 structures by 0.00 A. Peak 1766 from nnoeabs.peaks (2.98, 7.97, 121.40 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H LEU 114 OK 100 100 100 100 4.2-5.0 6217=100, 1760/1516=82...(7) Violated in 0 structures by 0.00 A. Peak 1768 from nnoeabs.peaks (4.44, 8.37, 121.97 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + H VAL 115 OK 100 100 100 100 3.7-5.2 3.6/1517=93, 1775/587=86...(10) Violated in 0 structures by 0.00 A. Peak 1769 from nnoeabs.peaks (7.58, 8.37, 121.97 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + H VAL 115 OK 100 100 100 100 3.8-4.7 1516/1517=83...(13) H LYS 119 - H VAL 115 poor 20 87 25 90 6.2-6.6 1791/3.0=59...(5) HE3 TRP 20 - H VAL 115 poor 12 60 35 55 5.7-7.0 6344/7962=38...(4) Violated in 0 structures by 0.00 A. Peak 1770 from nnoeabs.peaks (4.06, 8.37, 121.97 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 112 + H VAL 115 OK 100 100 100 100 3.3-3.8 6226=93, 7974/5113=72...(11) HA LYS 109 - H VAL 115 far 0 99 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 1771 from nnoeabs.peaks (3.61, 8.37, 121.97 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H VAL 115 OK 99 100 100 99 3.8-4.6 6219/1517=50, 6224=49...(14) HA VAL 115 + H VAL 115 OK 97 97 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1772 from nnoeabs.peaks (8.66, 8.37, 121.97 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 117 + H VAL 115 OK 100 100 100 100 3.5-4.2 1779=89, 592/587=80...(12) H VAL 120 - H VAL 115 far 0 97 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 1773 from nnoeabs.peaks (4.29, 8.02, 118.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 114 + H THR 116 OK 98 100 100 98 4.1-5.1 6235=70, 3.6/587=58...(6) HB3 SER 113 - H THR 116 far 5 100 5 - 5.5-6.3 HA LEU 114 - H THR 17 far 0 72 0 - 8.1-9.2 HA GLU 94 - H THR 116 far 0 73 0 - 8.9-10.8 Violated in 20 structures by 0.72 A. Peak 1775 from nnoeabs.peaks (4.44, 8.02, 118.37 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.96: * HA SER 113 + H THR 116 OK 96 100 100 96 3.6-4.1 6232/1366=62...(9) Violated in 3 structures by 0.01 A. Peak 1776 from nnoeabs.peaks (4.06, 8.02, 118.37 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.99: * HA SER 112 + H THR 116 OK 99 100 100 99 3.5-4.7 6227/589=59, 1770/587=53...(7) HA GLN 16 + H THR 17 OK 42 42 100 100 3.4-3.6 3.6=100 HA VAL 120 - H THR 116 far 0 73 0 - 8.2-8.5 HD3 PRO 37 - H THR 17 far 0 61 0 - 8.4-9.6 HA LYS 109 - H THR 116 far 0 99 0 - 8.5-9.3 HA SER 112 - H THR 17 far 0 72 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1778 from nnoeabs.peaks (3.62, 8.66, 122.46 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + H LEU 117 OK 100 100 100 100 4.0-4.7 3.6/592=87, 1785/1520=79...(7) HA LEU 111 - H LEU 117 far 0 97 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1779 from nnoeabs.peaks (8.37, 8.66, 122.46 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H LEU 117 OK 100 100 100 100 3.5-4.2 1772=100, 587/592=83...(12) Violated in 0 structures by 0.00 A. Peak 1780 from nnoeabs.peaks (4.29, 8.66, 122.46 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 114 + H LEU 117 OK 100 100 100 100 3.2-3.8 6236=89, 6239/1371=51...(10) HB3 SER 113 - H LEU 117 poor 19 100 25 77 5.1-6.5 3.0/1781=45...(8) HA GLU 94 - H LEU 117 far 0 73 0 - 9.1-11.0 HA ALA 122 - H LEU 117 far 0 73 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1781 from nnoeabs.peaks (4.44, 8.66, 122.46 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 113 + H LEU 117 OK 98 100 100 98 3.7-4.6 6232/594=75, 1775/592=69...(8) HA THR 121 - H LEU 117 far 0 60 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1782 from nnoeabs.peaks (7.60, 8.66, 122.46 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 119 + H LEU 117 OK 100 100 100 100 3.6-4.4 603/1520=78, 6250/3.6=67...(21) H SER 113 + H LEU 117 OK 77 87 100 89 5.7-6.3 3.0/1781=70...(6) Violated in 0 structures by 0.00 A. Peak 1783 from nnoeabs.peaks (3.83, 7.74, 118.75 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 116 + H ASN 118 OK 99 100 100 99 3.8-5.0 3.6/1520=70, 3.0/1784=67...(8) HA LYS 119 + H ASN 118 OK 96 100 100 97 5.0-5.4 3.0/603=87, 3.6/1794=70 Violated in 0 structures by 0.00 A. Peak 1784 from nnoeabs.peaks (8.02, 7.74, 118.75 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.97: * H THR 116 + H ASN 118 OK 97 100 100 97 4.1-5.0 592/1520=67, 3.6/1785=67...(5) H THR 17 - H ASN 118 far 0 73 0 - 8.4-9.9 H SER 112 - H ASN 118 far 0 92 0 - 9.7-10.2 Violated in 14 structures by 0.13 A. Peak 1785 from nnoeabs.peaks (3.62, 7.74, 118.75 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 115 + H ASN 118 OK 99 100 100 99 3.6-4.3 6243=77, 6246/1378=54...(8) HA LEU 111 - H ASN 118 far 0 97 0 - 8.4-9.2 Violated in 11 structures by 0.06 A. Peak 1786 from nnoeabs.peaks (4.29, 7.74, 118.75 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 114 + H ASN 118 OK 100 100 100 100 4.0-4.6 6241=84, 6239/599=62...(8) HB3 SER 113 - H ASN 118 far 0 100 0 - 7.3-9.0 HA ALA 122 - H ASN 118 far 0 73 0 - 7.6-9.1 Violated in 6 structures by 0.02 A. Peak 1787 from nnoeabs.peaks (8.65, 7.74, 118.75 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + H ASN 118 OK 98 100 100 98 4.0-4.9 1794=81, 609/603=52...(9) H LEU 117 + H ASN 118 OK 97 97 100 99 2.7-3.0 1520=80, 1371/599=44...(16) H LEU 59 - H ASN 118 far 0 90 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1788 from nnoeabs.peaks (3.99, 7.60, 118.81 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H LYS 119 OK 100 100 100 100 3.9-4.9 3.6/603=85, 8060/8041=75...(10) Violated in 0 structures by 0.00 A. Peak 1789 from nnoeabs.peaks (8.66, 7.60, 118.81 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: H VAL 120 + H LYS 119 OK 97 97 100 100 2.6-3.0 609=81, 611/1383=42...(20) * H LEU 117 + H LYS 119 OK 95 100 100 95 3.6-4.4 1520/603=37, 3.6/6250=29...(20) H LEU 59 - H LYS 119 far 0 99 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1790 from nnoeabs.peaks (3.83, 7.60, 118.81 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + H LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 * HA THR 116 + H LYS 119 OK 96 100 100 96 3.1-3.6 6250=33, 5127/7981=29...(20) Violated in 0 structures by 0.00 A. Peak 1791 from nnoeabs.peaks (3.62, 7.60, 118.81 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + H LYS 119 OK 100 100 100 100 4.4-4.9 6248=86, 1785/603=69...(10) HA LEU 111 - H LYS 119 far 0 97 0 - 9.9-10.9 Violated in 12 structures by 0.07 A. Peak 1792 from nnoeabs.peaks (7.69, 7.60, 118.81 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: * H THR 121 + H LYS 119 OK 99 100 100 99 3.6-4.1 1799=71, 619/609=56...(9) Violated in 6 structures by 0.07 A. Peak 1794 from nnoeabs.peaks (7.74, 8.65, 114.21 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.96: * H ASN 118 + H VAL 120 OK 96 100 100 96 4.0-4.9 603/609=59, 1787=50...(9) H LEU 91 - H VAL 120 far 0 97 0 - 8.5-9.2 H LEU 126 - H VAL 120 far 0 96 0 - 9.1-11.0 H LEU 58 - H VAL 120 far 0 93 0 - 9.7-12.1 Violated in 20 structures by 0.76 A. Peak 1795 from nnoeabs.peaks (3.99, 8.65, 114.21 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H VAL 120 OK 100 100 100 100 3.7-4.4 8060/1395=79...(13) Violated in 2 structures by 0.00 A. Peak 1796 from nnoeabs.peaks (3.83, 8.65, 114.21 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + H VAL 120 OK 100 100 100 100 3.6-3.6 3.6=100 * HA THR 116 + H VAL 120 OK 99 100 100 99 3.4-3.7 8061/1394=58...(19) Violated in 0 structures by 0.00 A. Peak 1797 from nnoeabs.peaks (7.65, 8.65, 114.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 122 + H VAL 120 OK 99 100 100 99 4.1-4.6 624/619=65, 1804=57...(10) Violated in 20 structures by 0.72 A. Peak 1798 from nnoeabs.peaks (3.83, 7.69, 109.09 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H THR 121 OK 100 100 100 100 3.7-4.7 6266=100, 6267/624=86...(6) HA THR 116 + H THR 121 OK 95 100 100 95 5.9-6.2 8061/3.9=73...(4) Violated in 0 structures by 0.00 A. Peak 1799 from nnoeabs.peaks (7.60, 7.69, 109.09 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H THR 121 OK 100 100 100 100 3.6-4.1 1792=100, 609/619=68...(9) Violated in 0 structures by 0.00 A. Peak 1800 from nnoeabs.peaks (3.55, 7.69, 109.09 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 118 + H THR 121 OK 100 100 100 100 3.4-4.2 6262=100, 3.6/1792=69...(9) HD2 PRO 60 - H THR 121 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1801 from nnoeabs.peaks (3.99, 7.69, 109.09 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H THR 121 OK 100 100 100 100 3.3-5.3 8060/5926=76...(8) Violated in 6 structures by 0.11 A. Peak 1802 from nnoeabs.peaks (8.16, 7.69, 109.09 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H THR 121 OK 100 100 100 100 3.7-4.1 1525/624=97, 1807/3.0=83...(6) Violated in 0 structures by 0.00 A. Peak 1803 from nnoeabs.peaks (4.08, 7.65, 125.52 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 120 + H ALA 122 OK 100 100 100 100 4.3-5.0 6275=90, 3.6/624=81...(12) HA LEU 55 - H ALA 122 far 0 68 0 - 9.1-11.9 Violated in 19 structures by 0.34 A. Peak 1804 from nnoeabs.peaks (8.65, 7.65, 125.52 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 120 + H ALA 122 OK 100 100 100 100 4.1-4.6 1797=100, 619/624=85...(10) H LEU 117 - H ALA 122 far 0 97 0 - 7.3-8.5 H LEU 59 - H ALA 122 far 0 90 0 - 8.7-11.4 Violated in 9 structures by 0.04 A. Peak 1805 from nnoeabs.peaks (3.83, 7.65, 125.52 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H ALA 122 OK 100 100 100 100 3.2-3.8 6267=100, 6272/1402=72...(7) HA THR 116 - H ALA 122 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1806 from nnoeabs.peaks (3.55, 7.65, 125.52 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 118 + H ALA 122 OK 99 100 100 99 3.5-5.0 6262/624=86, 8092/627=68...(9) HD2 PRO 60 - H ALA 122 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1807 from nnoeabs.peaks (4.41, 8.16, 117.45 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 121 + H ASP 123 OK 99 100 100 99 3.6-4.2 3.6/1525=67, 8110/633=60...(9) Violated in 0 structures by 0.00 A. Peak 1809 from nnoeabs.peaks (4.08, 8.16, 117.45 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + H ASP 123 OK 100 100 100 100 3.7-4.0 6276=66, 6279/1408=58...(8) Violated in 0 structures by 0.00 A. Peak 1810 from nnoeabs.peaks (3.83, 8.16, 117.45 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 119 + H ASP 123 OK 99 100 100 99 4.1-5.2 6272/630=88...(4) HA THR 116 - H ASP 123 far 0 100 0 - 7.8-8.8 Violated in 4 structures by 0.03 A. Peak 6282 from nnoeabs.peaks (10.21, 10.21, 131.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HE1 TRP 20 OK 100 100 - 100 Peak 6283 from nnoeabs.peaks (2.12, 8.67, 120.34 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 15 - H ASN 12 lone 7 89 45 16 3.9-7.6 3.0/13=15 HB VAL 115 - H ASN 12 far 0 89 0 - 9.3-12.8 Violated in 18 structures by 1.57 A. Peak 6286 from nnoeabs.peaks (2.23, 6.96, 112.64 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.75: HG3 GLU 15 + HD22 ASN 12 OK 75 89 100 84 3.3-5.6 8176/3.5=49, ~6284=33...(5) HG3 GLU 38 - HD22 ASN 12 lone 4 99 45 8 2.3-10.1 6711/6316=5, 3.0/6726=1 HG2 GLU 38 - HD22 ASN 12 lone 2 99 30 8 3.7-11.6 6711/6316=5, 3.0/6726=1, ~8176=1 HB3 PRO 37 - HD22 ASN 12 lone 1 85 25 6 5.6-9.2 6680/6316=5 Violated in 10 structures by 0.20 A. Peak 6294 from nnoeabs.peaks (0.75, 8.84, 126.92 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 111 + H ALA 14 OK 100 100 100 100 3.7-5.0 2.1/7895=64, ~7911=43...(20) QD2 LEU 111 + H ALA 14 OK 86 87 100 99 2.1-3.6 2.1/7895=64, ~7911=43...(22) QD1 LEU 114 - H ALA 14 far 0 65 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (0.92, 8.84, 126.92 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 115 + H ALA 14 OK 97 100 100 97 4.0-5.4 7972/4.5=64, 6288/4.5=56...(7) QD1 LEU 41 + H ALA 14 OK 66 96 70 99 4.0-7.2 8264/2.9=85, ~8263=59...(12) QD2 LEU 27 - H ALA 14 far 0 100 0 - 8.7-11.0 HB2 GLN 42 - H ALA 14 far 0 100 0 - 9.6-13.0 Violated in 4 structures by 0.06 A. Peak 6300 from nnoeabs.peaks (2.09, 8.84, 126.92 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLU 15 + H ALA 14 OK 99 100 100 99 4.5-5.4 806/1429=76, ~8187=39...(12) HB2 GLN 16 - H ALA 14 poor 17 99 45 38 5.3-7.6 5947/3.6=33, ~1959=7 HB3 GLN 16 - H ALA 14 far 10 99 10 - 5.0-7.8 HB3 GLU 38 - H ALA 14 far 7 65 10 - 5.9-8.2 HB2 LEU 114 - H ALA 14 far 0 100 0 - 6.9-8.6 HG LEU 21 - H ALA 14 far 0 100 0 - 9.8-10.5 Violated in 16 structures by 0.20 A. Peak 6301 from nnoeabs.peaks (2.23, 8.84, 126.92 ppm; 4.67 A): 5 out of 5 assignments used, quality = 1.00: HG3 GLU 38 + H ALA 14 OK 86 95 95 96 4.1-8.3 6711/2.9=43, ~6308=38...(15) HG3 GLU 15 + H ALA 14 OK 74 76 100 98 4.0-4.8 4.6/1429=58, 3.0/6300=56...(8) HG2 PRO 37 + H ALA 14 OK 68 68 100 100 3.8-5.0 6682/2.9=52, ~6678=51...(16) HG2 GLU 38 + H ALA 14 OK 55 96 60 96 4.1-8.3 6711/2.9=43, ~6308=38...(15) HB3 PRO 37 + H ALA 14 OK 47 95 50 100 5.8-6.7 ~6678=59, ~6307=58...(15) Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (0.83, 6.71, 111.63 ppm; 4.81 A): 0 out of 6 assignments used, quality = 0.00: HB2 ASN 118 - HE22 GLN 16 far 10 100 10 - 5.4-12.2 QD1 LEU 111 - HE22 GLN 16 far 6 60 10 - 6.1-10.8 QG1 VAL 115 - HE22 GLN 16 lone 0 100 45 1 2.2-9.0 QD2 LEU 114 - HE22 GLN 16 far 0 68 0 - 8.2-13.5 QD1 LEU 93 - HE22 GLN 16 far 0 100 0 - 9.2-16.0 QD1 ILE 22 - HE22 GLN 16 far 0 71 0 - 9.7-12.4 Violated in 13 structures by 1.32 A. Peak 6328 from nnoeabs.peaks (1.21, 7.99, 118.31 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + H THR 17 OK 98 99 100 99 3.8-4.4 825/1432=70...(15) HB3 LEU 111 - H THR 17 far 0 100 0 - 7.9-9.2 HB3 LEU 111 - H THR 116 far 0 72 0 - 7.9-9.0 Violated in 12 structures by 0.04 A. Peak 6329 from nnoeabs.peaks (0.92, 7.99, 118.31 ppm; 3.83 A): 4 out of 12 assignments used, quality = 0.99: QG2 VAL 115 + H THR 17 OK 82 98 90 93 4.6-5.6 8603/8467=48...(11) QD1 LEU 41 + H THR 17 OK 77 89 90 97 4.1-5.5 8265/821=50, 8412=46...(10) QG2 VAL 115 + H THR 116 OK 68 68 100 99 3.3-3.8 4.3=71, 5102/3.6=59...(14) QD2 LEU 41 + H THR 17 OK 60 68 95 93 3.8-5.7 2.1/8412=42...(11) QD1 LEU 117 - H THR 116 far 4 70 5 - 5.3-6.4 QD2 LEU 27 - H THR 17 far 0 99 0 - 6.8-9.0 QD1 LEU 41 - H THR 116 far 0 58 0 - 7.5-10.7 QD2 LEU 41 - H THR 116 far 0 42 0 - 8.1-10.5 QD1 LEU 27 - H THR 17 far 0 97 0 - 8.6-10.4 QD1 LEU 55 - H THR 116 far 0 53 0 - 8.9-11.3 QG2 ILE 22 - H THR 17 far 0 98 0 - 9.7-10.3 QD1 ILE 124 - H THR 116 far 0 38 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6330 from nnoeabs.peaks (1.47, 7.99, 118.31 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 14 + H THR 17 OK 100 100 100 100 4.3-4.6 2.1/5951=82, 6306/821=67...(14) HG2 LYS 119 + H THR 116 OK 62 70 90 98 5.1-6.5 7965/4.3=51, 7982/3.0=47...(16) HB2 LEU 93 - H THR 116 far 4 72 5 - 6.1-8.0 HG LEU 93 - H THR 116 far 0 44 0 - 6.7-8.1 HG LEU 91 - H THR 116 far 0 49 0 - 8.1-9.9 QB ALA 14 - H THR 116 far 0 72 0 - 8.6-10.0 HG2 LYS 119 - H THR 17 far 0 99 0 - 8.9-11.2 HG LEU 24 - H THR 17 far 0 89 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (0.92, 8.59, 122.52 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 41 + H VAL 18 OK 94 95 100 99 3.3-4.5 8729=67, 8267/825=60...(15) QD2 LEU 27 - H VAL 18 poor 17 100 30 57 4.8-6.9 6358/3.0=23, 2300/4.0=18...(7) QG2 VAL 115 - H VAL 18 far 0 100 0 - 6.6-7.3 QD1 LEU 27 - H VAL 18 far 0 99 0 - 6.9-8.5 QG2 ILE 22 - H VAL 18 far 0 100 0 - 7.8-8.5 HB2 GLN 42 - H VAL 18 far 0 100 0 - 9.5-12.8 Violated in 11 structures by 0.14 A. Peak 6355 from nnoeabs.peaks (2.09, 8.59, 122.52 ppm; 4.54 A): 4 out of 6 assignments used, quality = 1.00: HG LEU 21 + H VAL 18 OK 99 100 100 99 4.9-5.8 6356/3.0=62, 6407/45=53...(15) HB3 GLN 16 + H VAL 18 OK 95 99 100 96 4.8-5.8 4.1/1432=64, 3.0/5960=59...(8) HB2 GLN 16 + H VAL 18 OK 95 99 100 97 4.8-5.6 4.1/1432=64, 3.0/5960=59...(9) HB2 GLU 15 + H VAL 18 OK 90 100 100 90 5.3-6.0 3.0/5956=69...(6) HB2 LEU 114 - H VAL 18 far 0 100 0 - 6.7-7.7 HB3 GLU 38 - H VAL 18 far 0 65 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (2.08, 8.28, 125.58 ppm; 4.51 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 21 + H TRP 20 OK 96 100 100 96 4.3-5.1 845/1435=76, 2.1/5477=23...(12) HB2 GLN 16 + H TRP 20 OK 86 100 100 86 4.8-5.9 3.0/1556=61, 4.1/51=23...(7) HB3 GLN 16 + H TRP 20 OK 70 100 80 87 4.7-6.4 3.0/1556=61...(7) HB2 GLU 15 - H TRP 20 far 0 98 0 - 7.5-9.0 HB2 LEU 114 - H TRP 20 far 0 100 0 - 8.0-8.8 HG3 PRO 37 - H TRP 20 far 0 63 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6385 from nnoeabs.peaks (0.99, 10.21, 131.78 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 58 + HE1 TRP 20 OK 99 99 100 100 3.1-5.1 7049/2.8=71, 2.1/8504=69...(10) QD2 LEU 58 + HE1 TRP 20 OK 45 100 45 100 2.7-6.7 8504=89, 7067/6387=64...(10) HB3 LEU 27 - HE1 TRP 20 far 0 96 0 - 9.3-12.1 QG1 VAL 18 - HE1 TRP 20 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (0.67, 10.21, 131.78 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 24 + HE1 TRP 20 OK 98 98 100 100 1.9-3.3 8202=93, 2.1/6387=74...(19) QD1 LEU 21 - HE1 TRP 20 far 0 87 0 - 6.7-7.8 QD1 LEU 45 - HE1 TRP 20 far 0 65 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (0.06, 10.21, 131.78 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HE1 TRP 20 OK 100 100 100 100 2.0-3.2 2.1/6386=67, 8203=67...(17) Violated in 0 structures by 0.00 A. Peak 6400 from nnoeabs.peaks (0.94, 8.21, 116.61 ppm; 4.31 A): 3 out of 7 assignments used, quality = 0.95: QD2 LEU 27 + H LEU 21 OK 91 93 100 97 3.6-5.8 6525/3.8=55, 6537/65=41...(14) QD1 LEU 41 + H LEU 21 OK 27 100 35 76 4.6-7.5 8265/6346=54...(9) QD1 LEU 27 + H LEU 21 OK 21 97 25 88 4.8-6.8 6538/65=37, 6402/3.0=24...(8) QG2 ILE 22 - H LEU 21 far 14 95 15 - 5.7-6.0 QG2 VAL 115 - H LEU 21 far 0 95 0 - 7.5-9.1 QD1 LEU 126 - H LEU 21 far 0 60 0 - 8.4-18.7 QD1 LEU 117 - H LEU 21 far 0 63 0 - 8.6-10.3 Violated in 4 structures by 0.02 A. Peak 6401 from nnoeabs.peaks (1.35, 8.21, 116.61 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.73: QG2 THR 17 + H LEU 21 OK 73 73 100 100 3.4-4.6 6346=73, 6416/2126=57...(12) QG2 THR 121 - H LEU 21 far 0 78 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (1.39, 8.30, 119.46 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 27 + H ILE 22 OK 100 100 100 100 2.8-3.9 6431/3.0=74, 8482/853=66...(16) QG2 THR 121 - H ILE 22 far 0 89 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 6430 from nnoeabs.peaks (1.28, 8.30, 119.46 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.77: QG2 THR 19 + H ILE 22 OK 77 78 100 98 4.3-5.2 3.2/1565=78, 6432/3.9=60...(7) HG LEU 54 - H ILE 22 far 0 100 0 - 9.5-10.5 Violated in 9 structures by 0.05 A. Peak 6446 from nnoeabs.peaks (7.81, 8.74, 120.32 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.99: H GLY 25 + H THR 23 OK 99 99 100 100 4.0-4.3 6481=99, 83/1438=77...(7) Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (7.27, 8.09, 119.66 ppm; 4.19 A): 3 out of 4 assignments used, quality = 0.99: H VAL 26 + H LEU 24 OK 88 89 100 100 4.0-4.5 6482=67, 90/1439=61...(13) HD1 TRP 20 + H LEU 24 OK 83 85 100 98 4.5-5.4 4627/863=55, 4630/865=49...(10) HE ARG 57 + H LEU 24 OK 27 100 35 76 4.8-8.7 8550/3.9=20, 8551/4.8=19...(12) HZ PHE 40 - H LEU 24 far 0 65 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 6479 from nnoeabs.peaks (6.75, 7.82, 105.62 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LEU 27 + H GLY 25 OK 100 100 100 100 3.1-3.8 6540=100, 93/90=74...(10) Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (8.75, 7.82, 105.62 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: H THR 23 + H GLY 25 OK 100 100 100 100 4.0-4.3 6446=98, 1438/1439=78...(7) Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.10, 7.25, 109.76 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.92: H LEU 24 + H VAL 26 OK 92 92 100 100 4.0-4.5 1439/90=69, 861/6496=58...(13) H LEU 55 - H VAL 26 far 0 87 0 - 8.0-8.9 Violated in 1 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (0.92, 7.82, 105.62 ppm; 4.50 A): 2 out of 7 assignments used, quality = 0.99: QG2 ILE 22 + H GLY 25 OK 99 99 100 100 4.2-4.7 6427=77, 2155/6421=54...(9) QD2 LEU 27 + H GLY 25 OK 21 100 30 71 5.5-7.1 4.4/6540=53, 6492/90=18...(5) QD1 LEU 27 - H GLY 25 far 15 99 15 - 5.8-7.3 QD1 LEU 126 - H GLY 25 far 0 97 0 - 7.8-19.9 QD1 LEU 41 - H GLY 25 far 0 93 0 - 8.7-12.4 QG2 VAL 49 - H GLY 25 far 0 100 0 - 9.2-12.9 QD2 LEU 41 - H GLY 25 far 0 60 0 - 9.2-11.6 Violated in 2 structures by 0.01 A. Peak 6488 from nnoeabs.peaks (0.63, 7.82, 105.62 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + H GLY 25 OK 99 100 100 99 3.3-4.0 2252/90=60, 8228=54...(18) QG1 VAL 26 + H GLY 25 OK 87 89 100 98 3.6-4.9 4.0/90=50, 2.1/8228=49...(16) QD1 LEU 21 - H GLY 25 far 0 71 0 - 6.5-7.0 QD1 LEU 45 - H GLY 25 far 0 90 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (4.22, 7.82, 105.62 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 22 + H GLY 25 OK 96 100 100 96 3.3-3.8 6421=49, 6423/6540=43...(9) HA VAL 26 + H GLY 25 OK 95 100 100 95 4.9-5.2 3.0/90=67, 3.6/6540=48...(8) HA THR 17 - H GLY 25 far 0 89 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (0.22, 7.25, 109.76 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + H VAL 26 OK 98 99 100 99 5.1-6.2 6993/6491=61...(14) QD2 LEU 21 + H VAL 26 OK 96 97 100 100 4.2-5.2 2134/6497=63, 6513/93=62...(18) Violated in 1 structures by 0.01 A. Peak 6491 from nnoeabs.peaks (0.06, 7.25, 109.76 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + H VAL 26 OK 100 100 100 100 4.2-5.0 8214/2252=78...(12) Violated in 5 structures by 0.02 A. Peak 6492 from nnoeabs.peaks (0.92, 7.25, 109.76 ppm; 4.84 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 27 + H VAL 26 OK 99 100 100 99 4.0-6.0 4.4/93=74, 3.1/6495=66...(17) QD1 LEU 27 + H VAL 26 OK 99 100 100 99 4.4-6.2 4.4/93=74, 3.1/6495=66...(13) QG2 ILE 22 + H VAL 26 OK 94 100 100 94 4.7-6.2 6427/90=61, 6428/6482=50...(7) QG2 VAL 49 - H VAL 26 far 0 100 0 - 7.4-11.0 QD1 LEU 41 - H VAL 26 far 0 98 0 - 7.8-11.6 QD1 LEU 126 - H VAL 26 far 0 92 0 - 8.8-20.6 QD1 LEU 117 - H VAL 26 far 0 93 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 6493 from nnoeabs.peaks (1.03, 7.25, 109.76 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.94: HB3 LEU 21 + H VAL 26 OK 81 87 100 93 3.7-4.6 3.0/6497=64...(9) HB3 LEU 27 + H VAL 26 OK 71 71 100 100 3.9-6.1 1.8/6495=78, 4.0/93=77...(15) Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (1.25, 7.25, 109.76 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.68: HB3 LEU 24 + H VAL 26 OK 68 68 100 100 2.9-4.5 1.8/6496=89, 4.6/90=60...(14) QG2 THR 19 - H VAL 26 far 0 95 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6495 from nnoeabs.peaks (1.41, 7.25, 109.76 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.88: HB2 LEU 27 + H VAL 26 OK 88 89 100 99 3.8-5.2 4.0/93=78, 6517/2252=42...(14) Violated in 12 structures by 0.10 A. Peak 6496 from nnoeabs.peaks (1.51, 7.25, 109.76 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 24 + H VAL 26 OK 98 99 100 100 2.5-3.6 1.8/6494=65, 85/90=54...(14) Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (3.38, 7.25, 109.76 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 21 + H VAL 26 OK 100 100 100 100 4.0-4.7 5991/6496=59...(16) HA VAL 50 - H VAL 26 poor 19 97 20 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 6513 from nnoeabs.peaks (0.23, 6.76, 120.67 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + H LEU 27 OK 100 100 100 100 4.3-5.6 2.1/6398=84...(16) QD1 LEU 54 - H LEU 27 far 9 87 10 - 6.0-7.1 Violated in 10 structures by 0.12 A. Peak 6514 from nnoeabs.peaks (1.90, 6.76, 120.67 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.81: HB2 LEU 21 + H LEU 27 OK 60 60 100 99 4.1-5.0 3.1/6398=60, 3.1/6513=52...(11) HB ILE 22 + H LEU 27 OK 54 96 60 94 5.2-6.0 3.0/6423=68, 3.9/6541=44...(8) HB VAL 50 - H LEU 27 far 5 96 5 - 5.2-8.2 HB3 GLU 28 - H LEU 27 far 0 65 0 - 6.0-7.4 HB2 GLU 28 - H LEU 27 far 0 99 0 - 6.1-7.4 Violated in 12 structures by 0.11 A. Peak 6515 from nnoeabs.peaks (3.39, 6.76, 120.67 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.99: HA LEU 21 + H LEU 27 OK 99 99 100 100 4.2-5.2 2134/6513=65...(12) HA VAL 50 + H LEU 27 OK 28 100 30 92 5.4-6.9 ~6924=39, ~6926=38...(7) Violated in 4 structures by 0.02 A. Peak 6516 from nnoeabs.peaks (3.91, 6.76, 120.67 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.78: HA2 GLY 25 + H LEU 27 OK 78 78 100 99 3.6-5.1 3.6/93=83, 3.0/6540=75...(6) HA THR 23 - H LEU 27 far 0 78 0 - 6.2-7.1 HA ARG 53 - H LEU 27 far 0 71 0 - 8.4-9.3 Violated in 15 structures by 0.23 A. Peak 6540 from nnoeabs.peaks (7.82, 6.76, 120.67 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: H GLY 25 + H LEU 27 OK 100 100 100 100 3.1-3.8 6479=97, 90/93=73...(10) Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (8.31, 6.76, 120.67 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.98: H ILE 22 + H LEU 27 OK 98 98 100 100 3.9-4.7 3.0/6423=81, 6429/876=58...(12) Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (0.59, 8.50, 124.97 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.72: QG1 VAL 50 + H GLU 28 OK 72 73 100 99 4.7-6.1 2.1/6543=81, 6926/99=53...(8) QG1 VAL 26 - H GLU 28 far 0 78 0 - 7.0-7.5 Violated in 19 structures by 0.65 A. Peak 6543 from nnoeabs.peaks (1.14, 8.50, 124.97 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 50 + H GLU 28 OK 95 99 100 97 4.4-5.4 6924/99=69, 2.1/6542=68...(5) HB3 LEU 54 - H GLU 28 far 0 95 0 - 9.3-10.2 Violated in 19 structures by 0.36 A. Peak 6545 from nnoeabs.peaks (7.30, 10.21, 131.78 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.97: HD1 TRP 20 + HE1 TRP 20 OK 97 97 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 6551 from nnoeabs.peaks (1.44, 10.21, 131.78 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 24 + HE1 TRP 20 OK 98 98 100 100 2.6-4.2 2.1/6387=97, 2.1/6386=95...(16) HG3 ARG 57 + HE1 TRP 20 OK 24 68 60 59 5.4-7.8 2233/6387=37, 2226/6386=35 QB ALA 122 - HE1 TRP 20 lone 4 63 75 9 5.5-8.0 8026/8386=8 HG2 LYS 119 - HE1 TRP 20 far 0 85 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (0.92, 8.61, 118.55 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 22 + H SER 29 OK 99 100 100 100 3.3-4.5 6426=75, 6573/2.9=53...(17) QD1 LEU 27 - H SER 29 poor 20 99 30 66 2.7-7.5 4.8/1443=33, 6562/106=25...(9) QD2 LEU 27 - H SER 29 poor 17 100 30 56 4.9-7.2 4.8/1443=33...(7) QD1 LEU 41 - H SER 29 far 0 95 0 - 6.6-12.2 Violated in 16 structures by 0.19 A. Peak 6570 from nnoeabs.peaks (0.81, 8.61, 118.55 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.98: QD1 ILE 22 + H SER 29 OK 96 96 100 100 2.9-4.4 6574/2.9=74, 6424=73...(15) HG13 ILE 22 + H SER 29 OK 59 71 85 99 2.4-6.9 2.1/6424=62, 3.2/6426=59...(13) Violated in 4 structures by 0.01 A. Peak 6610 from nnoeabs.peaks (1.95, 7.41, 116.61 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.96: HB3 PRO 30 + H LYS 32 OK 96 100 100 96 2.1-2.9 1.8/6611=60, 2.3/6581=52...(11) Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (2.14, 7.41, 116.61 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HB2 PRO 30 + H LYS 32 OK 98 99 100 100 3.9-4.5 1.8/6610=85, 6582=71...(8) Violated in 18 structures by 0.21 A. Peak 6612 from nnoeabs.peaks (3.87, 7.41, 116.61 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.99: HA THR 33 + H LYS 32 OK 99 100 100 99 5.0-5.4 2.9/128=76, ~129=50...(9) HB THR 33 - H LYS 32 far 0 100 0 - 6.4-6.6 HA THR 19 - H LYS 32 far 0 78 0 - 8.4-11.7 HB2 SER 35 - H LYS 32 far 0 99 0 - 9.0-11.6 Violated in 20 structures by 0.39 A. Peak 6661 from nnoeabs.peaks (0.51, 7.88, 119.17 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + H ASP 36 OK 99 99 100 99 1.9-3.0 6622=81, 6625/2.9=63...(7) Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (1.46, 8.52, 118.38 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 14 + H GLU 38 OK 100 100 100 100 2.7-3.5 6707/3.0=67, 6307/146=50...(21) Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (5.10, 8.52, 118.38 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 36 + H GLU 38 OK 99 100 100 99 3.3-3.9 6693/151=67...(10) Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (2.86, 8.09, 108.32 ppm; 4.62 A): 5 out of 7 assignments used, quality = 0.96: HB2 ASP 36 + H GLY 39 OK 69 85 100 82 3.0-4.8 1.8/8490=61...(4) HB2 ASN 79 + HD22 ASN 79 OK 50 50 100 100 3.4-4.1 3.5=100 HB2 TYR 67 + HD22 ASN 79 OK 44 44 100 99 1.8-2.7 3.8/7207=52, 2.6/4816=45...(29) HB3 TYR 67 + HD22 ASN 79 OK 43 44 100 99 2.5-4.3 3.8/7207=52, 2.6/4816=45...(26) HG CYS 52 + HD22 ASN 79 OK 22 60 55 68 4.1-6.8 4058/3.5=15...(12) HB3 PHE 107 - H GLY 39 far 0 90 0 - 6.9-8.0 HB3 ASN 12 - H GLY 39 far 0 73 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (0.91, 8.09, 108.32 ppm; 4.67 A): 5 out of 11 assignments used, quality = 0.97: HB2 GLN 42 + H GLY 39 OK 69 99 75 92 5.4-8.0 6013/2.9=64, ~6015=39...(10) QG2 VAL 49 + HD22 ASN 79 OK 59 59 100 100 2.2-3.5 7381/1.7=96...(22) QD1 LEU 41 + H GLY 39 OK 53 81 70 93 4.0-7.0 4.3/1585=57, 6708/153=26...(12) QG1 VAL 49 + HD22 ASN 79 OK 31 31 100 99 3.8-5.4 ~7381=68, ~6912=67...(16) QD2 LEU 41 + H GLY 39 OK 28 78 40 88 3.9-7.1 4.3/1585=57, 6708/153=29...(10) QD1 ILE 63 - HD22 ASN 79 far 0 29 0 - 7.2-8.5 QD2 LEU 27 - H GLY 39 far 0 96 0 - 8.2-10.4 QD1 LEU 27 - H GLY 39 far 0 92 0 - 9.3-11.0 QD1 LEU 55 - HD22 ASN 79 far 0 39 0 - 9.4-13.1 QD1 LEU 27 - HD22 ASN 79 far 0 53 0 - 9.7-11.8 QG2 VAL 115 - H GLY 39 far 0 95 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (1.47, 8.09, 108.32 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 14 + H GLY 39 OK 98 99 100 100 4.7-5.4 6704/1447=76...(11) HB3 GLU 75 + HD22 ASN 79 OK 28 41 95 72 3.8-6.8 7315/7267=37...(8) HD2 LYS 46 - H GLY 39 far 0 92 0 - 10.0-14.3 HB3 LEU 45 - HD22 ASN 79 far 0 41 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (0.50, 8.49, 123.07 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + H PHE 40 OK 100 100 100 100 4.0-4.3 6639/938=62, 6638/937=60...(14) Violated in 19 structures by 0.17 A. Peak 6737 from nnoeabs.peaks (1.66, 8.49, 123.07 ppm; 5.00 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 41 + H PHE 40 OK 100 100 100 100 4.2-5.2 4.1/161=79, 4.2/1582=65...(13) HB3 GLN 42 + H PHE 40 OK 59 81 80 92 4.3-7.3 4.0/1582=68, 6015/3.6=44...(8) HG3 GLN 42 - H PHE 40 far 9 63 15 - 4.5-8.3 HB ILE 34 - H PHE 40 far 0 97 0 - 6.8-7.5 HG LEU 27 - H PHE 40 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 6738 from nnoeabs.peaks (1.97, 8.49, 123.07 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 41 + H PHE 40 OK 92 92 100 100 5.7-6.3 4.1/161=79, 6005/6003=70...(14) HB2 GLU 38 + H PHE 40 OK 67 68 100 98 4.8-5.4 3.0/6003=84, 4.4/1448=75...(7) HG LEU 45 - H PHE 40 far 0 100 0 - 7.8-10.4 HB3 PRO 30 - H PHE 40 far 0 83 0 - 9.4-11.1 Violated in 4 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (2.22, 8.49, 123.07 ppm; 5.02 A): 4 out of 6 assignments used, quality = 1.00: HB3 PRO 37 + H PHE 40 OK 98 99 100 99 5.2-5.6 2.3/1581=94...(7) HG2 GLU 38 + H PHE 40 OK 81 89 95 96 4.6-6.8 4.0/6003=71, 4.9/1448=67...(8) HG3 GLU 38 + H PHE 40 OK 79 87 95 96 5.2-6.5 4.0/6003=71, 4.9/1448=67...(7) HG2 PRO 37 + H PHE 40 OK 76 81 100 94 5.4-6.0 3.8/1581=74...(6) HG3 GLU 15 - H PHE 40 far 0 63 0 - 8.1-10.1 HG2 GLU 28 - H PHE 40 far 0 99 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (6.77, 8.54, 122.77 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.90: HZ PHE 107 + H LEU 41 OK 90 90 100 100 4.0-5.0 4774/946=63...(13) HE21 GLN 42 - H LEU 41 far 0 99 0 - 7.0-9.0 Violated in 2 structures by 0.01 A. Peak 6770 from nnoeabs.peaks (6.98, 8.05, 119.04 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + H GLN 42 OK 100 100 100 100 2.3-4.0 4767=100, 4784/3.0=77...(26) H LEU 101 - H GLN 42 far 0 93 0 - 9.1-11.3 HD22 ASN 12 - H GLN 42 far 0 65 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (7.21, 6.76, 108.88 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.86: QD PHE 107 + HE21 GLN 42 OK 73 73 100 99 3.1-6.1 6780/3.5=61...(15) QD TYR 102 + HE21 GLN 42 OK 49 97 65 78 5.0-7.0 4746/6789=50...(6) QE PHE 40 - HE21 GLN 42 far 0 99 0 - 9.8-11.5 Violated in 3 structures by 0.04 A. Peak 6782 from nnoeabs.peaks (7.50, 6.76, 108.88 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + HE21 GLN 42 OK 100 100 100 100 3.9-5.9 177/4.4=69, 3.6/736=60...(12) H GLY 104 + HE21 GLN 42 OK 71 71 100 100 3.5-5.6 7778=68, 3.0/6798=63...(12) H LYS 109 - HE21 GLN 42 far 0 76 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (7.50, 6.62, 108.88 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.94: H ALA 43 + HE22 GLN 42 OK 79 100 80 100 4.1-7.1 177/4.4=71, 5569/4.4=61...(11) H GLY 104 + HE22 GLN 42 OK 71 71 100 100 2.9-4.7 7779=69, 3.0/6796=65...(10) H LYS 109 - HE22 GLN 42 far 4 76 5 - 6.6-11.0 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (1.34, 8.05, 119.04 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 43 + H GLN 42 OK 99 99 100 100 4.2-4.6 6817=99, 2862/175=83...(18) QG2 THR 17 - H GLN 42 far 0 96 0 - 5.9-7.0 HG3 LYS 46 - H GLN 42 far 0 96 0 - 6.8-9.2 HG2 LYS 46 - H GLN 42 far 0 96 0 - 8.5-10.0 Violated in 11 structures by 0.04 A. Peak 6789 from nnoeabs.peaks (0.99, 6.76, 108.88 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 101 + HE21 GLN 42 OK 100 100 100 100 1.8-4.3 7723/1.7=81, 7722=51...(19) QG1 VAL 18 - HE21 GLN 42 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 6790 from nnoeabs.peaks (1.34, 6.76, 108.88 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: HG3 LYS 46 + HE21 GLN 42 OK 98 99 100 99 2.9-5.3 ~6794=50, ~8624=46...(13) HG2 LYS 46 + HE21 GLN 42 OK 88 99 90 98 4.5-7.1 ~6794=50, ~8624=46...(11) QB ALA 43 + HE21 GLN 42 OK 83 100 90 92 4.6-6.5 959/6782=39, 6817/6.5=35...(9) QG2 THR 17 - HE21 GLN 42 far 0 99 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 6791 from nnoeabs.peaks (1.47, 6.76, 108.88 ppm; 4.89 A): 3 out of 5 assignments used, quality = 0.94: HD2 LYS 46 + HE21 GLN 42 OK 78 99 80 99 3.8-7.4 6794/1.7=82, ~8625=54...(9) HB3 LEU 45 + HE21 GLN 42 OK 50 90 70 80 4.2-8.7 6840/6789=54, 1.8/739=24...(6) HB3 LEU 101 + HE21 GLN 42 OK 47 65 75 96 4.0-7.1 3.1/6789=70, ~7723=51...(8) QB ALA 14 - HE21 GLN 42 far 0 100 0 - 8.4-10.8 HG2 LYS 109 - HE21 GLN 42 far 0 93 0 - 8.5-12.8 Violated in 3 structures by 0.05 A. Peak 6792 from nnoeabs.peaks (0.99, 6.62, 108.88 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 101 + HE22 GLN 42 OK 100 100 100 100 1.8-4.8 7723=97, 6789/1.7=79...(14) Violated in 1 structures by 0.01 A. Peak 6793 from nnoeabs.peaks (1.33, 6.62, 108.88 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: HG3 LYS 46 + HE22 GLN 42 OK 99 100 100 99 2.8-5.4 2.9/6794=70, 2.9/6795=60...(10) QB ALA 43 + HE22 GLN 42 OK 66 100 70 94 4.5-7.6 6817/6.5=36...(11) HG2 LYS 46 + HE22 GLN 42 OK 64 100 65 99 4.5-6.9 2.9/6794=70, 2.9/6795=60...(9) QG2 THR 17 - HE22 GLN 42 far 0 100 0 - 8.6-11.4 Violated in 6 structures by 0.02 A. Peak 6794 from nnoeabs.peaks (1.47, 6.62, 108.88 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.60: HD2 LYS 46 + HE22 GLN 42 OK 60 93 65 99 3.2-8.0 8624=74, 1.8/8625=64...(10) HB3 LEU 45 - HE22 GLN 42 poor 20 78 25 - 4.1-9.5 HG2 LYS 109 - HE22 GLN 42 far 0 99 0 - 7.1-12.7 QB ALA 14 - HE22 GLN 42 far 0 99 0 - 8.9-11.0 Violated in 13 structures by 1.00 A. Peak 6795 from nnoeabs.peaks (2.01, 6.62, 108.88 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.92: HB2 LYS 46 + HE22 GLN 42 OK 92 97 95 100 2.1-7.9 3.5/6794=73, 3.5/8625=64...(13) HB3 GLN 103 - HE22 GLN 42 far 7 71 10 - 6.2-8.6 HB2 LEU 41 - HE22 GLN 42 far 4 71 5 - 6.6-9.1 HG LEU 114 - HE22 GLN 42 far 0 63 0 - 8.2-12.8 Violated in 4 structures by 0.19 A. Peak 6796 from nnoeabs.peaks (3.88, 6.62, 108.88 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.65: HA3 GLY 104 + HE22 GLN 42 OK 65 65 100 100 2.4-5.2 3.0/7779=70, 6798/1.7=65...(8) Violated in 0 structures by 0.00 A. Peak 6797 from nnoeabs.peaks (3.72, 6.76, 108.88 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 104 + HE21 GLN 42 OK 100 100 100 100 2.5-5.2 8390=99, 1.8/6798=85...(8) Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (3.87, 6.76, 108.88 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.96: HA3 GLY 104 + HE21 GLN 42 OK 96 97 100 100 2.2-5.4 1.8/8390=80, 3.0/7778=73...(7) HA LEU 77 - HE21 GLN 42 far 0 60 0 - 9.5-11.5 Violated in 2 structures by 0.01 A. Peak 6802 from nnoeabs.peaks (3.50, 7.50, 118.06 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 44 + H ALA 43 OK 97 98 100 99 4.2-5.0 963/183=83, 6027/1595=60...(5) HA VAL 18 - H ALA 43 far 0 65 0 - 8.3-10.1 Violated in 1 structures by 0.00 A. Peak 6818 from nnoeabs.peaks (6.91, 7.95, 112.45 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.88: H LYS 46 + H SER 44 OK 88 89 100 99 3.6-4.1 1454/1453=62...(9) Violated in 0 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (3.27, 7.95, 112.45 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 6821 from nnoeabs.peaks (1.98, 7.95, 112.45 ppm; 4.45 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 41 + H SER 44 OK 97 100 100 98 5.0-5.4 3.0/1603=73, 4.2/1602=54...(13) HG LEU 45 + H SER 44 OK 89 99 95 95 3.7-6.0 2898/1453=60...(12) HB2 LYS 46 + H SER 44 OK 77 85 95 96 4.5-6.2 6864/3.6=49, 4.0/6818=49...(9) HG LEU 114 - H SER 44 far 0 100 0 - 9.6-11.1 Violated in 3 structures by 0.01 A. Peak 6822 from nnoeabs.peaks (1.76, 7.95, 112.45 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 45 + H SER 44 OK 97 98 100 98 4.3-4.9 4.0/1453=68...(12) HB3 LYS 46 + H SER 44 OK 93 97 100 97 4.5-5.9 4.0/6818=52, 6865/3.6=49...(10) HG2 GLN 42 - H SER 44 far 5 100 5 - 6.1-7.4 HB2 PRO 37 - H SER 44 far 0 73 0 - 8.8-10.0 HG3 PRO 30 - H SER 44 far 0 100 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (1.66, 7.95, 112.45 ppm; 4.59 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 41 + H SER 44 OK 97 100 100 97 5.2-5.6 3.0/1603=76, 4.2/1602=57...(10) HB3 GLN 42 + H SER 44 OK 77 81 100 95 5.0-6.0 4.6/183=61, 4.0/1602=59...(5) HG3 GLN 42 + H SER 44 OK 37 63 70 83 4.7-6.5 3.9/1601=50, 5.2/1602=45...(4) HG LEU 27 - H SER 44 far 5 100 5 - 6.0-7.7 HG LEU 51 - H SER 44 far 0 76 0 - 7.2-8.5 Violated in 8 structures by 0.03 A. Peak 6824 from nnoeabs.peaks (0.92, 7.95, 112.45 ppm; 3.96 A): 5 out of 7 assignments used, quality = 0.97: QD1 LEU 27 + H SER 44 OK 75 97 100 78 4.2-5.4 6827/2.9=36, 6829/962=25...(8) QD2 LEU 27 + H SER 44 OK 64 99 85 76 4.5-5.8 6829/962=26, 6827/2.9=25...(9) HB2 GLN 42 + H SER 44 OK 52 100 55 95 4.6-5.9 177/183=60, 2827/1602=50...(9) QD2 LEU 41 + H SER 44 OK 23 68 40 84 4.9-6.2 4.1/1603=46, 4.9/1602=35...(8) QD1 LEU 41 + H SER 44 OK 22 89 30 84 4.5-6.6 4.1/1603=46, 4.9/1602=35...(9) QG2 VAL 49 - H SER 44 far 0 100 0 - 8.5-10.6 QG2 ILE 22 - H SER 44 far 0 98 0 - 10.0-12.2 Violated in 4 structures by 0.01 A. Peak 6837 from nnoeabs.peaks (0.97, 7.78, 117.28 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 101 + H LEU 45 OK 81 83 100 98 3.5-4.2 7721/1454=48...(14) QG1 VAL 18 - H LEU 45 far 0 85 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (1.35, 7.78, 117.28 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.88: QB ALA 43 + H LEU 45 OK 88 89 100 100 4.2-4.7 6815=67, 3.6/1453=67...(14) HG3 LYS 46 - H LEU 45 far 4 78 5 - 5.4-7.1 HG2 LYS 46 - H LEU 45 far 0 78 0 - 6.2-7.0 QG2 THR 17 - H LEU 45 far 0 78 0 - 6.6-7.9 Violated in 18 structures by 0.15 A. Peak 6858 from nnoeabs.peaks (1.00, 6.90, 121.36 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 101 + H LYS 46 OK 94 95 100 100 2.6-4.1 7721=86, 6859/2.9=70...(19) HB3 LEU 27 - H LYS 46 far 0 99 0 - 9.1-11.8 QG1 VAL 18 - H LYS 46 far 0 93 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (3.92, 6.90, 121.36 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 43 + H LYS 46 OK 100 100 100 100 3.3-3.9 6812=72, 6805/2929=57...(15) Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (4.06, 6.90, 121.36 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H LYS 46 OK 99 99 100 100 3.7-4.7 3.6/1454=78, 6819=78...(10) HA TYR 102 + H LYS 46 OK 90 92 100 98 5.1-5.9 7746/2.9=59...(11) Violated in 0 structures by 0.00 A. Peak 6870 from nnoeabs.peaks (0.92, 7.92, 110.25 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.81: QG2 VAL 49 + H ASP 47 OK 81 100 95 86 4.8-7.1 992/6894=64, 6873/983=54 QD1 LEU 27 - H ASP 47 far 10 100 10 - 5.6-7.6 QD2 LEU 27 - H ASP 47 far 0 100 0 - 6.9-8.8 HB2 GLN 42 - H ASP 47 far 0 100 0 - 7.5-9.3 QD1 LEU 41 - H ASP 47 far 0 97 0 - 8.2-10.8 Violated in 20 structures by 0.69 A. Peak 6876 from nnoeabs.peaks (2.85, 7.77, 103.67 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.97: HB2 ASN 79 + H GLY 48 OK 97 97 100 100 4.6-5.9 8341=74, 7375/3.0=55...(15) HG CYS 52 - H GLY 48 far 5 100 5 - 5.7-8.1 HB2 TYR 67 - H GLY 48 far 0 93 0 - 7.2-9.0 HB3 TYR 67 - H GLY 48 far 0 93 0 - 8.5-10.4 Violated in 13 structures by 0.37 A. Peak 6877 from nnoeabs.peaks (2.17, 7.77, 103.67 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 80 + H GLY 48 OK 96 97 100 100 2.8-4.8 2.1/7395=61, 6883/3.0=47...(16) HB VAL 49 + H GLY 48 OK 89 95 100 95 4.5-5.3 3.9/1457=62, 2.1/6880=28...(9) HB VAL 26 - H GLY 48 far 0 81 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (1.27, 7.77, 103.67 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H GLY 48 OK 99 99 100 100 2.9-4.9 7395=75, 7418/6879=58...(22) QG2 ILE 80 + H GLY 48 OK 84 99 85 100 4.7-6.5 8351/3.0=62...(20) Violated in 4 structures by 0.02 A. Peak 6879 from nnoeabs.peaks (1.02, 7.77, 103.67 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 101 + H GLY 48 OK 88 90 100 97 3.8-5.1 7418/7395=53, 7728=43...(13) HB3 LEU 27 - H GLY 48 far 0 98 0 - 9.0-12.2 Violated in 4 structures by 0.04 A. Peak 6880 from nnoeabs.peaks (0.90, 7.77, 103.67 ppm; 4.58 A): 3 out of 7 assignments used, quality = 0.98: QG2 VAL 49 + H GLY 48 OK 76 78 100 97 4.0-6.0 4.0/1457=58, 6873/209=35...(11) QG1 VAL 49 + H GLY 48 OK 75 90 90 92 4.2-6.1 4.0/1457=58, 2.1/6877=34...(8) HG13 ILE 80 + H GLY 48 OK 60 60 100 99 2.8-5.6 2.1/7395=58, ~6883=41...(14) QD1 LEU 27 - H GLY 48 far 0 63 0 - 6.2-8.0 QD2 LEU 27 - H GLY 48 far 0 71 0 - 7.2-9.7 HB2 GLN 42 - H GLY 48 far 0 85 0 - 8.0-11.5 QD2 LEU 41 - H GLY 48 far 0 98 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 6881 from nnoeabs.peaks (0.62, 7.77, 103.67 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 51 + H GLY 48 OK 99 100 100 99 3.1-4.5 6935/3.0=77, 6891/3.0=62...(16) QD1 LEU 45 + H GLY 48 OK 34 78 55 79 5.7-7.8 3.1/2891=27, 3.1/2884=27...(7) QG2 VAL 26 - H GLY 48 far 0 100 0 - 7.7-9.5 QG1 VAL 26 - H GLY 48 far 0 97 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (8.24, 7.92, 110.25 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.86: H VAL 49 + H ASP 47 OK 86 97 100 89 4.3-5.1 211/207=62, 992/6870=62 Violated in 11 structures by 0.07 A. Peak 6896 from nnoeabs.peaks (1.15, 8.25, 122.68 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 50 + H VAL 49 OK 96 96 100 100 4.2-4.8 6918=96, 8493/991=82...(6) HB3 LEU 54 - H VAL 49 far 0 98 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (2.87, 8.25, 122.68 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.89: HB2 ASN 79 + H VAL 49 OK 67 68 100 99 3.3-4.4 3.5/6910=69...(10) HG CYS 52 + H VAL 49 OK 66 89 80 93 4.1-7.1 ~6041=39, ~6038=39...(9) Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (7.41, 8.25, 122.68 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + H VAL 49 OK 100 100 100 100 2.3-4.7 8145=88, 7381/992=80...(10) H SER 72 - H VAL 49 far 0 97 0 - 9.3-12.0 H GLU 75 - H VAL 49 far 0 96 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.76, 7.57, 116.46 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 66 + H CYS 52 OK 97 97 100 100 3.7-4.5 7197=82, 7189/1008=65...(10) QG2 ILE 63 + H CYS 52 OK 80 100 80 100 5.4-6.3 7124=74, 7142/1007=63...(13) QD1 LEU 84 - H CYS 52 far 0 92 0 - 7.7-8.9 QD1 LEU 91 - H CYS 52 far 0 85 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.92, 7.57, 116.46 ppm; 4.65 A): 2 out of 7 assignments used, quality = 0.99: QG2 VAL 49 + H CYS 52 OK 94 100 100 94 4.9-5.7 3031/1616=72...(9) QD1 ILE 63 + H CYS 52 OK 80 81 100 100 4.2-5.3 7129=75, 7146/3.0=69...(14) QD1 LEU 55 - H CYS 52 far 14 92 15 - 5.1-8.0 QD1 LEU 27 - H CYS 52 far 0 99 0 - 6.6-9.3 QD2 LEU 27 - H CYS 52 far 0 100 0 - 7.4-9.6 QD1 LEU 117 - H CYS 52 far 0 97 0 - 8.2-9.5 QD1 LEU 41 - H CYS 52 far 0 96 0 - 9.4-13.2 Violated in 1 structures by 0.01 A. Peak 6946 from nnoeabs.peaks (2.86, 7.57, 116.46 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.90: HG CYS 52 + H CYS 52 OK 83 96 100 86 2.1-3.5 3.4/1008=43, 3.4/1007=39...(10) HB2 ASN 79 + H CYS 52 OK 45 81 100 56 2.5-4.8 6955/1008=12...(11) HB2 TYR 67 - H CYS 52 far 0 71 0 - 7.6-9.3 HB3 TYR 67 - H CYS 52 far 0 71 0 - 8.9-10.7 Violated in 1 structures by 0.00 A. Peak 6960 from nnoeabs.peaks (1.13, 8.54, 120.08 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + H ARG 53 OK 99 100 100 99 4.8-5.5 3063/1620=72...(10) HB3 LEU 54 + H ARG 53 OK 75 81 100 93 5.0-5.8 4.0/1462=71, 4.6/1629=48...(7) QD2 LEU 117 - H ARG 53 far 0 100 0 - 7.0-9.6 QG2 THR 62 - H ARG 53 far 0 68 0 - 8.6-9.7 Violated in 12 structures by 0.06 A. Peak 6961 from nnoeabs.peaks (0.90, 8.54, 120.08 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 49 + H ARG 53 OK 92 92 100 100 3.6-4.5 8407=92, 6903/3153=57...(13) QG2 VAL 49 + H ARG 53 OK 37 76 50 97 3.6-6.2 2.1/8407=77, 3.2/1621=51...(9) QD1 LEU 27 - H ARG 53 far 0 60 0 - 6.2-8.8 QD2 LEU 27 - H ARG 53 far 0 68 0 - 6.3-9.5 QD2 LEU 59 - H ARG 53 far 0 92 0 - 8.0-11.7 QD1 LEU 117 - H ARG 53 far 0 96 0 - 8.4-9.4 HG13 ILE 80 - H ARG 53 far 0 63 0 - 8.4-9.7 QD2 LEU 41 - H ARG 53 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (0.74, 8.54, 120.08 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.57: QG2 ILE 63 + H ARG 53 OK 57 81 75 94 5.2-6.4 7142/233=45, 7144/4.4=40...(11) QD1 LEU 114 - H ARG 53 far 0 90 0 - 7.8-10.1 QD1 LEU 91 - H ARG 53 far 0 100 0 - 9.6-13.4 QD1 LEU 84 - H ARG 53 far 0 99 0 - 9.8-11.0 Violated in 20 structures by 1.29 A. Peak 6963 from nnoeabs.peaks (0.60, 8.54, 120.08 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 26 + H ARG 53 OK 95 96 100 100 3.2-4.5 8235=58, 6505/3.0=58...(19) QG2 VAL 26 + H ARG 53 OK 58 71 85 97 5.0-6.2 2.1/8235=56, ~6505=38...(14) QD1 LEU 51 - H ARG 53 far 4 78 5 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (0.62, 8.94, 121.12 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + H LEU 54 OK 99 100 100 100 3.4-4.1 8231=55, 6510/3.0=52...(20) QG1 VAL 26 + H LEU 54 OK 99 99 100 100 2.1-3.2 6506/3.0=57, 8236=49...(25) QD1 LEU 51 - H LEU 54 far 0 100 0 - 6.1-6.9 QD1 LEU 45 - H LEU 54 far 0 71 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (7.11, 8.12, 118.27 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 83 + H LEU 55 OK 99 100 100 99 3.1-5.1 7002/1027=57...(9) HE ARG 53 - H LEU 55 far 0 76 0 - 8.0-9.7 Violated in 8 structures by 0.09 A. Peak 7006 from nnoeabs.peaks (0.63, 8.12, 118.27 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 26 + H LEU 55 OK 99 100 100 99 5.2-5.9 6510/3.6=64, 8231/243=55...(13) QG1 VAL 26 + H LEU 55 OK 93 93 100 100 4.3-4.6 6506/3.6=64, 8236/243=47...(17) QD1 LEU 21 - H LEU 55 far 0 63 0 - 6.1-7.3 QD1 LEU 51 - H LEU 55 far 0 100 0 - 6.4-7.3 QD1 LEU 45 - H LEU 55 far 0 85 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 7021 from nnoeabs.peaks (1.61, 7.62, 116.71 ppm; 4.42 A): 4 out of 7 assignments used, quality = 1.00: HG12 ILE 63 + H GLU 56 OK 98 99 100 99 3.9-4.8 1.8/7132=50, 7133=47...(14) HB2 LEU 59 + H GLU 56 OK 78 92 100 85 4.9-5.8 3.7/7081=58, 7022/2.9=23...(7) HG2 ARG 53 + H GLU 56 OK 63 100 75 84 5.6-6.9 3146/1635=55...(5) HG2 ARG 57 + H GLU 56 OK 25 60 60 69 3.8-7.3 3315/4.6=18, 3.0/3299=14...(12) HG LEU 51 - H GLU 56 far 0 71 0 - 9.2-9.7 HG LEU 126 - H GLU 56 far 0 93 0 - 9.3-20.5 HB3 LEU 126 - H GLU 56 far 0 99 0 - 9.9-22.8 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (0.75, 7.62, 116.71 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.82: QG2 ILE 63 + H GLU 56 OK 82 97 90 94 5.6-6.3 3.2/7132=46, 3.2/7133=40...(9) QG2 VAL 66 - H GLU 56 poor 17 76 35 66 5.4-7.2 3529/7132=19...(7) QD1 LEU 91 - H GLU 56 far 0 99 0 - 6.9-10.2 QD2 LEU 93 - H GLU 56 far 0 100 0 - 9.0-13.0 QD1 LEU 114 - H GLU 56 far 0 68 0 - 9.1-11.0 Violated in 20 structures by 1.17 A. Peak 7031 from nnoeabs.peaks (0.99, 7.59, 117.24 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 58 + H ARG 57 OK 99 100 100 99 2.8-5.3 3375/1466=78...(12) QD1 LEU 58 + H ARG 57 OK 95 97 100 98 2.7-5.8 4.8/1466=61...(10) Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (0.62, 7.59, 117.24 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 26 + H ARG 57 OK 98 99 100 100 3.7-4.6 6506/1639=52...(22) QG2 VAL 26 - H ARG 57 far 15 100 15 - 5.4-6.5 QD1 LEU 45 - H ARG 57 far 0 71 0 - 9.7-11.9 QD1 LEU 51 - H ARG 57 far 0 100 0 - 9.7-10.5 Violated in 5 structures by 0.04 A. Peak 7033 from nnoeabs.peaks (0.22, 7.59, 117.24 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + H ARG 57 OK 100 100 100 100 3.9-4.2 6976=96, 3206/1639=79...(15) QD2 LEU 21 + H ARG 57 OK 77 89 95 91 5.8-7.0 6420/1639=53...(12) Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.66, 7.59, 117.24 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.98: H LEU 59 + H ARG 57 OK 98 99 100 100 3.2-3.9 271/1466=85, 7070/3.6=68...(11) Violated in 0 structures by 0.00 A. Peak 7052 from nnoeabs.peaks (0.86, 7.72, 117.75 ppm; 4.62 A): 4 out of 6 assignments used, quality = 0.96: QD1 LEU 59 + H LEU 58 OK 77 83 100 93 3.9-5.9 4.6/271=64, 7056/1047=29...(14) QD2 LEU 59 + H LEU 58 OK 68 83 95 87 3.2-6.2 4.6/271=64, 7082=23...(8) QD2 LEU 55 + H LEU 58 OK 35 93 45 83 4.3-6.8 4.0/8573=61, 3417/271=19...(7) QD2 LEU 126 + H LEU 58 OK 25 97 70 35 4.1-15.4 5417=17, 2.1/5410=10...(4) QD1 ILE 124 - H LEU 58 far 11 71 15 - 5.3-8.1 QD2 LEU 114 - H LEU 58 far 0 97 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (0.64, 7.72, 117.75 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 24 + H LEU 58 OK 83 83 100 100 3.4-6.0 8506/1049=76, 6478=73...(10) QG2 VAL 26 - H LEU 58 far 4 87 5 - 5.9-7.4 QD1 LEU 21 - H LEU 58 far 0 97 0 - 8.2-9.7 Violated in 7 structures by 0.17 A. Peak 7054 from nnoeabs.peaks (0.22, 7.72, 117.75 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 54 + H LEU 58 OK 98 99 100 100 3.5-4.4 7068/1049=62, 6975=54...(16) QD2 LEU 21 - H LEU 58 far 0 97 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (3.76, 7.72, 117.75 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 54 + H LEU 58 OK 96 97 100 99 4.4-5.3 3206/7054=68...(6) HA CYS 87 - H LEU 58 far 0 100 0 - 8.3-10.0 HB3 SER 90 - H LEU 58 far 0 73 0 - 9.0-10.4 Violated in 14 structures by 0.16 A. Peak 7070 from nnoeabs.peaks (4.17, 8.67, 119.71 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 56 + H LEU 59 OK 99 100 100 99 3.3-4.0 8300=86, 2.9/7081=62...(10) HA3 GLY 61 - H LEU 59 far 0 65 0 - 8.0-8.7 HA PHE 83 - H LEU 59 far 0 85 0 - 8.1-9.7 HA ILE 63 - H LEU 59 far 0 60 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7071 from nnoeabs.peaks (4.07, 8.67, 119.71 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 55 + H LEU 59 OK 94 95 100 100 3.4-4.1 6999=74, 8573/271=64...(16) HA LEU 24 - H LEU 59 far 0 65 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (3.55, 8.67, 119.71 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 60 + H LEU 59 OK 100 100 100 100 2.7-3.9 1.8/7073=84, 7093=82...(9) HA ASN 118 - H LEU 59 far 0 100 0 - 6.5-8.9 HA LEU 51 - H LEU 59 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7073 from nnoeabs.peaks (3.34, 8.67, 119.71 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 60 + H LEU 59 OK 100 100 100 100 2.8-3.9 7092=82, 8308/3.0=72...(10) HD2 ARG 57 - H LEU 59 far 0 73 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (2.04, 8.67, 119.71 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 60 + H LEU 59 OK 99 100 100 99 5.0-5.4 2.3/7073=76, 2.3/7072=70...(6) HB2 GLU 56 + H LEU 59 OK 70 100 75 94 5.5-6.0 3.0/7070=66...(4) HB ILE 63 - H LEU 59 far 0 76 0 - 8.0-9.1 HB3 ARG 53 - H LEU 59 far 0 83 0 - 8.3-9.9 Violated in 20 structures by 0.43 A. Peak 7081 from nnoeabs.peaks (7.63, 8.67, 119.71 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.96: H GLU 56 + H LEU 59 OK 96 100 100 96 4.4-4.8 2.9/7070=61, 3.6/7071=52...(10) H ALA 122 - H LEU 59 far 0 68 0 - 8.7-11.4 H LYS 119 - H LEU 59 far 0 60 0 - 10.0-11.8 Violated in 20 structures by 0.44 A. Peak 7087 from nnoeabs.peaks (1.10, 8.67, 119.71 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 62 - H LEU 59 far 10 99 10 - 6.0-6.7 QG2 VAL 120 - H LEU 59 far 4 81 5 - 6.1-8.2 Violated in 20 structures by 1.29 A. Peak 7094 from nnoeabs.peaks (0.85, 8.33, 116.84 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 55 + H THR 62 OK 96 100 100 96 3.3-5.7 7117/1065=51...(10) QD1 LEU 59 + H THR 62 OK 26 99 35 75 5.8-7.2 7117/1065=33...(5) QD2 LEU 126 - H THR 62 far 0 76 0 - 7.1-19.6 Violated in 2 structures by 0.02 A. Peak 7095 from nnoeabs.peaks (0.95, 8.33, 116.84 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H THR 62 OK 97 97 100 100 4.5-5.2 3.2/7098=75...(10) QD1 LEU 55 + H THR 62 OK 86 90 100 95 5.2-5.9 2.1/7094=61, ~7101=35...(11) QG2 ILE 124 - H THR 62 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (1.63, 8.33, 116.84 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.87: HG12 ILE 63 + H THR 62 OK 75 76 100 99 3.5-4.2 3.0/7098=71...(10) HB2 LEU 59 + H THR 62 OK 48 100 60 81 4.9-6.7 7078/4.0=59...(6) HG3 ARG 85 - H THR 62 far 0 83 0 - 9.3-13.3 HG2 ARG 53 - H THR 62 far 0 92 0 - 9.5-11.7 HB3 LEU 126 - H THR 62 far 0 78 0 - 10.0-22.7 Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (1.83, 8.33, 116.84 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.98: HG13 ILE 63 + H THR 62 OK 94 96 100 98 5.0-5.7 3.0/7098=73...(10) HB2 PRO 60 + H THR 62 OK 59 60 100 98 4.6-5.7 2.3/7100=87, 4.2/285=68...(5) HG3 ARG 53 - H THR 62 far 0 100 0 - 8.9-12.4 HB3 ARG 57 - H THR 62 far 0 83 0 - 9.4-10.7 Violated in 3 structures by 0.00 A. Peak 7098 from nnoeabs.peaks (2.07, 8.33, 116.84 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.91: HB ILE 63 + H THR 62 OK 91 97 100 93 4.0-4.4 1068/1469=71...(9) HG2 GLU 64 - H THR 62 far 0 100 0 - 6.3-9.8 HG3 PRO 60 - H THR 62 far 0 63 0 - 6.5-7.2 HB2 ARG 57 - H THR 62 far 0 100 0 - 9.4-10.1 Violated in 14 structures by 0.06 A. Peak 7099 from nnoeabs.peaks (2.32, 8.33, 116.84 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 60 + H THR 62 OK 99 100 100 99 4.5-5.7 2.3/7100=90, 4.2/285=71...(4) HG3 GLU 56 + H THR 62 OK 94 99 100 95 3.3-5.6 4.0/8299=55...(9) HB3 GLU 82 - H THR 62 far 0 87 0 - 7.7-10.8 HB2 GLU 82 - H THR 62 far 0 87 0 - 9.5-11.2 Violated in 1 structures by 0.01 A. Peak 7100 from nnoeabs.peaks (4.48, 8.33, 116.84 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.84: HA PRO 60 + H THR 62 OK 84 97 100 86 3.1-3.6 278/285=60, 7024/8299=37...(6) HA SER 90 - H THR 62 far 0 92 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (10.09, 8.44, 121.79 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.92: H GLY 61 + H ILE 63 OK 92 100 100 92 3.5-4.4 285/1469=78...(6) Violated in 0 structures by 0.00 A. Peak 7134 from nnoeabs.peaks (2.29, 8.44, 121.79 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.76: HG3 GLU 56 + H ILE 63 OK 76 78 100 98 2.8-4.8 8303=58, 4.0/8302=55...(12) HB3 PRO 60 - H ILE 63 poor 14 68 20 - 6.1-7.2 HB2 CYS 87 - H ILE 63 far 0 71 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7155 from nnoeabs.peaks (2.53, 9.24, 127.77 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: HG2 GLU 82 + H GLU 64 OK 94 95 100 100 2.7-4.9 1.8/8437=79, 8438=75...(8) Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (2.97, 9.24, 127.77 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.68: HG3 GLU 82 + H GLU 64 OK 68 68 100 100 2.4-4.6 1.8/7155=84, 8437=68...(8) Violated in 0 structures by 0.00 A. Peak 7159 from nnoeabs.peaks (6.99, 9.24, 127.77 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 7160 from nnoeabs.peaks (8.43, 7.21, 119.71 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.90: H ILE 63 + H LYS 65 OK 90 100 90 100 5.6-7.0 3.0/7172=89...(5) H GLU 82 - H LYS 65 far 5 96 5 - 6.5-7.9 Violated in 20 structures by 0.89 A. Peak 7162 from nnoeabs.peaks (2.94, 7.21, 119.71 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLU 82 + H LYS 65 OK 97 99 100 98 2.6-4.3 1.8/7163=64, 7445=50...(11) Violated in 2 structures by 0.03 A. Peak 7163 from nnoeabs.peaks (2.51, 7.21, 119.71 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 82 + H LYS 65 OK 100 100 100 100 2.6-4.4 1.8/7162=85, 7444=68...(13) Violated in 2 structures by 0.02 A. Peak 7164 from nnoeabs.peaks (2.35, 7.21, 119.71 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 82 + H LYS 65 OK 95 97 100 98 3.6-5.7 3.0/7162=78, 3.0/7163=71...(7) HB2 GLU 82 + H LYS 65 OK 90 97 95 98 4.7-6.3 3.0/7162=78, 3.0/7163=71...(7) Violated in 12 structures by 0.16 A. Peak 7165 from nnoeabs.peaks (0.75, 7.21, 119.71 ppm; 3.13 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 63 + H LYS 65 OK 98 99 100 99 1.9-3.3 7125=69, 295/299=39...(20) QG2 VAL 66 + H LYS 65 OK 44 85 60 86 3.8-5.4 4.0/1472=28, 7194/3.0=25...(15) Violated in 1 structures by 0.01 A. Peak 7172 from nnoeabs.peaks (4.14, 7.21, 119.71 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA ILE 63 + H LYS 65 OK 99 99 100 99 3.6-4.8 7122=67, 293/299=64...(13) HB3 SER 78 - H LYS 65 far 0 89 0 - 6.0-10.0 HA PHE 83 - H LYS 65 far 0 100 0 - 6.9-9.1 HA SER 78 - H LYS 65 far 0 73 0 - 7.1-9.6 HA GLU 56 - H LYS 65 far 0 71 0 - 9.1-10.9 Violated in 6 structures by 0.13 A. Peak 7206 from nnoeabs.peaks (7.41, 9.60, 127.29 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + H TYR 67 OK 100 100 100 100 3.7-4.2 8141=98, 1.7/7207=91...(9) H GLU 75 - H TYR 67 far 0 95 0 - 7.9-9.8 H SER 72 - H TYR 67 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 7207 from nnoeabs.peaks (8.11, 9.60, 127.29 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: HD22 ASN 79 + H TYR 67 OK 97 98 100 99 2.1-3.2 8142=63, 1.7/7206=62...(12) Violated in 0 structures by 0.00 A. Peak 7208 from nnoeabs.peaks (0.93, 9.60, 127.29 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 49 + H TYR 67 OK 94 99 100 95 3.2-5.0 6912/8141=56...(9) QD1 ILE 63 - H TYR 67 far 0 93 0 - 6.3-7.0 QD1 LEU 55 - H TYR 67 far 0 99 0 - 8.1-12.1 Violated in 1 structures by 0.01 A. Peak 7209 from nnoeabs.peaks (3.93, 9.60, 127.29 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 68 + H TYR 67 OK 96 96 100 100 4.4-4.7 4.8=92, ~8296=44...(12) HD2 PRO 68 + H TYR 67 OK 93 93 100 100 3.8-4.4 4.8=92, ~8296=44...(12) HA SER 74 - H TYR 67 far 0 78 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (0.92, 8.26, 117.58 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 49 + H GLU 69 OK 97 100 100 97 4.2-5.2 7262/7244=57...(13) Violated in 20 structures by 0.60 A. Peak 7241 from nnoeabs.peaks (0.71, 8.26, 117.58 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 66 + H GLU 69 OK 97 97 100 100 4.8-5.5 7179/324=77, 7223/320=77...(13) HG3 GLU 75 - H GLU 69 far 0 100 0 - 6.7-9.7 Violated in 12 structures by 0.19 A. Peak 7242 from nnoeabs.peaks (2.85, 8.26, 117.58 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.97: HB2 TYR 67 + H GLU 69 OK 83 92 100 90 5.0-5.7 3.0/8736=64, 4.8/325=26...(9) HB3 TYR 67 + H GLU 69 OK 83 92 100 90 3.9-4.3 3.0/8736=64, 4.8/325=26...(9) HB2 ASN 79 - H GLU 69 far 0 97 0 - 8.4-10.3 HG CYS 52 - H GLU 69 far 0 100 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 7243 from nnoeabs.peaks (3.47, 8.26, 117.58 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 70 + H GLU 69 OK 99 99 100 100 3.7-4.0 1.8/7244=78, 7266/3.0=70...(17) Violated in 2 structures by 0.00 A. Peak 7244 from nnoeabs.peaks (3.61, 8.26, 117.58 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 70 + H GLU 69 OK 100 100 100 100 2.9-3.3 1.8/7243=71, 7265/3.0=65...(21) HA GLU 75 - H GLU 69 far 0 65 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (1.46, 9.10, 121.85 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 75 + H ARG 71 OK 100 100 100 100 2.2-5.8 8334=74, 3.0/8415=68...(13) HD2 LYS 46 - H ARG 71 far 0 100 0 - 9.4-14.5 HD2 LYS 65 - H ARG 71 far 0 96 0 - 9.4-13.8 Violated in 2 structures by 0.09 A. Peak 7280 from nnoeabs.peaks (2.84, 9.10, 121.85 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.85: HB3 TYR 67 + H ARG 71 OK 77 100 100 77 5.1-5.9 8312/3.5=29, 7377/3.9=25...(6) HB2 TYR 67 + H ARG 71 OK 34 100 45 76 5.6-6.7 8312/3.5=28, 7377/3.9=25...(6) HB2 CYS 76 - H ARG 71 poor 19 78 35 68 5.2-7.7 7306/8336=42...(6) HB2 ASN 79 - H ARG 71 far 0 100 0 - 9.1-11.5 Violated in 20 structures by 0.33 A. Peak 7284 from nnoeabs.peaks (1.45, 7.42, 111.59 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLU 75 + H SER 72 OK 97 100 100 97 3.5-5.1 7279/334=53, 3.0/7285=47...(10) HB3 LEU 101 - HE21 GLN 105 far 0 80 0 - 8.3-11.6 HD2 LYS 46 - HE21 GLN 105 far 0 91 0 - 9.3-15.3 HD2 LYS 46 - H SER 72 far 0 100 0 - 9.5-15.3 HG2 LYS 109 - HE21 GLN 105 far 0 57 0 - 9.5-12.7 Violated in 13 structures by 0.40 A. Peak 7285 from nnoeabs.peaks (0.71, 7.42, 111.59 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLU 75 + H SER 72 OK 95 97 100 97 2.4-5.5 3.0/7284=80, 3.6/7287=57...(6) QD1 LEU 77 - HE21 GLN 105 far 0 62 0 - 7.7-11.3 QD1 LEU 77 - H SER 72 far 0 73 0 - 7.9-8.7 QG1 VAL 66 - H SER 72 far 0 89 0 - 9.6-11.4 Violated in 2 structures by 0.03 A. Peak 7287 from nnoeabs.peaks (3.59, 7.42, 111.59 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 75 + H SER 72 OK 99 100 100 99 5.3-6.4 3.0/7284=84, 3.6/7285=64...(11) HD2 PRO 70 - H SER 72 far 8 78 10 - 5.6-8.3 HA2 GLY 48 - H SER 72 far 0 99 0 - 10.0-13.9 Violated in 20 structures by 0.80 A. Peak 7297 from nnoeabs.peaks (0.70, 8.35, 111.98 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 77 + H SER 74 OK 99 99 100 100 3.6-5.3 7298/2.9=76, ~8510=43...(17) HG3 GLU 75 + H SER 74 OK 68 99 90 77 4.3-6.6 5.1/352=48, ~7302=24...(7) Violated in 0 structures by 0.00 A. Peak 7304 from nnoeabs.peaks (2.12, 7.40, 122.83 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.88: HB3 PRO 70 + H GLU 75 OK 88 93 95 100 4.5-6.6 1.8/7305=81, 3.9/8336=58...(11) Violated in 14 structures by 0.40 A. Peak 7305 from nnoeabs.peaks (2.25, 7.40, 122.83 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.95: HB2 PRO 70 + H GLU 75 OK 95 100 95 100 3.9-6.4 1.8/7304=78, 7322/356=62...(11) Violated in 16 structures by 0.44 A. Peak 7306 from nnoeabs.peaks (2.84, 7.40, 122.83 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.74: HB2 CYS 76 + H GLU 75 OK 74 76 100 97 4.3-5.6 4.0/356=72, 4.7/1645=46...(10) HB2 TYR 67 - H GLU 75 far 5 100 5 - 5.9-7.5 HB3 TYR 67 - H GLU 75 far 5 100 5 - 6.1-7.4 HB2 ASN 79 - H GLU 75 far 0 100 0 - 8.5-10.8 Violated in 12 structures by 0.14 A. Peak 7307 from nnoeabs.peaks (4.13, 7.40, 122.83 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.97: HB3 SER 72 + H GLU 75 OK 94 100 100 94 2.2-4.4 7281/352=64, 3902=31...(9) HB3 SER 78 + H GLU 75 OK 52 97 55 96 4.6-6.9 6097/2.9=77, ~6094=60, ~6095=59 Violated in 0 structures by 0.00 A. Peak 7321 from nnoeabs.peaks (2.11, 7.56, 117.77 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 70 + H CYS 76 OK 100 100 100 100 3.4-5.1 1.8/7322=74, 8319/2.9=56...(12) HB2 LEU 114 + H SER 113 OK 57 62 95 98 5.0-6.3 4.0/576=63, 3.0/7929=51...(10) HB2 LEU 101 - H SER 113 far 0 90 0 - 7.8-9.9 Violated in 1 structures by 0.01 A. Peak 7322 from nnoeabs.peaks (2.25, 7.56, 117.77 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: HB2 PRO 70 + H CYS 76 OK 100 100 100 100 3.2-5.1 8318=79, 8320/2.9=75...(11) HG3 GLU 94 - H SER 113 lone 1 68 45 5 4.7-10.8 8524/7930=3 HG2 GLU 94 - H SER 113 lone 1 88 40 4 4.7-10.1 8524/7930=3 HB3 LEU 117 - H SER 113 far 0 80 0 - 6.3-7.5 HB2 CYS 87 - H SER 113 far 0 68 0 - 8.6-10.1 HG2 GLU 38 - H SER 113 far 0 88 0 - 9.2-12.7 HG3 GLU 38 - H SER 113 far 0 89 0 - 9.6-12.1 Violated in 2 structures by 0.03 A. Peak 7323 from nnoeabs.peaks (1.23, 7.56, 117.77 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: HG LEU 77 + H CYS 76 OK 98 100 100 98 3.8-4.4 1142/1479=77...(8) HB3 LEU 111 + H SER 113 OK 72 78 100 92 5.2-5.7 5882/1515=60...(5) Violated in 0 structures by 0.00 A. Peak 7324 from nnoeabs.peaks (0.71, 7.56, 117.77 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: HG3 GLU 75 + H CYS 76 OK 92 97 100 94 3.5-5.2 3.0/358=75, 5.1/356=52...(7) QD1 LEU 114 + H SER 113 OK 85 85 100 99 5.1-5.6 1358/576=65, 2.1/7929=59...(15) QD1 LEU 77 + H CYS 76 OK 71 73 100 97 4.6-5.6 4.7/1479=58, 2.1/7323=44...(12) QD2 LEU 111 - H SER 113 far 11 71 15 - 5.0-6.7 QD2 LEU 54 - H SER 113 far 0 90 0 - 6.8-7.7 QG1 VAL 66 - H CYS 76 far 0 89 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7335 from nnoeabs.peaks (6.87, 8.51, 117.70 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 102 + H LEU 77 OK 100 100 100 100 5.0-6.0 4750/365=75, 4752/364=71...(9) HE22 GLN 103 - H LEU 77 far 0 65 0 - 7.8-11.6 Violated in 19 structures by 0.54 A. Peak 7356 from nnoeabs.peaks (1.86, 8.51, 117.70 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.86: HG3 GLU 73 + H LEU 77 OK 64 81 90 88 4.6-7.0 4.1/1653=58...(5) HG2 GLU 73 + H LEU 77 OK 61 78 90 86 4.9-6.6 4.1/1653=58...(5) HG LEU 84 - H LEU 77 far 0 68 0 - 9.7-10.6 Violated in 16 structures by 0.22 A. Peak 7359 from nnoeabs.peaks (7.22, 8.07, 113.93 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.81: QD TYR 67 + H SER 78 OK 81 81 100 100 4.0-5.0 2.2/7360=89, 7378/373=78...(9) QD TYR 102 - H SER 78 far 0 100 0 - 7.0-7.7 H LYS 65 - H SER 78 far 0 99 0 - 9.2-11.3 QE PHE 96 - H SER 78 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (6.80, 8.07, 113.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 67 + H SER 78 OK 94 95 100 100 4.0-4.9 4692/1148=73...(10) Violated in 8 structures by 0.05 A. Peak 7369 from nnoeabs.peaks (2.17, 7.84, 119.43 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.98: HG12 ILE 80 + H ASN 79 OK 98 99 100 99 4.1-5.5 1159/1482=84...(9) HB VAL 49 - H ASN 79 far 4 89 5 - 6.4-8.7 HB2 GLU 73 - H ASN 79 far 0 83 0 - 9.0-11.7 Violated in 7 structures by 0.07 A. Peak 7370 from nnoeabs.peaks (1.93, 7.84, 119.43 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.99: HB ILE 80 + H ASN 79 OK 97 97 100 99 4.8-5.2 3.9/1482=75, 3.0/7369=62...(9) HB2 ARG 81 + H ASN 79 OK 69 73 100 93 5.3-5.9 6114/3.6=60, 4.0/1664=57...(6) HB2 GLU 64 - H ASN 79 far 0 100 0 - 8.7-12.7 HB2 LEU 84 - H ASN 79 far 0 60 0 - 8.9-11.3 HB3 GLU 73 - H ASN 79 far 0 81 0 - 9.2-11.1 HB3 ARG 85 - H ASN 79 far 0 92 0 - 9.4-11.6 HB3 GLU 64 - H ASN 79 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (1.26, 7.84, 119.43 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + H ASN 79 OK 98 99 100 99 5.0-5.2 4097/1482=73...(11) QG2 ILE 80 + H ASN 79 OK 97 99 100 98 5.8-6.1 4.0/1482=71, 3.2/7369=56...(9) HG LEU 77 - H ASN 79 far 0 65 0 - 6.2-6.6 Violated in 18 structures by 0.12 A. Peak 7372 from nnoeabs.peaks (0.90, 7.84, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.75: QG2 VAL 49 + H ASN 79 OK 75 89 100 85 4.6-6.1 7381/1153=66...(6) QG1 VAL 49 - H ASN 79 far 4 81 5 - 6.3-7.7 Violated in 15 structures by 0.28 A. Peak 7378 from nnoeabs.peaks (7.22, 7.84, 119.43 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.90: QD TYR 67 + H ASN 79 OK 90 90 100 99 3.1-4.7 2.2/7379=59, 7363/375=53...(13) QD TYR 102 - H ASN 79 far 0 99 0 - 7.6-8.7 H LYS 65 - H ASN 79 far 0 100 0 - 7.8-9.4 QE PHE 96 - H ASN 79 far 0 60 0 - 8.8-9.8 Violated in 2 structures by 0.02 A. Peak 7379 from nnoeabs.peaks (6.81, 7.84, 119.43 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 67 + H ASN 79 OK 76 76 100 100 3.9-6.0 2.2/7378=87, 4683/375=63...(8) Violated in 6 structures by 0.15 A. Peak 7380 from nnoeabs.peaks (2.05, 7.41, 108.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.87: HG3 PRO 70 + HD21 ASN 79 OK 87 97 90 100 3.7-6.5 7273=95, 7272/1.7=90...(19) HB3 ARG 81 - HD21 ASN 79 far 0 100 0 - 8.2-10.4 Violated in 16 structures by 0.38 A. Peak 7381 from nnoeabs.peaks (0.91, 7.41, 108.67 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 49 + HD21 ASN 79 OK 99 99 100 100 2.0-4.0 6912=92, 7383/1.7=51...(22) QD1 ILE 63 - HD21 ASN 79 far 0 63 0 - 7.2-8.6 QD1 LEU 27 - HD21 ASN 79 far 0 95 0 - 9.2-11.6 QD1 LEU 55 - HD21 ASN 79 far 0 78 0 - 9.2-12.7 QD2 LEU 27 - HD21 ASN 79 far 0 97 0 - 9.7-12.6 Violated in 1 structures by 0.01 A. Peak 7382 from nnoeabs.peaks (2.06, 8.11, 108.67 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.93: HG3 PRO 70 + HD22 ASN 79 OK 81 85 95 100 2.8-6.2 7272=85, 7380/1.7=75...(17) HB3 GLU 38 + H GLY 39 OK 63 63 100 100 2.4-4.2 4.4=100 HG3 PRO 37 - H GLY 39 far 0 58 0 - 6.0-6.7 HB2 GLU 15 - H GLY 39 far 0 34 0 - 7.9-10.6 HB3 ARG 81 - HD22 ASN 79 far 0 99 0 - 9.4-11.1 HB ILE 63 - HD22 ASN 79 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 7383 from nnoeabs.peaks (0.93, 8.11, 108.67 ppm; 3.80 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 49 + HD22 ASN 79 OK 99 99 100 100 2.2-3.5 6912/1.7=72...(21) QD1 LEU 41 + H GLY 39 OK 25 62 50 81 4.0-7.0 4.3/1585=36, 6708/3.6=16...(14) HB2 GLN 42 - H GLY 39 far 0 58 0 - 5.4-8.0 QD1 ILE 63 - HD22 ASN 79 far 0 93 0 - 7.2-8.5 QD2 LEU 27 - H GLY 39 far 0 62 0 - 8.2-10.4 QD1 LEU 27 - H GLY 39 far 0 63 0 - 9.3-11.0 QD1 LEU 55 - HD22 ASN 79 far 0 99 0 - 9.4-13.1 QD1 LEU 27 - HD22 ASN 79 far 0 100 0 - 9.7-11.8 QG2 VAL 115 - H GLY 39 far 0 63 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7384 from nnoeabs.peaks (0.70, 8.11, 108.67 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 66 + HD22 ASN 79 OK 100 100 100 100 3.1-4.8 7200=100, 7203/1.7=87...(23) HG3 GLU 75 - HD22 ASN 79 far 15 100 15 - 4.7-8.1 QD1 LEU 114 - H GLY 39 far 0 37 0 - 7.9-9.1 QD1 LEU 77 - HD22 ASN 79 far 0 97 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7385 from nnoeabs.peaks (3.62, 8.11, 108.67 ppm; 4.85 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 70 + HD22 ASN 79 OK 98 98 100 100 3.2-5.0 2.3/7272=92, 7275=74...(19) HA2 GLY 39 + H GLY 39 OK 51 51 100 100 2.8-2.9 2.9=100 HA LEU 41 - H GLY 39 far 0 41 0 - 6.8-7.4 HA ILE 80 - HD22 ASN 79 far 0 90 0 - 7.5-7.8 HA LEU 111 - H GLY 39 far 0 55 0 - 9.0-11.1 HA LYS 46 - HD22 ASN 79 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (3.60, 7.41, 108.67 ppm; 4.93 A): 3 out of 3 assignments used, quality = 1.00: HD2 PRO 70 + HD21 ASN 79 OK 99 99 100 100 4.3-6.1 2.3/7273=87, 7276=79...(19) HA2 GLY 48 + HD21 ASN 79 OK 76 76 100 100 2.3-5.9 3.6/6910=62, 7373/3.5=49...(14) HA GLU 75 + HD21 ASN 79 OK 37 83 70 64 4.2-7.2 6098/1153=38...(7) Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (4.23, 7.41, 108.67 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 48 + HD21 ASN 79 OK 90 90 100 100 2.2-5.0 3.6/6910=67, 6887/3.5=66...(13) HA VAL 66 + HD21 ASN 79 OK 89 89 100 100 4.8-6.3 3.2/7203=70, 3.6/7206=70...(16) HA CYS 52 - HD21 ASN 79 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 7388 from nnoeabs.peaks (4.23, 8.11, 108.67 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.98: HA VAL 66 + HD22 ASN 79 OK 94 95 100 100 3.6-5.6 3.6/7207=65, 3.2/7200=65...(18) HA3 GLY 48 + HD22 ASN 79 OK 61 83 75 99 3.8-6.5 6887/3.5=51, 7375/3.5=40...(13) HA CYS 52 - HD22 ASN 79 far 0 99 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 7405 from nnoeabs.peaks (0.59, 8.37, 119.47 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 77 + H ILE 80 OK 75 76 100 99 4.8-5.2 4.0/1667=65...(9) QD1 LEU 51 + H ILE 80 OK 64 65 100 97 3.2-5.0 7423/3.0=70, 7403/4.0=62...(9) QG1 VAL 50 - H ILE 80 far 0 60 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 7406 from nnoeabs.peaks (1.43, 8.37, 119.47 ppm; 4.71 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 98 + H ILE 80 OK 99 99 100 99 4.2-5.1 7436/1483=59...(13) HB2 LEU 51 + H ILE 80 OK 70 98 95 75 4.7-6.8 ~7423=37, 3.1/7405=29...(6) HB3 LEU 101 - H ILE 80 far 0 97 0 - 7.0-9.1 HD2 LYS 65 - H ILE 80 far 0 93 0 - 7.2-11.5 HB3 LEU 45 - H ILE 80 far 0 81 0 - 7.2-8.6 HD3 LYS 65 - H ILE 80 far 0 93 0 - 7.2-13.0 HB3 GLU 75 - H ILE 80 far 0 81 0 - 7.4-8.7 HD2 LYS 46 - H ILE 80 far 0 60 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 7407 from nnoeabs.peaks (4.24, 8.37, 119.47 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.98: HA3 GLY 48 + H ILE 80 OK 98 99 100 99 2.6-4.6 7374/380=51, 8512/3.0=46...(12) HA CYS 52 - H ILE 80 far 0 83 0 - 6.6-7.6 HA VAL 66 - H ILE 80 far 0 65 0 - 6.6-7.3 Violated in 1 structures by 0.00 A. Peak 7430 from nnoeabs.peaks (7.85, 9.06, 117.40 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: H PHE 83 + H ARG 81 OK 100 100 100 100 4.2-4.9 1681=96, 398/390=80...(12) H ASN 79 + H ARG 81 OK 96 96 100 100 4.2-4.9 1664=96, 1482/1483=76...(11) HD21 ASN 99 - H ARG 81 far 0 76 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 7431 from nnoeabs.peaks (0.76, 9.06, 117.40 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 84 + H ARG 81 OK 90 90 100 100 3.1-4.3 7433/2.9=84, 7402/4.4=72...(21) QG2 VAL 66 - H ARG 81 poor 10 98 25 39 5.6-8.4 7195/1670=18...(4) QG2 ILE 63 - H ARG 81 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 7432 from nnoeabs.peaks (0.58, 9.06, 117.40 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 77 + H ARG 81 OK 99 99 100 100 4.5-5.5 7342=94, 7419/5744=73...(8) QD2 LEU 45 - H ARG 81 far 0 68 0 - 8.5-10.7 QG1 VAL 50 - H ARG 81 far 0 93 0 - 9.7-11.0 Violated in 4 structures by 0.04 A. Peak 7436 from nnoeabs.peaks (1.43, 9.06, 117.40 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 98 + H ARG 81 OK 97 97 100 100 3.0-4.1 7659=82, 7664/4.0=65...(14) HB2 LEU 51 - H ARG 81 far 0 93 0 - 6.4-7.7 HB3 LEU 101 - H ARG 81 far 0 100 0 - 6.9-9.1 HD3 LYS 65 - H ARG 81 far 0 98 0 - 7.7-14.0 HD2 LYS 65 - H ARG 81 far 0 98 0 - 7.9-12.7 HB3 LEU 45 - H ARG 81 far 0 90 0 - 8.8-9.9 HB3 GLU 75 - H ARG 81 far 0 90 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (4.17, 9.06, 117.40 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: HA SER 78 + H ARG 81 OK 99 100 100 100 3.5-4.2 8658=79, 6114/4112=69...(12) HA PHE 83 - H ARG 81 far 0 71 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (0.76, 8.45, 124.13 ppm; 4.63 A): 3 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + H GLU 82 OK 89 90 100 98 4.2-5.6 7433/3.6=68...(12) QG2 ILE 63 + H GLU 82 OK 68 100 70 97 4.9-6.7 7143/1175=62...(7) QG2 VAL 66 + H GLU 82 OK 33 98 40 85 4.3-6.9 7195/6119=38...(9) Violated in 1 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (0.94, 8.45, 124.13 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H GLU 82 OK 100 100 100 100 4.7-6.1 8648/1174=72...(12) QD1 LEU 55 - H GLU 82 poor 16 100 35 46 5.9-9.2 7465/398=27...(4) QG2 VAL 49 - H GLU 82 far 0 89 0 - 7.8-9.4 Violated in 11 structures by 0.22 A. Peak 7463 from nnoeabs.peaks (1.92, 7.84, 121.12 ppm; 4.28 A): 4 out of 6 assignments used, quality = 0.96: HB ILE 80 + H PHE 83 OK 61 100 65 95 5.3-6.1 3.0/1682=62, 2.1/7464=59...(6) HB2 ARG 81 + H PHE 83 OK 61 98 75 83 4.9-6.1 4.3/398=55, 4112/1681=43...(6) HG LEU 84 + H PHE 83 OK 56 60 100 93 3.4-4.5 5.2/1486=43, 2.1/7467=39...(12) HB2 LEU 84 + H PHE 83 OK 35 93 40 93 4.4-6.3 4.0/1486=61, 4.3/1684=37...(9) HB2 GLU 64 - H PHE 83 far 0 83 0 - 7.0-11.1 HB3 GLU 64 - H PHE 83 far 0 87 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (1.28, 7.84, 121.12 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.95: QG2 ILE 80 + H PHE 83 OK 95 96 100 99 4.4-5.1 3.2/1682=75, 4.4/1681=51...(14) QD1 ILE 80 - H PHE 83 far 0 97 0 - 6.5-7.1 HG LEU 54 - H PHE 83 far 0 100 0 - 7.9-9.3 Violated in 5 structures by 0.03 A. Peak 7465 from nnoeabs.peaks (0.94, 7.84, 121.12 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H PHE 83 OK 100 100 100 100 3.3-4.8 7128=80, 7131/1182=43...(17) QD1 LEU 55 + H PHE 83 OK 57 99 65 89 4.0-7.1 7003/4.6=43, ~8354=41...(8) QG2 VAL 49 - H PHE 83 far 0 78 0 - 8.0-9.5 Violated in 2 structures by 0.00 A. Peak 7466 from nnoeabs.peaks (0.76, 7.84, 121.12 ppm; 4.56 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H PHE 83 OK 96 97 100 99 4.6-5.4 1189/1486=67...(16) QG2 ILE 63 + H PHE 83 OK 86 100 90 96 4.9-6.4 3518/7128=64...(11) QG2 VAL 66 + H PHE 83 OK 46 93 65 76 4.8-6.4 3536/7128=30...(11) QD1 LEU 91 - H PHE 83 far 0 92 0 - 8.0-11.6 QD2 LEU 93 - H PHE 83 far 0 100 0 - 8.4-12.4 Violated in 6 structures by 0.02 A. Peak 7467 from nnoeabs.peaks (0.15, 7.84, 121.12 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + H PHE 83 OK 95 96 100 99 3.9-5.7 4260/1486=69...(12) QD2 LEU 51 + H PHE 83 OK 53 99 100 53 4.7-6.2 6940/4.6=23...(5) QG1 VAL 110 - H PHE 83 far 0 96 0 - 7.9-9.2 Violated in 5 structures by 0.01 A. Peak 7470 from nnoeabs.peaks (2.87, 7.84, 121.12 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.83: HB2 ASN 79 + H PHE 83 OK 71 78 100 90 4.8-6.3 3.0/6124=40...(10) HG CYS 52 + H PHE 83 OK 44 95 70 66 2.6-8.2 7471/1179=24...(10) HB2 TYR 67 - H PHE 83 far 0 68 0 - 8.4-11.3 Violated in 7 structures by 0.23 A. Peak 7505 from nnoeabs.peaks (1.44, 8.56, 108.05 ppm; 4.67 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 89 + H GLY 86 OK 99 100 100 100 4.6-5.3 7512/3.0=69, 6162/3.0=66...(10) HB2 LEU 51 - H GLY 86 far 0 73 0 - 8.1-10.5 HD3 LYS 65 - H GLY 86 far 0 100 0 - 8.5-14.7 HB2 LEU 93 - H GLY 86 far 0 81 0 - 8.6-11.7 HD2 LYS 65 - H GLY 86 far 0 100 0 - 8.7-14.1 QB ALA 98 - H GLY 86 far 0 81 0 - 8.9-9.8 HB3 LEU 91 - H GLY 86 far 0 92 0 - 9.6-10.2 Violated in 19 structures by 0.28 A. Peak 7506 from nnoeabs.peaks (1.11, 8.56, 108.05 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 62 + H GLY 86 OK 100 100 100 100 3.6-5.3 7120=87, 7112/3.0=73...(9) QD2 LEU 117 - H GLY 86 far 0 65 0 - 6.8-8.7 QG2 VAL 120 - H GLY 86 far 0 92 0 - 9.3-9.9 Violated in 8 structures by 0.17 A. Peak 7507 from nnoeabs.peaks (0.95, 8.56, 108.05 ppm; 4.32 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H GLY 86 OK 97 99 100 97 3.8-5.3 7149/7506=52...(11) QD1 LEU 55 + H GLY 86 OK 95 96 100 99 3.1-5.6 2.1/7508=80, ~7015=39...(14) QG2 THR 95 + H GLY 86 OK 28 63 100 45 4.5-5.6 7485/6149=26...(5) Violated in 1 structures by 0.00 A. Peak 7508 from nnoeabs.peaks (0.85, 8.56, 108.05 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 55 + H GLY 86 OK 99 100 100 99 3.0-5.3 7015/3.0=55, 8498=52...(13) QD1 LEU 59 - H GLY 86 far 5 99 5 - 5.2-9.0 QD1 LEU 93 - H GLY 86 far 0 85 0 - 7.9-9.0 QD2 LEU 114 - H GLY 86 far 0 100 0 - 8.8-9.8 Violated in 15 structures by 0.52 A. Peak 7516 from nnoeabs.peaks (7.98, 8.56, 108.05 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.89: H ALA 89 + H GLY 86 OK 71 71 100 100 4.5-5.1 2.9/7505=69, 8661/3.0=56...(13) HE ARG 85 + H GLY 86 OK 63 100 65 97 3.4-6.9 4.0/422=55, 4.0/423=55...(8) H ARG 92 - H GLY 86 far 0 83 0 - 7.9-8.4 Violated in 2 structures by 0.00 A. Peak 7517 from nnoeabs.peaks (7.10, 8.30, 120.51 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.90: QD PHE 83 + H CYS 87 OK 90 90 100 99 3.2-4.5 3.7/6148=77...(10) H LEU 93 - H CYS 87 far 15 99 15 - 6.4-7.1 HE ARG 92 - H CYS 87 far 0 98 0 - 7.8-12.7 HZ PHE 96 - H CYS 87 far 0 87 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (1.93, 8.30, 120.51 ppm; 4.62 A): 3 out of 7 assignments used, quality = 0.91: HB3 ARG 85 + H CYS 87 OK 80 92 95 92 5.1-6.3 4.7/1489=58, 3.0/6156=55...(5) HB2 LEU 84 + H CYS 87 OK 43 60 75 95 5.6-6.4 3.0/6150=66, 3.1/7529=55...(5) HB2 ARG 85 + H CYS 87 OK 21 92 25 91 5.6-6.6 4.7/1489=58, 3.0/6156=55 HG LEU 58 - H CYS 87 far 0 100 0 - 8.1-11.0 HB2 ARG 81 - H CYS 87 far 0 73 0 - 9.1-10.5 HB2 GLU 64 - H CYS 87 far 0 100 0 - 9.1-11.6 HB3 GLU 64 - H CYS 87 far 0 100 0 - 9.5-12.9 Violated in 20 structures by 0.25 A. Peak 7524 from nnoeabs.peaks (1.44, 8.30, 120.51 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 89 + H CYS 87 OK 100 100 100 100 5.0-5.3 7550/429=72, 7512/428=68...(11) HB2 LEU 93 - H CYS 87 far 0 68 0 - 6.5-9.2 HB3 LEU 91 - H CYS 87 far 0 97 0 - 7.0-7.5 HB2 LEU 51 - H CYS 87 far 0 85 0 - 7.3-10.8 QB ALA 98 - H CYS 87 far 0 90 0 - 10.0-10.8 Violated in 20 structures by 0.35 A. Peak 7525 from nnoeabs.peaks (1.31, 8.30, 120.51 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.77: HG CYS 87 + H CYS 87 OK 77 100 100 77 2.0-3.5 3.4/1204=48, 5.6=23...(7) HB3 LEU 84 - H CYS 87 far 0 100 0 - 5.6-6.3 Violated in 1 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (1.11, 8.30, 120.51 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 62 + H CYS 87 OK 100 100 100 100 3.9-5.3 7112/3.6=73, 7513/428=70...(11) QD2 LEU 117 - H CYS 87 poor 14 65 70 30 4.9-6.9 8372/7536=8, 7605/7536=7...(8) QG2 VAL 120 - H CYS 87 far 0 92 0 - 6.9-7.7 Violated in 3 structures by 0.06 A. Peak 7527 from nnoeabs.peaks (0.94, 8.30, 120.51 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 55 + H CYS 87 OK 98 99 100 99 2.2-3.8 7534/3.0=64, 2.1/7528=47...(18) QD1 ILE 63 + H CYS 87 OK 74 100 80 92 4.6-5.8 7154/3.6=39...(9) Violated in 0 structures by 0.00 A. Peak 7528 from nnoeabs.peaks (0.84, 8.30, 120.51 ppm; 3.65 A): 3 out of 5 assignments used, quality = 0.96: QD2 LEU 55 + H CYS 87 OK 92 97 95 99 2.7-5.2 7005=43, 7508/1489=41...(17) QD1 LEU 59 + H CYS 87 OK 41 100 55 74 3.3-7.3 7533/3.0=29, ~7086=15...(13) QD2 LEU 91 + H CYS 87 OK 25 78 35 90 4.0-5.7 ~7588=25, 7587/3.0=22...(16) QD1 LEU 93 - H CYS 87 far 0 98 0 - 6.1-6.9 QD2 LEU 114 - H CYS 87 far 0 93 0 - 7.5-8.5 Violated in 8 structures by 0.15 A. Peak 7529 from nnoeabs.peaks (0.14, 8.30, 120.51 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + H CYS 87 OK 100 100 100 100 5.1-5.9 4237/6150=75...(10) QD2 LEU 51 - H CYS 87 far 0 87 0 - 6.7-8.6 QG1 VAL 110 - H CYS 87 far 0 100 0 - 9.5-10.6 Violated in 20 structures by 0.42 A. Peak 7536 from nnoeabs.peaks (0.75, 8.30, 120.51 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 93 + H CYS 87 OK 82 99 90 92 4.4-8.6 8522/1204=52...(12) QD1 LEU 91 + H CYS 87 OK 63 100 65 98 4.6-6.8 7588/3.0=64, 7541/3.6=35...(14) QD1 LEU 84 - H CYS 87 far 0 100 0 - 6.7-7.3 QG2 ILE 63 - H CYS 87 far 0 96 0 - 7.2-8.4 QG2 VAL 66 - H CYS 87 far 0 73 0 - 8.7-10.1 Violated in 3 structures by 0.02 A. Peak 7549 from nnoeabs.peaks (7.10, 7.86, 106.36 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + H GLY 88 OK 99 99 100 99 4.3-5.5 7518/430=59, 7520/431=54...(10) QD PHE 83 + H GLY 88 OK 78 90 95 90 5.6-6.5 7517/429=61...(6) HE ARG 92 - H GLY 88 poor 20 98 20 - 5.7-10.6 HZ PHE 96 - H GLY 88 far 0 87 0 - 9.5-10.8 Violated in 5 structures by 0.01 A. Peak 7550 from nnoeabs.peaks (1.43, 7.86, 106.36 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 89 + H GLY 88 OK 99 99 100 100 4.2-4.5 1210/433=73, 4.8=60...(14) HB3 LEU 91 - H GLY 88 far 0 100 0 - 6.5-7.1 HB2 LEU 51 - H GLY 88 far 0 93 0 - 8.9-12.6 Violated in 20 structures by 0.20 A. Peak 7551 from nnoeabs.peaks (1.32, 7.86, 106.36 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.98: HG CYS 87 + H GLY 88 OK 97 97 100 99 1.9-4.9 3.4/432=72, 7525/429=69...(8) HB3 LEU 84 + H GLY 88 OK 48 95 75 68 5.4-6.3 3.0/1709=60, 4.3/1691=19 HB3 LEU 59 - H GLY 88 far 0 76 0 - 7.7-9.6 Violated in 7 structures by 0.04 A. Peak 7552 from nnoeabs.peaks (0.97, 7.86, 106.36 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 95 + H GLY 88 OK 97 100 100 97 3.0-4.0 8529/432=62...(10) QD2 LEU 58 - H GLY 88 far 0 78 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (0.85, 7.86, 106.36 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.88: QD1 LEU 93 + H GLY 88 OK 57 85 70 97 5.6-6.5 2.1/7554=69, 8523/432=48...(8) QD2 LEU 55 + H GLY 88 OK 54 100 55 98 5.0-7.2 7508/1707=51...(11) QD1 LEU 59 + H GLY 88 OK 37 99 50 75 4.7-8.0 7533/430=43, 7528/429=19...(9) QD2 LEU 114 - H GLY 88 far 0 100 0 - 8.6-9.8 Violated in 13 structures by 0.25 A. Peak 7554 from nnoeabs.peaks (0.77, 7.86, 106.36 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.74: QD2 LEU 93 + H GLY 88 OK 74 85 90 97 3.3-7.4 8522/432=51, 2.1/7553=32...(15) QD1 LEU 84 - H GLY 88 far 0 68 0 - 6.6-7.2 QG2 ILE 63 - H GLY 88 far 0 95 0 - 9.0-10.4 Violated in 2 structures by 0.23 A. Peak 7557 from nnoeabs.peaks (0.14, 7.97, 121.40 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 110 + H LEU 114 OK 100 100 100 100 3.6-4.7 7866=92, 7875/1358=78...(13) QD2 LEU 51 + H LEU 114 OK 72 87 95 88 4.8-6.2 6929/1357=67...(7) QD2 LEU 84 - H LEU 114 far 0 100 0 - 6.1-7.1 QD2 LEU 84 - H ALA 89 far 0 90 0 - 7.4-8.2 Violated in 1 structures by 0.00 A. Peak 7558 from nnoeabs.peaks (0.93, 7.97, 121.40 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.99: QG2 VAL 115 + H LEU 114 OK 98 99 100 99 3.6-4.1 5113/1517=74...(11) QD1 LEU 55 + H ALA 89 OK 35 90 60 64 4.6-6.1 7534/1711=25...(7) QD1 LEU 41 - H LEU 114 far 10 100 10 - 5.4-8.3 QD1 LEU 117 - H LEU 114 far 4 76 5 - 5.6-7.0 QD1 LEU 117 - H ALA 89 far 0 62 0 - 6.8-8.3 QD1 ILE 63 - H ALA 89 far 0 86 0 - 6.9-8.4 QD1 LEU 55 - H LEU 114 far 0 100 0 - 8.5-9.9 QD2 LEU 27 - H LEU 114 far 0 98 0 - 8.8-10.6 QD1 LEU 27 - H LEU 114 far 0 99 0 - 8.9-11.7 QD1 LEU 126 - H ALA 89 far 0 60 0 - 9.5-15.4 QG2 ILE 124 - H ALA 89 far 0 56 0 - 9.7-12.4 HB2 GLN 42 - H LEU 114 far 0 92 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 7559 from nnoeabs.peaks (1.32, 7.97, 121.40 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 17 + H LEU 114 OK 99 99 100 99 4.3-5.3 7959/1357=61...(13) HG CYS 87 + H ALA 89 OK 25 85 45 67 4.3-6.7 7525/1712=37...(3) HB3 LEU 84 - H ALA 89 far 0 81 0 - 7.2-8.3 HB3 LEU 59 - H ALA 89 far 0 62 0 - 7.4-8.8 HG CYS 87 - H LEU 114 far 0 97 0 - 7.7-10.3 HG3 LYS 119 - H LEU 114 far 0 100 0 - 8.6-11.3 Violated in 10 structures by 0.12 A. Peak 7567 from nnoeabs.peaks (1.11, 7.72, 110.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 62 + H SER 90 OK 99 100 100 99 3.6-4.8 7111/3.8=70, 7578/3.8=57...(9) QG2 VAL 120 - H SER 90 far 0 92 0 - 6.5-7.3 QD2 LEU 117 - H SER 90 far 0 65 0 - 7.3-8.9 Violated in 2 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (0.82, 7.72, 110.55 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 91 + H SER 90 OK 97 99 100 98 3.6-4.4 3.1/7570=54, 7572/3.0=34...(15) QD1 LEU 59 + H SER 90 OK 66 85 90 87 3.7-6.4 7579/3.8=29, 7575/3.8=27...(18) QD2 LEU 55 - H SER 90 poor 18 71 35 72 5.1-7.1 7117/7567=24...(12) QD1 LEU 93 - H SER 90 far 0 99 0 - 6.2-7.9 Violated in 1 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (0.75, 7.72, 110.55 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 91 + H SER 90 OK 97 97 100 99 5.2-5.6 3.1/7570=70, 2.1/7568=48...(14) QD2 LEU 93 + H SER 90 OK 84 100 90 93 4.7-8.0 7604/7570=50...(12) QG2 ILE 63 - H SER 90 far 0 99 0 - 9.1-10.8 QD1 LEU 84 - H SER 90 far 0 99 0 - 9.7-10.4 Violated in 4 structures by 0.03 A. Peak 7570 from nnoeabs.peaks (1.73, 7.72, 110.55 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 91 + H SER 90 OK 98 100 100 98 4.5-5.0 1217/4.6=56, 3.1/7568=36...(13) HB3 LEU 55 - H SER 90 far 0 93 0 - 7.0-9.1 Violated in 20 structures by 0.22 A. Peak 7580 from nnoeabs.peaks (7.10, 7.75, 120.20 ppm; 4.45 A): 2 out of 3 assignments used, quality = 0.98: H LEU 93 + H LEU 91 OK 97 97 100 100 3.8-4.6 7612=95, 451/7583=58...(15) HE ARG 92 + H LEU 91 OK 30 100 60 50 4.5-8.6 5.9/7583=33, 1495/4.6=18...(4) QD PHE 83 - H LEU 91 far 0 97 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.19, 7.75, 120.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.87: HA ARG 92 + H LEU 91 OK 87 99 100 88 4.6-4.8 451/7612=60, 3.0/443=48...(8) HA GLU 56 - H LEU 91 far 0 73 0 - 9.3-11.4 Violated in 20 structures by 0.21 A. Peak 7591 from nnoeabs.peaks (3.81, 7.96, 116.66 ppm; 4.79 A): 3 out of 3 assignments used, quality = 1.00: HA2 GLY 88 + H ARG 92 OK 96 100 100 96 2.9-4.6 7592/3.0=41, 7593/450=35...(13) HA3 GLY 88 + H ARG 92 OK 96 99 100 96 2.9-4.7 7592/3.0=41, 7593/450=35...(14) HB2 SER 90 + H ARG 92 OK 90 97 100 93 4.3-4.6 4.4/443=39, 3.8/436=37...(10) Violated in 0 structures by 0.00 A. Peak 7593 from nnoeabs.peaks (3.82, 7.09, 119.22 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.98: HA3 GLY 88 + H LEU 93 OK 85 100 100 85 2.3-5.1 7592/451=29, 6728=27...(11) HA2 GLY 88 + H LEU 93 OK 84 99 100 85 2.4-5.1 7592/451=29, 6728=28...(11) HB2 SER 90 - H LEU 93 far 0 83 0 - 6.1-6.6 HA THR 116 - H LEU 93 far 0 96 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 7594 from nnoeabs.peaks (1.75, 7.09, 119.22 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.89: HB2 LEU 91 + H LEU 93 OK 89 89 100 100 2.3-3.4 1.8/7582=59, 7581=58...(13) HB2 LEU 117 - H LEU 93 far 0 78 0 - 7.4-10.2 HG LEU 117 - H LEU 93 far 0 97 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 7595 from nnoeabs.peaks (0.98, 7.09, 119.22 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 95 + H LEU 93 OK 99 99 100 99 4.5-5.4 7600/1233=60, 7620=54...(13) QD2 LEU 58 - H LEU 93 far 0 96 0 - 8.2-11.0 QD1 LEU 58 - H LEU 93 far 0 83 0 - 8.4-11.5 QG2 ILE 124 - H LEU 93 far 0 73 0 - 9.3-12.1 Violated in 18 structures by 0.37 A. Peak 7596 from nnoeabs.peaks (2.28, 7.09, 119.22 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.99: HB2 CYS 87 + H LEU 93 OK 97 97 100 100 3.8-5.0 7520=88, 3.0/7518=62...(17) HB VAL 120 + H LEU 93 OK 57 85 85 79 5.3-7.7 8608/4498=27...(8) HG3 GLU 94 - H LEU 93 far 0 97 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 7597 from nnoeabs.peaks (4.51, 7.09, 119.22 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 91 + H LEU 93 OK 100 100 100 100 4.1-5.1 3.6/450=80, 3.0/7594=75...(9) Violated in 4 structures by 0.05 A. Peak 7612 from nnoeabs.peaks (7.75, 7.09, 119.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H LEU 91 + H LEU 93 OK 99 99 100 100 3.8-4.6 7580=73, 7583/451=60...(15) H ASN 118 - H LEU 93 far 0 89 0 - 9.7-11.1 Violated in 1 structures by 0.00 A. Peak 7614 from nnoeabs.peaks (0.97, 8.54, 123.99 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 95 + H GLU 94 OK 99 100 100 99 4.5-4.8 1246/465=68, 7600/461=55...(10) Violated in 15 structures by 0.06 A. Peak 7615 from nnoeabs.peaks (1.28, 8.54, 123.99 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.91: QG2 THR 116 + H GLU 94 OK 91 92 100 99 3.0-4.8 8171=90, 7988/464=68...(8) HB3 LEU 84 - H GLU 94 far 0 65 0 - 8.8-10.8 Violated in 7 structures by 0.04 A. Peak 7622 from nnoeabs.peaks (0.13, 8.40, 115.99 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + H THR 95 OK 98 99 100 100 4.8-6.2 7626/1246=82...(4) QG1 VAL 110 - H THR 95 far 0 99 0 - 8.6-9.6 QD2 LEU 51 - H THR 95 far 0 63 0 - 8.9-11.0 Violated in 13 structures by 0.15 A. Peak 7630 from nnoeabs.peaks (0.76, 7.39, 117.52 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 84 + H PHE 96 OK 96 97 100 99 2.7-3.9 2.1/7631=92, 4713/4.5=39...(12) QD2 LEU 93 - H PHE 96 far 0 100 0 - 6.0-9.8 QD1 LEU 91 - H PHE 96 far 0 92 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 7631 from nnoeabs.peaks (0.14, 7.39, 117.52 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 84 + H PHE 96 OK 97 99 100 98 1.8-3.0 7477=66, 7487/473=41...(15) QG1 VAL 110 - H PHE 96 far 0 99 0 - 5.9-7.1 QD2 LEU 51 - H PHE 96 far 0 95 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 7632 from nnoeabs.peaks (1.90, 7.39, 117.52 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 84 + H PHE 96 OK 99 100 100 99 3.4-5.8 3.1/7631=91, 3.1/7630=77...(5) HG LEU 84 + H PHE 96 OK 93 93 100 100 4.4-5.3 2.1/7631=100...(6) HB ILE 80 - H PHE 96 far 0 83 0 - 7.9-8.8 HB2 ARG 81 - H PHE 96 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 7641 from nnoeabs.peaks (4.16, 7.39, 117.52 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.93: HB2 SER 113 + H PHE 96 OK 93 100 95 98 4.3-7.0 1.8/7642=84, 7931/474=66...(6) HA ALA 98 - H PHE 96 far 4 81 5 - 6.2-6.8 HA PHE 83 - H PHE 96 far 0 97 0 - 8.5-9.6 Violated in 15 structures by 0.66 A. Peak 7642 from nnoeabs.peaks (4.29, 7.39, 117.52 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.90: HB3 SER 113 + H PHE 96 OK 90 95 100 95 4.2-6.0 1.8/7641=73, 7936/474=53...(5) HA GLU 94 - H PHE 96 far 0 92 0 - 6.5-6.7 HA LEU 114 - H PHE 96 far 0 98 0 - 9.0-10.9 Violated in 16 structures by 0.53 A. Peak 7643 from nnoeabs.peaks (1.78, 9.21, 119.92 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.97: HD3 LYS 109 + H ASP 97 OK 83 90 95 97 2.7-6.5 1.8/7836=44, 7836=41...(9) HD2 LYS 109 + H ASP 97 OK 82 85 100 97 2.7-6.1 7836=44, 1.8/7836=42...(9) HG2 GLN 42 - H ASP 97 far 0 78 0 - 9.6-12.7 Violated in 1 structures by 0.01 A. Peak 7644 from nnoeabs.peaks (3.15, 9.21, 119.92 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 81 - H ASP 97 far 0 76 0 - 7.5-12.4 Violated in 20 structures by 4.87 A. Peak 7653 from nnoeabs.peaks (8.25, 9.21, 119.92 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.60: H ASP 100 + H ASP 97 OK 60 65 100 92 3.8-4.4 7691/1257=42, 1725=33...(9) Violated in 0 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (7.26, 9.21, 128.57 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + H ALA 98 OK 96 97 100 100 4.0-4.6 4713/7661=68, 4702=47...(16) QE PHE 96 + H ALA 98 OK 89 90 100 98 4.4-5.4 7657/3.0=50, 2.2/4702=47...(13) Violated in 0 structures by 0.00 A. Peak 7660 from nnoeabs.peaks (1.28, 9.21, 128.57 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 80 + H ALA 98 OK 89 90 100 98 4.4-5.8 8342/2.9=41, 7413/3.0=38...(16) QG2 ILE 80 + H ALA 98 OK 89 89 100 100 3.3-4.4 7410/3.0=76...(18) HB3 LEU 84 - H ALA 98 far 3 65 5 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 7661 from nnoeabs.peaks (0.74, 9.21, 128.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 84 + H ALA 98 OK 97 100 100 97 2.9-3.7 7666/2.9=62, 7482=37...(13) Violated in 1 structures by 0.00 A. Peak 7672 from nnoeabs.peaks (1.25, 8.79, 113.48 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + H ASN 99 OK 94 95 100 100 4.8-5.3 7410/3.6=82...(13) QD1 ILE 80 + H ASN 99 OK 92 93 100 99 4.7-5.7 7419/7674=66...(12) HG LEU 77 - H ASN 99 far 0 81 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 7673 from nnoeabs.peaks (0.73, 8.79, 113.48 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 84 + H ASN 99 OK 93 93 100 100 5.1-5.8 7666/488=89...(7) Violated in 20 structures by 0.31 A. Peak 7674 from nnoeabs.peaks (0.57, 8.79, 113.48 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 77 + H ASN 99 OK 100 100 100 100 3.6-4.5 7345/488=79, 7677/3.0=79...(10) QD2 LEU 45 - H ASN 99 far 0 81 0 - 9.8-12.1 Violated in 1 structures by 0.00 A. Peak 7675 from nnoeabs.peaks (2.62, 8.79, 113.48 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.94: HB3 ASP 97 + H ASN 99 OK 90 90 100 100 4.0-5.0 1.8/7650=66, 3.0/8699=63...(8) HG2 GLN 103 + H ASN 99 OK 36 78 60 77 4.6-7.5 7774/3.0=44, ~7775=39, ~7773=32 Violated in 1 structures by 0.01 A. Peak 7676 from nnoeabs.peaks (3.12, 8.79, 113.48 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.99: HB3 ASP 100 + H ASN 99 OK 98 99 100 99 4.5-5.2 3.8/1502=82, 4.3/1723=57...(7) HD3 ARG 81 + H ASN 99 OK 23 99 30 77 5.3-11.5 ~8361=41, ~7664=34...(4) HB3 CYS 76 - H ASN 99 far 0 98 0 - 9.1-11.5 Violated in 2 structures by 0.01 A. Peak 7681 from nnoeabs.peaks (0.69, 7.83, 112.68 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 77 + HD21 ASN 99 OK 99 100 100 99 2.7-6.1 7683/1.7=86, 2.1/7682=74...(5) Violated in 10 structures by 0.33 A. Peak 7682 from nnoeabs.peaks (0.59, 7.83, 112.68 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 77 + HD21 ASN 99 OK 87 87 100 100 2.6-6.0 2.1/7681=79, ~7683=64...(9) Violated in 10 structures by 0.34 A. Peak 7683 from nnoeabs.peaks (0.69, 6.76, 112.68 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 77 + HD22 ASN 99 OK 83 100 85 98 3.1-6.9 7681/1.7=73, 2.1/7684=62...(6) Violated in 8 structures by 0.44 A. Peak 7684 from nnoeabs.peaks (0.57, 6.76, 112.68 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + HD22 ASN 99 OK 100 100 100 100 3.4-6.5 2.1/7683=88, 7677/4.4=72...(7) Violated in 8 structures by 0.25 A. Peak 7685 from nnoeabs.peaks (7.27, 8.22, 121.30 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + H ASP 100 OK 99 100 100 99 4.0-4.5 4703/495=75, 4819/3.8=67...(9) QE PHE 96 + H ASP 100 OK 59 68 100 87 5.0-5.8 4704/495=44, 7686/3.8=25...(9) Violated in 0 structures by 0.00 A. Peak 7691 from nnoeabs.peaks (2.61, 8.22, 121.30 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 97 + H ASP 100 OK 100 100 100 100 3.3-4.5 7651=100, 1.8/7649=87...(8) Violated in 0 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (1.44, 8.22, 121.30 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 98 + H ASP 100 OK 90 90 100 100 4.3-4.9 3.5/1502=81, 2.1/1724=72...(8) HB3 LEU 101 + H ASP 100 OK 89 100 100 89 4.3-5.7 4.0/495=70, 4.6/1732=46...(5) QB ALA 14 - H MET 11 far 0 60 0 - 7.9-9.5 HD2 LYS 46 - H ASP 100 far 0 85 0 - 9.8-12.5 HB3 LEU 45 - H ASP 100 far 0 97 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 7698 from nnoeabs.peaks (0.01, 6.97, 115.79 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + H LEU 101 OK 100 100 100 100 3.1-4.0 7700/3.0=64...(15) Violated in 0 structures by 0.00 A. Peak 7699 from nnoeabs.peaks (0.13, 6.97, 115.79 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + H LEU 101 OK 100 100 100 100 4.8-6.1 2.1/7698=93...(13) QD2 LEU 84 + H LEU 101 OK 47 100 50 94 5.9-7.1 8356/7393=60...(8) QD2 LEU 51 - H LEU 101 far 0 76 0 - 6.7-8.8 Violated in 19 structures by 0.35 A. Peak 7729 from nnoeabs.peaks (1.27, 6.97, 115.79 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H LEU 101 OK 100 100 100 100 4.0-4.8 7398=74, 7418/1277=60...(17) QG2 ILE 80 + H LEU 101 OK 100 100 100 100 3.9-4.6 7393=67, 7401/1277=58...(15) Violated in 0 structures by 0.00 A. Peak 7735 from nnoeabs.peaks (0.58, 8.48, 119.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 77 + H TYR 102 OK 99 99 100 100 3.5-4.2 7350/1280=64...(12) QD2 LEU 45 - H TYR 102 far 0 68 0 - 7.4-9.2 QG1 VAL 50 - H TYR 102 far 0 93 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 7736 from nnoeabs.peaks (1.27, 8.48, 119.10 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H TYR 102 OK 99 99 100 100 2.8-3.6 7414/1280=52...(20) QG2 ILE 80 + H TYR 102 OK 98 99 100 99 3.4-4.6 7401/505=44, 8514/501=40...(17) Violated in 0 structures by 0.00 A. Peak 7763 from nnoeabs.peaks (7.24, 7.71, 111.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.94: QD TYR 102 + HE21 GLN 103 OK 94 95 100 100 1.9-3.2 4735=83, 7764/1.7=60...(9) QE PHE 96 - HE21 GLN 103 far 0 98 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 7764 from nnoeabs.peaks (7.24, 6.90, 111.47 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 102 + HE22 GLN 103 OK 87 87 100 100 3.5-4.6 7763/1.7=90, 7761/3.5=54...(11) QE PHE 96 - HE22 GLN 103 far 0 100 0 - 8.5-12.9 Violated in 19 structures by 0.07 A. Peak 7765 from nnoeabs.peaks (8.09, 7.89, 110.72 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 103 OK 99 100 100 99 3.6-4.3 520/1506=73...(7) Violated in 0 structures by 0.00 A. Peak 7767 from nnoeabs.peaks (1.26, 7.89, 110.72 ppm; 5.03 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H GLN 103 OK 100 100 100 100 4.8-5.7 7396=98, 7414/508=74...(9) QG2 ILE 80 + H GLN 103 OK 58 100 60 96 5.9-7.0 3.2/7396=64...(7) Violated in 6 structures by 0.05 A. Peak 7768 from nnoeabs.peaks (0.58, 7.89, 110.72 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + H GLN 103 OK 99 99 100 100 4.2-5.0 7336=89, 7677/1738=73...(10) QD2 LEU 45 - H GLN 103 far 0 68 0 - 9.4-11.1 Violated in 3 structures by 0.02 A. Peak 7769 from nnoeabs.peaks (3.72, 7.89, 110.72 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.96: HA2 GLY 104 + H GLN 103 OK 96 97 100 99 4.5-4.8 3.0/1506=89, 1.8/7770=77...(4) HA GLU 73 - H GLN 103 far 0 87 0 - 8.5-9.9 Violated in 4 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (3.85, 7.89, 110.72 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 104 + H GLN 103 OK 100 100 100 100 5.0-5.2 3.0/1506=91, 1.8/7769=82...(4) HA LEU 77 - H GLN 103 far 0 92 0 - 7.3-8.4 Violated in 20 structures by 0.23 A. Peak 7776 from nnoeabs.peaks (0.58, 7.71, 111.47 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 77 + HE21 GLN 103 OK 89 95 100 94 3.3-5.8 7337/7763=72...(5) Violated in 2 structures by 0.03 A. Peak 7777 from nnoeabs.peaks (7.21, 7.47, 107.96 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.98: QD TYR 102 + H GLY 104 OK 95 96 100 99 5.0-5.5 4736/1506=73...(9) QD PHE 107 + H GLY 104 OK 61 76 90 90 5.8-6.8 7719/8568=58...(8) Violated in 14 structures by 0.06 A. Peak 7778 from nnoeabs.peaks (6.76, 7.47, 107.96 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 42 + H GLY 104 OK 100 100 100 100 3.5-5.6 1.7/7779=80, 6798/3.0=64...(13) HD22 ASN 99 - H GLY 104 far 0 100 0 - 7.6-9.5 H VAL 110 - H GLY 104 far 0 76 0 - 8.1-9.0 HZ PHE 107 - H GLY 104 far 0 96 0 - 9.9-11.0 Violated in 3 structures by 0.07 A. Peak 7779 from nnoeabs.peaks (6.63, 7.47, 107.96 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 42 + H GLY 104 OK 97 97 100 100 2.9-4.7 1.7/7778=81, 6796/3.0=63...(10) Violated in 0 structures by 0.00 A. Peak 7780 from nnoeabs.peaks (8.48, 7.47, 107.96 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.98: H TYR 102 + H GLY 104 OK 98 100 100 98 3.5-3.7 506/1506=85, 3.6/8568=76...(5) Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (1.98, 8.09, 117.34 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.96: HB3 GLN 103 + H GLN 105 OK 96 100 100 96 2.6-5.0 4.4/520=57, 1287/7765=56...(9) HB2 LYS 46 - H GLN 105 far 0 83 0 - 7.9-10.8 Violated in 3 structures by 0.06 A. Peak 7783 from nnoeabs.peaks (2.91, 8.09, 117.34 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.91: HB2 ASP 100 + H GLN 105 OK 83 92 100 90 4.0-5.1 3.0/7689=74, 1305/523=31...(4) HB2 ASN 106 + H GLN 105 OK 50 99 55 92 5.1-6.4 3.9/523=65, 7805/7689=35...(6) HB3 PHE 96 - H GLN 105 far 0 81 0 - 8.8-10.4 Violated in 2 structures by 0.00 A. Peak 7786 from nnoeabs.peaks (3.12, 8.63, 115.99 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASP 100 + H ASN 106 OK 96 99 100 97 3.5-4.7 3.0/7690=74, 7804/3.9=54...(6) HB2 PHE 107 + H ASN 106 OK 70 96 100 73 4.6-6.2 4827/1509=67, 7803/3.9=18 Violated in 0 structures by 0.00 A. Peak 7793 from nnoeabs.peaks (2.07, 7.81, 113.69 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: HB2 GLN 105 + HD21 ASN 106 OK 99 99 100 100 4.7-5.4 8674=97, 7797/1.7=83...(5) Violated in 11 structures by 0.03 A. Peak 7794 from nnoeabs.peaks (1.86, 7.81, 113.69 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 109 + HD21 ASN 106 OK 99 100 100 99 4.4-6.1 7787/3.5=63, 2.9/7796=61...(10) Violated in 19 structures by 1.00 A. Peak 7795 from nnoeabs.peaks (1.78, 7.81, 113.69 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.99: HD3 LYS 109 + HD21 ASN 106 OK 92 97 95 100 3.1-6.0 3.0/7796=51, 3.9/7794=47...(16) HD2 LYS 109 + HD21 ASN 106 OK 88 93 95 100 2.8-5.9 3.0/7796=51, 7799/1.7=49...(16) HG2 GLN 42 - HD21 ASN 106 far 0 89 0 - 9.4-12.4 Violated in 3 structures by 0.07 A. Peak 7796 from nnoeabs.peaks (1.55, 7.81, 113.69 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 109 + HD21 ASN 106 OK 100 100 100 100 2.3-5.4 7800/1.7=86, 2.9/7794=72...(11) Violated in 1 structures by 0.02 A. Peak 7797 from nnoeabs.peaks (2.07, 6.94, 113.69 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.88: HB2 GLN 105 + HD22 ASN 106 OK 88 99 95 93 5.1-6.9 8674/1.7=81, 525/5.7=47 Violated in 20 structures by 0.68 A. Peak 7798 from nnoeabs.peaks (1.86, 6.94, 113.69 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HB3 LYS 109 - HD22 ASN 106 far 5 98 5 - 4.5-7.4 Violated in 19 structures by 2.33 A. Peak 7799 from nnoeabs.peaks (1.77, 6.94, 113.69 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.75: HD2 LYS 109 + HD22 ASN 106 OK 58 98 60 99 4.3-6.6 3.0/7800=50, 7834=42...(13) HD3 LYS 109 + HD22 ASN 106 OK 39 99 40 99 2.9-7.0 3.0/7800=50, 1.8/7834=37...(13) HG2 GLN 42 - HD22 ASN 106 far 0 96 0 - 9.5-12.9 Violated in 18 structures by 0.41 A. Peak 7800 from nnoeabs.peaks (1.55, 6.94, 113.69 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 109 + HD22 ASN 106 OK 100 100 100 100 2.8-5.7 7796/1.7=73, 7789/3.5=65...(11) Violated in 18 structures by 0.51 A. Peak 7801 from nnoeabs.peaks (3.03, 6.94, 113.69 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.87: HE3 LYS 109 + HD22 ASN 106 OK 69 100 70 98 4.3-7.0 3.5/7800=52, 3.0/7799=41...(10) HE2 LYS 109 + HD22 ASN 106 OK 59 100 60 98 3.8-6.9 3.5/7800=52, 3.0/7799=41...(10) Violated in 14 structures by 0.50 A. Peak 7802 from nnoeabs.peaks (3.02, 7.81, 113.69 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 109 + HD21 ASN 106 OK 99 100 100 99 3.1-5.5 3.5/7796=49, 8591=48...(11) HE3 LYS 109 + HD21 ASN 106 OK 99 100 100 99 3.5-5.4 3.5/7796=49, 8591=48...(11) Violated in 0 structures by 0.00 A. Peak 7809 from nnoeabs.peaks (4.38, 8.95, 121.79 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.83: HA GLN 105 + H PHE 107 OK 83 100 100 83 5.2-6.2 5850/1509=76...(3) Violated in 20 structures by 0.91 A. Peak 7830 from nnoeabs.peaks (4.66, 8.84, 116.35 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.65: HA ASN 106 + H ASN 108 OK 65 95 100 69 3.2-3.6 3.6/537=60, 3.0/4874=23 Violated in 0 structures by 0.00 A. Peak 7831 from nnoeabs.peaks (1.50, 7.65, 113.15 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.73: HG2 LYS 109 + HD21 ASN 108 OK 73 73 100 99 2.1-5.8 7498/1.7=98, ~7833=33...(6) Violated in 2 structures by 0.00 A. Peak 7832 from nnoeabs.peaks (1.50, 6.97, 113.15 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.73: HG2 LYS 109 + HD22 ASN 108 OK 73 73 100 100 2.1-4.6 7498=99, 7831/1.7=64...(10) Violated in 0 structures by 0.00 A. Peak 7838 from nnoeabs.peaks (2.90, 7.48, 119.90 ppm; 4.19 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + H LYS 109 OK 99 100 100 99 2.9-5.1 7808=69, 7787/1325=55...(9) HB2 ASP 100 + H LYS 109 OK 72 97 100 74 4.0-5.0 6743/8451=39...(9) HB3 PHE 96 + H LYS 109 OK 53 68 100 77 4.7-5.4 7640/8451=28...(7) Violated in 0 structures by 0.00 A. Peak 7850 from nnoeabs.peaks (7.21, 6.79, 121.06 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 107 + H VAL 110 OK 87 87 100 100 4.2-4.7 7861/1336=70...(12) Violated in 2 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (1.22, 6.79, 121.06 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HB3 LEU 111 + H VAL 110 OK 99 99 100 100 4.5-4.7 1340/1513=74...(9) Violated in 20 structures by 0.11 A. Peak 7917 from nnoeabs.peaks (0.93, 8.03, 112.26 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 115 + H SER 112 OK 99 99 100 100 3.7-4.2 7974/3.0=85...(16) QD1 LEU 41 - H SER 112 far 5 100 5 - 6.2-9.4 HB2 GLN 42 - H SER 112 far 0 92 0 - 9.0-11.9 QD1 LEU 117 - H SER 112 far 0 76 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 7925 from nnoeabs.peaks (8.36, 8.03, 112.26 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: H VAL 115 + H SER 112 OK 100 100 100 100 4.7-5.1 1770/3.0=79...(10) Violated in 4 structures by 0.01 A. Peak 7926 from nnoeabs.peaks (7.27, 7.58, 117.75 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.93: QD PHE 96 + H SER 113 OK 87 100 100 87 3.6-5.1 4708/1351=60...(6) QE PHE 96 + H SER 113 OK 50 68 100 74 4.2-5.2 7928/1351=29...(6) HE ARG 71 - H CYS 76 far 0 76 0 - 8.1-11.5 Violated in 1 structures by 0.01 A. Peak 7929 from nnoeabs.peaks (1.98, 7.58, 117.75 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 114 + H SER 113 OK 100 100 100 100 3.7-4.3 1356/1516=86...(11) HB2 GLU 94 - H SER 113 far 4 83 5 - 6.1-8.8 HB2 ARG 71 - H CYS 76 far 0 91 0 - 6.8-8.7 HB3 GLU 94 - H SER 113 far 0 73 0 - 7.1-8.8 HB2 LEU 41 - H SER 113 far 0 100 0 - 8.6-10.5 HB2 LYS 46 - H CYS 76 far 0 71 0 - 8.8-11.4 HG LEU 45 - H SER 113 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7930 from nnoeabs.peaks (0.83, 7.58, 117.75 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 93 + H SER 113 OK 89 100 95 94 4.4-7.0 8525/3.0=77...(7) QD2 LEU 114 + H SER 113 OK 85 85 100 100 3.8-4.6 2.1/7929=79, 4.4/1516=70...(13) QG1 VAL 115 - H SER 113 poor 20 100 20 - 6.3-6.9 HB2 ASN 118 - H SER 113 far 0 97 0 - 9.5-11.3 QD2 LEU 91 - H SER 113 far 0 89 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7961 from nnoeabs.peaks (3.86, 8.37, 121.97 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.94: HB2 SER 13 + H VAL 115 OK 86 97 100 89 4.9-5.8 6288/5113=77...(5) HA THR 116 + H VAL 115 OK 56 57 100 97 5.2-5.5 3.0/587=86, 3.6/1772=57...(5) HA LYS 119 - H VAL 115 far 0 65 0 - 8.6-9.3 Violated in 13 structures by 0.03 A. Peak 7962 from nnoeabs.peaks (1.33, 8.37, 121.97 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 17 + H VAL 115 OK 100 100 100 100 4.1-5.0 7977/5113=87...(14) HG3 LYS 119 - H VAL 115 far 9 95 10 - 6.3-9.0 HG CYS 87 - H VAL 115 far 0 83 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8001 from nnoeabs.peaks (0.82, 8.66, 122.46 ppm; 3.73 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 93 + H LEU 117 OK 98 99 100 99 3.2-4.1 7607/3.0=57, 7988/595=50...(21) QG1 VAL 115 + H LEU 117 OK 93 99 100 93 4.7-5.2 5900/592=45...(14) QD2 LEU 114 + H LEU 117 OK 48 60 95 84 4.8-5.2 4.0/6236=40, 7955=32...(8) HB2 ASN 118 + H LEU 117 OK 41 100 50 81 4.9-6.2 1377/1520=51...(9) QD2 LEU 91 - H LEU 117 far 0 99 0 - 5.8-7.0 QD1 LEU 59 - H LEU 117 far 0 85 0 - 6.1-10.2 QD1 LEU 111 - H LEU 117 far 0 68 0 - 7.5-9.1 QD2 LEU 55 - H LEU 117 far 0 71 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 8002 from nnoeabs.peaks (0.75, 8.66, 122.46 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 93 + H LEU 117 OK 94 99 95 100 3.8-6.0 8379/4.3=65, 7613=60...(17) QD1 LEU 91 + H LEU 117 OK 60 100 65 93 3.8-7.1 8004/3.0=37, 7989/595=25...(13) QD1 LEU 114 - H LEU 117 far 0 71 0 - 6.3-6.9 QD2 LEU 111 - H LEU 117 far 0 90 0 - 7.2-9.6 HG LEU 111 - H LEU 117 far 0 100 0 - 8.1-9.1 Violated in 3 structures by 0.03 A. Peak 8017 from nnoeabs.peaks (6.81, 7.74, 118.75 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.87: HH2 TRP 20 + H ASN 118 OK 87 87 100 100 2.8-3.9 8018/3.0=66, 4658/599=51...(13) Violated in 0 structures by 0.00 A. Peak 8020 from nnoeabs.peaks (7.31, 6.12, 108.19 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.93: HZ2 TRP 20 + HD22 ASN 118 OK 78 83 95 99 3.2-6.6 2.8/8140=62, 4656/3.5=58...(7) HD1 TRP 20 + HD22 ASN 118 OK 67 71 95 99 2.7-7.0 2.6/8140=64, 4635=63...(6) Violated in 1 structures by 0.02 A. Peak 8025 from nnoeabs.peaks (3.22, 6.12, 108.19 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.65: HB3 TRP 20 + HD22 ASN 118 OK 65 99 80 83 2.9-7.1 3.9/4635=63, 5.3/8140=42 Violated in 15 structures by 0.81 A. Peak 8026 from nnoeabs.peaks (1.42, 5.53, 108.19 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.36: HG LEU 24 + HD21 ASN 118 OK 36 68 75 70 5.4-8.4 4627/4634=55, 8201/8386=32 QB ALA 122 - HD21 ASN 118 lone 12 97 100 12 2.5-6.8 8023/4.4=10, 6551/8386=1 HG LEU 59 - HD21 ASN 118 far 0 78 0 - 7.9-13.3 HB3 LEU 91 - HD21 ASN 118 far 0 100 0 - 9.2-12.6 Violated in 18 structures by 1.04 A. Peak 8027 from nnoeabs.peaks (1.12, 7.60, 118.81 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 120 + H LYS 119 OK 100 100 100 100 3.5-4.1 8041=100, 1395/609=76...(14) QD2 LEU 117 + H LYS 119 OK 33 89 40 94 5.3-6.8 2.1/8029=72, 3.8/1788=44...(6) Violated in 0 structures by 0.00 A. Peak 8028 from nnoeabs.peaks (1.00, 7.60, 118.81 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 120 + H LYS 119 OK 60 60 100 100 4.1-4.5 2.1/8041=84, 4.0/609=70...(16) QD1 LEU 58 - H LYS 119 poor 17 100 30 56 5.2-7.2 8021/3.6=29, 3382/603=22...(4) QD2 LEU 58 - H LYS 119 far 5 99 5 - 5.8-7.6 QG2 THR 95 - H LYS 119 far 0 65 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8029 from nnoeabs.peaks (0.90, 7.60, 118.81 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 117 + H LYS 119 OK 89 97 100 93 4.5-5.6 5159/1788=48, 601/603=42...(10) QG2 VAL 115 - H LYS 119 far 0 68 0 - 6.0-6.4 QD1 LEU 126 - H LYS 119 far 0 97 0 - 6.6-10.3 QD2 LEU 59 - H LYS 119 far 0 90 0 - 6.8-10.4 QD1 ILE 124 - H LYS 119 far 0 97 0 - 7.3-7.9 QD2 LEU 126 - H LYS 119 far 0 68 0 - 8.5-11.8 QD2 LEU 41 - H LYS 119 far 0 98 0 - 9.3-12.6 Violated in 20 structures by 0.81 A. Peak 8062 from nnoeabs.peaks (0.83, 8.65, 114.21 ppm; 4.65 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 93 + H VAL 120 OK 95 100 95 100 3.5-6.6 8378/1395=87...(12) QD2 LEU 91 + H VAL 120 OK 58 89 70 94 4.8-6.6 8369/1395=52...(9) HB2 ASN 118 + H VAL 120 OK 41 97 45 95 5.1-6.7 1377/1794=68...(7) QG1 VAL 115 + H VAL 120 OK 28 100 30 95 5.9-6.5 7979/609=55, 7967/4.7=47...(11) QD1 LEU 59 - H VAL 120 far 5 98 5 - 5.9-8.7 QD2 LEU 114 - H VAL 120 far 0 85 0 - 8.7-9.2 QD2 LEU 55 - H VAL 120 far 0 92 0 - 8.8-12.0 Violated in 2 structures by 0.01 A. Peak 8075 from nnoeabs.peaks (0.92, 7.69, 109.09 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 117 + H THR 121 OK 89 93 100 96 3.7-5.1 8084/5308=68...(8) QD1 LEU 126 + H THR 121 OK 39 92 65 66 4.6-8.3 8099/1802=37...(6) QD1 LEU 55 - H THR 121 far 0 96 0 - 6.3-10.4 QG2 VAL 115 - H THR 121 far 0 100 0 - 8.9-9.4 Violated in 4 structures by 0.04 A. Peak 8096 from nnoeabs.peaks (1.02, 7.65, 125.52 ppm; 4.65 A): 3 out of 3 assignments used, quality = 0.98: QG1 VAL 120 + H ALA 122 OK 93 93 100 100 5.3-5.8 3.9/624=83, 2.1/8097=70...(9) QD1 LEU 58 + H ALA 122 OK 61 92 80 83 4.5-6.7 7062/627=54, 8749/626=46...(4) QD2 LEU 58 + H ALA 122 OK 26 76 45 77 4.4-7.7 8748/626=49, 6367/627=29...(4) Violated in 16 structures by 0.21 A. Peak 8097 from nnoeabs.peaks (1.13, 7.65, 125.52 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 120 + H ALA 122 OK 97 97 100 100 4.0-4.4 3.9/624=87, 1395/1797=80...(11) QD2 LEU 117 - H ALA 122 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 8099 from nnoeabs.peaks (0.92, 8.16, 117.45 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.68: QD1 LEU 126 + H ASP 123 OK 68 93 80 92 4.2-7.8 8716/1408=65...(6) QD1 LEU 117 - H ASP 123 far 0 95 0 - 6.8-8.3 QD1 LEU 55 - H ASP 123 far 0 95 0 - 8.8-13.4 Violated in 13 structures by 0.80 A. Peak 8100 from nnoeabs.peaks (1.56, 8.16, 117.45 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: HG12 ILE 124 + H ASP 123 OK 98 99 100 99 3.5-3.7 1413/633=89...(5) Violated in 0 structures by 0.00 A. Peak 8107 from nnoeabs.peaks (1.43, 7.78, 118.86 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 122 + H ILE 124 OK 88 90 100 98 4.2-4.6 3.6/633=65, 2.1/8111=63...(7) HG LEU 59 - H ILE 124 far 0 65 0 - 6.8-10.5 HB3 LEU 91 - H ILE 124 far 0 100 0 - 7.7-9.8 Violated in 20 structures by 0.41 A. Peak 8108 from nnoeabs.peaks (1.36, 7.78, 118.86 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 121 + H ILE 124 OK 95 96 100 99 4.9-5.4 8088/1413=65...(8) HB3 LEU 59 - H ILE 124 far 0 89 0 - 9.5-13.0 HB3 LEU 93 - H ILE 124 far 0 87 0 - 9.7-13.0 Violated in 20 structures by 0.71 A. Peak 8109 from nnoeabs.peaks (3.95, 7.78, 118.86 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 125 + H ILE 124 OK 96 100 100 96 4.7-5.1 3.0/1527=86, ~5935=41...(4) HA3 GLY 125 + H ILE 124 OK 96 100 100 96 4.8-5.2 3.0/1527=86, ~5935=41...(4) Violated in 7 structures by 0.00 A. Peak 8110 from nnoeabs.peaks (4.42, 7.78, 118.86 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: HA THR 121 + H ILE 124 OK 99 99 100 100 3.0-3.6 8180=84, 8117/1414=57...(10) Violated in 0 structures by 0.00 A. Peak 8111 from nnoeabs.peaks (4.26, 7.78, 118.86 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 122 + H ILE 124 OK 98 100 100 99 3.6-4.3 2.1/8107=80, 629/633=78...(5) HA LEU 58 - H ILE 124 far 0 95 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 8127 from nnoeabs.peaks (4.63, 8.32, 111.80 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.87: HA ASP 123 + H GLY 125 OK 87 100 100 87 3.5-4.0 634/1527=87 Violated in 0 structures by 0.00 A. Peak 8128 from nnoeabs.peaks (1.99, 7.72, 127.22 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.89: HB ILE 124 + H LEU 126 OK 89 100 100 89 2.6-4.9 639/644=79, 3.2/1425=29...(4) HG2 PRO 60 - H LEU 126 far 0 99 0 - 9.1-15.8 Violated in 1 structures by 0.01 A. Peak 8131 from nnoeabs.peaks (6.11, 10.21, 131.78 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.92: HD22 ASN 118 + HE1 TRP 20 OK 92 92 100 100 2.1-6.2 1.7/8386=80, 4635/2.6=70...(7) Violated in 2 structures by 0.07 A. Peak 8139 from nnoeabs.peaks (10.22, 5.53, 108.19 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 20 + HD21 ASN 118 OK 93 93 100 100 2.3-5.4 8386=89, 2.6/4634=85...(7) Violated in 1 structures by 0.00 A. Peak 8140 from nnoeabs.peaks (10.19, 6.12, 108.19 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.85: HE1 TRP 20 + HD22 ASN 118 OK 85 85 100 100 2.1-6.2 2.6/4635=86, 8131=76...(7) Violated in 2 structures by 0.05 A. Peak 8141 from nnoeabs.peaks (9.60, 7.41, 108.67 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: H TYR 67 + HD21 ASN 79 OK 100 100 100 100 3.7-4.2 7206=100, 7207/1.7=91...(9) Violated in 0 structures by 0.00 A. Peak 8142 from nnoeabs.peaks (9.59, 8.11, 108.67 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: H TYR 67 + HD22 ASN 79 OK 100 100 100 100 2.1-3.2 7207=98, 7206/1.7=81...(12) Violated in 0 structures by 0.00 A. Peak 8143 from nnoeabs.peaks (4.38, 8.11, 108.67 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.75: HA CYS 76 + HD22 ASN 79 OK 75 78 100 96 3.4-4.9 6100/1154=49...(10) HA SER 35 - H GLY 39 far 0 63 0 - 8.3-8.6 Violated in 2 structures by 0.01 A. Peak 8144 from nnoeabs.peaks (8.26, 8.11, 108.67 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: H VAL 49 + HD22 ASN 79 OK 99 99 100 100 3.5-5.2 6910/1.7=88, 3.0/6911=69...(9) H GLU 69 + HD22 ASN 79 OK 87 100 90 97 5.1-6.9 7240/7383=58...(11) Violated in 0 structures by 0.00 A. Peak 8145 from nnoeabs.peaks (8.24, 7.41, 108.67 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.94: H VAL 49 + HD21 ASN 79 OK 94 95 100 100 2.3-4.7 6910=95, 992/7381=78...(10) H GLU 69 - HD21 ASN 79 far 0 73 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 8146 from nnoeabs.peaks (7.21, 8.11, 108.67 ppm; 5.26 A): 2 out of 6 assignments used, quality = 1.00: QD TYR 67 + HD22 ASN 79 OK 99 99 100 100 2.3-4.2 4829/7207=79...(19) QD PHE 107 + H GLY 39 OK 47 48 100 97 5.6-6.7 4802/4.4=59, 6720/3.6=55...(8) H LYS 65 - HD22 ASN 79 far 0 99 0 - 7.9-10.3 QE PHE 40 - H GLY 39 far 0 54 0 - 8.1-8.4 QD TYR 102 - HD22 ASN 79 far 0 89 0 - 8.5-9.8 HE ARG 81 - HD22 ASN 79 far 0 73 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 8200 from nnoeabs.peaks (1.91, 8.09, 119.66 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 22 + H LEU 24 OK 100 100 100 100 4.4-4.8 74/1438=82, 2.1/6428=70...(8) HB2 LEU 21 + H LEU 24 OK 85 87 100 98 5.3-5.6 3.0/1574=82, 4.6/1573=56...(9) HG LEU 58 - H LEU 24 far 0 73 0 - 7.5-10.9 HB VAL 50 - H LEU 24 far 0 76 0 - 9.1-12.2 HB2 GLU 28 - H LEU 24 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8278 from nnoeabs.peaks (8.39, 7.77, 103.67 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.89: H ILE 80 + H GLY 48 OK 81 87 95 98 4.1-6.7 7407/3.0=66, 4.5/6876=53...(9) H LEU 51 + H GLY 48 OK 45 57 100 78 3.5-5.2 4.8/6881=39, 6895/3.0=32...(6) Violated in 0 structures by 0.00 A. Peak 8336 from nnoeabs.peaks (9.11, 7.40, 122.83 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.96: H ARG 71 + H GLU 75 OK 96 97 100 99 4.4-6.2 7279/1131=59...(7) Violated in 11 structures by 0.23 A. Peak 8384 from nnoeabs.peaks (3.00, 9.21, 119.92 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.80: HE2 LYS 109 + H ASP 97 OK 56 71 95 83 2.7-5.8 1.8/8592=34, 3.0/7836=27...(7) HE3 LYS 109 + H ASP 97 OK 55 71 95 82 2.4-5.8 1.8/8592=34, 3.0/7836=27...(7) HA VAL 110 - H ASP 97 far 0 87 0 - 6.0-7.3 HB3 TYR 102 - H ASP 97 far 0 100 0 - 8.5-9.6 Violated in 5 structures by 0.01 A. Peak 8385 from nnoeabs.peaks (3.90, 8.49, 110.01 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 * HA3 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 8386 from nnoeabs.peaks (5.54, 10.21, 131.78 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.94: HD21 ASN 118 + HE1 TRP 20 OK 94 94 100 100 2.3-5.4 8139=85, 1.7/8131=83...(7) Violated in 1 structures by 0.01 A. Peak 8387 from nnoeabs.peaks (4.60, 10.21, 131.78 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 20 + HE1 TRP 20 OK 99 99 100 100 4.9-5.1 2024=99, 4532/2.6=98...(4) Violated in 0 structures by 0.00 A. Peak 8388 from nnoeabs.peaks (3.55, 10.21, 131.78 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 118 + HE1 TRP 20 OK 100 100 100 100 3.2-5.8 4648/2.8=96, 4657/5.0=62...(7) HD2 PRO 60 - HE1 TRP 20 far 0 100 0 - 9.6-11.9 Violated in 2 structures by 0.05 A. Peak 8389 from nnoeabs.peaks (2.20, 8.94, 121.12 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.97: HB VAL 26 + H LEU 54 OK 97 97 100 100 3.0-4.2 8422=86, 2.1/8231=84...(17) HB VAL 49 - H LEU 54 far 0 87 0 - 7.4-8.1 HB3 LEU 117 - H LEU 54 far 0 63 0 - 8.9-9.9 HB2 PRO 68 - H LEU 54 far 0 60 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 8415 from nnoeabs.peaks (1.81, 9.10, 121.85 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.91: HG2 GLU 75 + H ARG 71 OK 91 100 100 91 2.3-4.6 3.0/7279=55, 3.0/8335=47...(7) HB2 GLU 69 - H ARG 71 far 4 76 5 - 5.3-7.7 HG2 GLU 73 - H ARG 71 far 0 63 0 - 7.7-9.8 HG3 GLU 73 - H ARG 71 far 0 60 0 - 8.6-9.9 Violated in 2 structures by 0.05 A. Peak 8440 from nnoeabs.peaks (1.28, 8.65, 114.21 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 116 + H VAL 120 OK 98 98 100 100 3.0-3.5 8054/1395=85...(21) HG LEU 54 - H VAL 120 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.40, 8.65, 114.21 ppm; 4.63 A): 3 out of 4 assignments used, quality = 0.99: QB ALA 122 + H VAL 120 OK 92 92 100 100 4.6-5.2 2.9/1797=82, 8094=70...(9) QG2 THR 121 + H VAL 120 OK 80 81 100 100 3.5-4.4 4.0/619=69, 4.2/1797=64...(13) HB3 LEU 93 + H VAL 120 OK 21 92 25 92 5.3-7.4 8047/1394=38...(11) HG LEU 59 - H VAL 120 far 0 100 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 8451 from nnoeabs.peaks (0.02, 7.48, 119.90 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + H LYS 109 OK 99 100 100 99 3.6-4.2 1336/1512=73...(9) Violated in 8 structures by 0.01 A. Peak 8464 from nnoeabs.peaks (5.04, 8.59, 122.52 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + H VAL 18 OK 100 100 100 100 4.2-4.5 2.8/44=78, 8467/1432=73...(10) Violated in 2 structures by 0.00 A. Peak 8467 from nnoeabs.peaks (5.04, 7.99, 118.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: HG1 THR 17 + H THR 17 OK 97 99 100 98 2.1-2.7 2.8/820=58, 3.0/821=47...(11) HG1 THR 17 - H THR 116 far 0 70 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 8472 from nnoeabs.peaks (5.04, 8.45, 118.13 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: HG1 THR 17 + H GLN 16 OK 98 99 100 99 4.1-5.0 8467/34=84, 8464/1537=54...(7) Violated in 0 structures by 0.00 A. Peak 8538 from nnoeabs.peaks (7.14, 7.14, 84.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 53 + HE ARG 53 OK 100 100 - 100 Peak 8539 from nnoeabs.peaks (3.18, 7.14, 84.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 53 + HE ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 PHE 83 - HE ARG 53 far 0 63 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 8540 from nnoeabs.peaks (3.09, 7.14, 84.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 53 + HE ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 CYS 52 - HE ARG 53 poor 16 78 20 - 4.0-9.0 Violated in 0 structures by 0.00 A. Peak 8541 from nnoeabs.peaks (1.83, 7.14, 84.23 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 53 + HE ARG 53 OK 100 100 100 100 2.1-3.8 4.0=100 HB3 ARG 92 + HE ARG 92 OK 24 24 100 99 2.2-5.1 5.1=75, 4457/2.9=36...(13) HG13 ILE 63 - HE ARG 53 far 0 99 0 - 6.5-9.8 HB2 GLU 69 - HE ARG 53 far 0 99 0 - 9.1-12.0 HB3 ARG 57 - HE ARG 53 far 0 93 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8542 from nnoeabs.peaks (1.61, 7.14, 84.23 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 53 + HE ARG 53 OK 100 100 100 100 2.2-3.6 4.0=100 HG2 ARG 57 - HE ARG 53 far 0 63 0 - 7.7-12.3 HG LEU 51 - HE ARG 53 far 0 68 0 - 8.1-11.5 HG12 ILE 63 - HE ARG 53 far 0 99 0 - 8.2-11.2 HB2 LEU 59 - HE ARG 92 far 0 28 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 8543 from nnoeabs.peaks (0.89, 7.14, 84.23 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 49 + HE ARG 53 OK 100 100 100 100 1.8-4.3 6968/2.9=79, 6971/2.9=71...(9) QD2 LEU 59 - HE ARG 92 far 0 34 0 - 6.7-11.1 QD1 ILE 124 - HE ARG 92 far 0 35 0 - 6.9-11.9 QD1 LEU 117 - HE ARG 92 far 0 20 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 8544 from nnoeabs.peaks (7.26, 7.26, 84.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 57 + HE ARG 57 OK 100 100 - 100 Peak 8546 from nnoeabs.peaks (4.11, 7.26, 84.12 ppm; 4.81 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 57 + HE ARG 57 OK 100 100 100 100 2.2-4.6 3297/2.9=84, 3298/2.9=68...(12) HA LEU 24 + HE ARG 57 OK 70 97 75 97 2.2-6.9 4.0/8551=30, 6471=30...(16) HA3 GLY 25 + HE ARG 57 OK 39 100 60 66 4.0-7.8 1.8/5493=18, 5494=16...(11) Violated in 0 structures by 0.00 A. Peak 8547 from nnoeabs.peaks (3.32, 7.26, 84.12 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 57 + HE ARG 57 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 60 - HE ARG 57 far 0 83 0 - 6.4-10.5 Violated in 0 structures by 0.00 A. Peak 8548 from nnoeabs.peaks (3.13, 7.26, 84.12 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 57 + HE ARG 57 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 CYS 52 - HE ARG 57 far 0 97 0 - 7.6-14.0 Violated in 0 structures by 0.00 A. Peak 8549 from nnoeabs.peaks (1.58, 7.26, 84.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 57 + HE ARG 57 OK 100 100 100 100 2.2-3.6 3.5=100 HG2 ARG 53 - HE ARG 57 poor 16 63 25 - 4.8-11.4 HG LEU 126 - HE ARG 57 far 0 95 0 - 6.7-18.1 HG12 ILE 63 - HE ARG 57 far 0 83 0 - 7.4-12.8 HB3 LEU 126 - HE ARG 57 far 0 81 0 - 7.5-20.3 HB2 LEU 126 - HE ARG 57 far 0 83 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 8550 from nnoeabs.peaks (1.49, 7.26, 84.12 ppm; 4.56 A): 2 out of 3 assignments used, quality = 0.95: HG3 ARG 57 + HE ARG 57 OK 87 87 100 100 2.1-3.7 3.5=100 HB2 LEU 24 + HE ARG 57 OK 66 81 85 96 3.3-7.2 ~6469=33, 3.1/8551=32...(16) HB3 LEU 58 - HE ARG 57 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 8551 from nnoeabs.peaks (0.64, 7.26, 84.12 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.90: QD2 LEU 24 + HE ARG 57 OK 72 83 90 97 1.9-6.6 6469/2.9=54, 7039/3.5=38...(15) QG2 VAL 26 + HE ARG 57 OK 64 87 75 98 4.2-6.4 2.1/2257=38, 7039/3.5=34...(21) QD1 LEU 21 - HE ARG 57 far 0 97 0 - 7.3-10.1 QD1 LEU 45 - HE ARG 57 far 0 100 0 - 9.8-14.0 QD1 LEU 51 - HE ARG 57 far 0 81 0 - 10.0-14.1 Violated in 4 structures by 0.07 A. Peak 8557 from nnoeabs.peaks (7.25, 7.25, 85.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 71 + HE ARG 71 OK 100 100 - 100 Peak 8560 from nnoeabs.peaks (3.20, 7.25, 85.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 71 + HE ARG 71 OK 89 89 100 100 2.3-2.9 2.9=100 HD2 ARG 71 + HE ARG 71 OK 87 87 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8561 from nnoeabs.peaks (1.75, 7.25, 85.04 ppm; 5.01 A): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 71 + HE ARG 71 OK 100 100 100 100 2.1-3.5 3.6=100 HG3 ARG 71 + HE ARG 71 OK 97 97 100 100 2.1-4.0 3.6=100 HB3 ARG 71 + HE ARG 71 OK 89 89 100 100 4.0-5.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 8562 from nnoeabs.peaks (7.18, 7.18, 84.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 81 + HE ARG 81 OK 100 100 - 100 Peak 8565 from nnoeabs.peaks (3.21, 7.18, 84.31 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 81 + HE ARG 81 OK 97 97 100 100 2.3-2.9 2.9=100 HB3 PHE 83 - HE ARG 81 far 0 100 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 8566 from nnoeabs.peaks (3.13, 7.18, 84.31 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 81 + HE ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 ASP 100 - HE ARG 81 far 0 96 0 - 6.7-14.9 HB3 CYS 76 - HE ARG 81 far 0 93 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 8567 from nnoeabs.peaks (1.91, 7.18, 84.31 ppm; 5.50 A): 4 out of 8 assignments used, quality = 1.00: HB2 ARG 81 + HE ARG 81 OK 100 100 100 100 2.2-5.1 5.0=100 HB2 LEU 84 + HE ARG 81 OK 70 99 75 94 3.7-8.7 3.1/8518=83, 6135/6.3=47...(6) HG LEU 84 + HE ARG 81 OK 49 78 65 96 4.1-8.9 2.1/8518=92, 7492/6.3=34...(6) HB ILE 80 + HE ARG 81 OK 41 96 65 66 4.0-8.9 5740/7.1=38, 4146/2.9=15...(7) HB2 GLU 64 - HE ARG 81 far 0 65 0 - 7.0-15.5 HB3 GLU 73 - HE ARG 81 far 0 100 0 - 8.1-16.0 HB2 LYS 109 - HE ARG 81 far 0 65 0 - 8.2-16.5 HB3 GLU 64 - HE ARG 81 far 0 71 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 8568 from nnoeabs.peaks (4.50, 7.47, 107.96 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.85: HA LEU 101 + H GLY 104 OK 85 100 100 85 3.2-3.7 1735/1506=48...(6) Violated in 0 structures by 0.00 A. Peak 8569 from nnoeabs.peaks (8.66, 8.21, 121.29 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: H ASN 12 + H MET 11 OK 99 99 100 100 2.0-4.6 4.6=100 H ASN 106 + H ASP 100 OK 49 52 100 93 4.7-5.7 7690/2.9=84, 3.9/492=27...(4) Violated in 0 structures by 0.00 A. Peak 8571 from nnoeabs.peaks (4.23, 7.37, 111.63 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.76: HA SER 13 + HE21 GLN 16 OK 76 89 90 96 2.0-7.3 8181/3.5=67, 8182/3.5=65...(6) HA THR 17 - HE21 GLN 16 poor 20 100 20 - 4.0-8.5 HB THR 19 - HE21 GLN 16 far 9 90 10 - 4.9-9.5 Violated in 5 structures by 0.21 A. Peak 8572 from nnoeabs.peaks (4.37, 7.88, 119.17 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: HA SER 35 + H ASP 36 OK 97 97 100 100 3.3-3.5 3.6=100 HA PHE 40 - H ASP 36 far 3 63 5 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 8573 from nnoeabs.peaks (4.06, 7.72, 117.75 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 55 + H LEU 58 OK 98 99 100 100 3.6-4.2 8639=77, 7071/271=53...(14) Violated in 3 structures by 0.01 A. Peak 8588 from nnoeabs.peaks (7.19, 8.05, 119.04 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + H GLN 42 OK 100 100 100 100 3.7-5.2 2.2/4767=93, 4813/3.0=84...(20) Violated in 1 structures by 0.00 A. Peak 8666 from nnoeabs.peaks (1.78, 8.77, 119.55 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 37 + H GLU 15 OK 99 99 100 100 3.1-4.1 6702=81, 6676/3.0=78...(13) HG3 PRO 30 - H GLU 15 far 0 90 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (3.21, 9.10, 121.85 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 71 + H ARG 71 OK 92 92 100 100 1.9-4.5 3878=92, 1.8/3886=89...(16) HD3 ARG 71 + H ARG 71 OK 83 83 100 100 2.8-4.6 1.8/3878=91, 3886=83...(16) Violated in 0 structures by 0.00 A. Peak 8699 from nnoeabs.peaks (4.83, 8.79, 113.48 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 97 + H ASN 99 OK 88 90 100 97 3.7-4.3 3.6/1501=62, 7663/488=60...(5) HA PHE 96 - H ASN 99 far 0 85 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 8702 from nnoeabs.peaks (7.11, 7.11, 84.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 92 + HE ARG 92 OK 100 100 - 100 Peak 8703 from nnoeabs.peaks (3.15, 7.11, 84.56 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 92 + HE ARG 92 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 92 + HE ARG 92 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 57 - HE ARG 53 far 0 22 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 8707 from nnoeabs.peaks (7.98, 7.98, 81.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 85 + HE ARG 85 OK 100 100 - 100 Peak 8708 from nnoeabs.peaks (6.96, 7.98, 81.89 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8710 from nnoeabs.peaks (3.33, 7.98, 81.89 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 85 + HE ARG 85 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8711 from nnoeabs.peaks (3.03, 7.98, 81.89 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 85 + HE ARG 85 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8712 from nnoeabs.peaks (1.95, 7.98, 81.89 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: HB3 ARG 85 + HE ARG 85 OK 95 100 100 95 2.6-4.6 5.0=49, ~4280=25...(13) HB2 ARG 85 + HE ARG 85 OK 95 100 100 95 2.2-4.7 5.0=49, ~4280=25...(13) HB2 GLU 64 - HE ARG 85 far 0 97 0 - 5.7-11.9 HB3 GLU 64 - HE ARG 85 far 0 95 0 - 5.7-11.8 HB ILE 80 - HE ARG 85 far 0 68 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 8713 from nnoeabs.peaks (1.65, 7.98, 81.89 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 85 + HE ARG 85 OK 100 100 100 100 2.2-4.0 4.0=100 HB2 LEU 59 - HE ARG 85 far 0 81 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 8714 from nnoeabs.peaks (1.50, 7.98, 81.89 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.99: HG2 ARG 85 + HE ARG 85 OK 99 99 100 100 2.2-4.0 4.0=100 HG2 ARG 92 - HE ARG 85 far 0 100 0 - 7.9-15.1 HG LEU 91 - HE ARG 85 far 0 90 0 - 8.3-14.7 HG LEU 93 - HE ARG 85 far 0 95 0 - 8.7-15.3 HG3 ARG 92 - HE ARG 85 far 0 100 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 8736 from nnoeabs.peaks (4.81, 8.26, 117.58 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.92: HA TYR 67 + H GLU 69 OK 92 93 100 99 3.5-4.1 8296/324=56...(8) Violated in 0 structures by 0.00 A. Peak 8745 from nnoeabs.peaks (4.55, 7.98, 81.89 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.36: HA GLU 82 + HE ARG 85 OK 36 100 50 72 4.2-7.9 1692/7.2=29, 6141/5.0=28...(4) HA THR 95 - HE ARG 85 far 0 100 0 - 8.6-13.6 HA ASN 79 - HE ARG 85 far 0 100 0 - 8.9-12.7 Violated in 17 structures by 1.37 A. Peak 1820 from cnoeabs.peaks (8.49, 3.90, 44.62 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 2 + HA2 GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 2 + HA3 GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 H LYS 31 - HA3 GLY 2 far 0 98 0 - 7.3-42.5 H LYS 31 - HA2 GLY 2 far 0 98 0 - 8.9-42.5 H SER 13 - HA3 GLY 2 far 0 95 0 - 9.9-29.2 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (3.90, 3.90, 44.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 2 + HA3 GLY 2 OK 100 100 - 100 * HA2 GLY 2 + HA2 GLY 2 OK 100 100 - 100 Peak 1822 from cnoeabs.peaks (4.63, 4.63, 55.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 1823 from cnoeabs.peaks (3.15, 4.63, 55.91 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (3.08, 4.63, 55.91 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (4.63, 3.15, 29.76 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (3.15, 3.15, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 1828 from cnoeabs.peaks (3.08, 3.15, 29.76 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (7.06, 3.15, 29.76 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (4.63, 3.08, 29.76 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (3.15, 3.08, 29.76 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (3.08, 3.08, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 1833 from cnoeabs.peaks (7.06, 3.08, 29.76 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (3.15, 7.06, 119.66 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (3.08, 7.06, 119.66 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (7.06, 7.06, 119.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 1838 from cnoeabs.peaks (8.21, 4.37, 55.90 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * H MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 H ASP 100 - HA GLN 105 far 2 47 5 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 1839 from cnoeabs.peaks (4.37, 4.37, 55.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA GLN 105 + HA GLN 105 OK 47 47 - 100 Peak 1840 from cnoeabs.peaks (1.98, 4.37, 55.90 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 103 - HA GLN 105 poor 14 54 40 64 4.4-5.7 7781/2.9=39, ~7766=17...(6) Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (1.92, 4.37, 55.90 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (2.38, 4.37, 55.90 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.97: * HG2 MET 11 + HA MET 11 OK 96 100 100 96 2.3-3.7 4.0=80, 1.8/1843=68, 5.0/10=33 HB2 GLN 103 + HA GLN 105 OK 27 53 85 61 4.4-5.4 ~7781=30, ~7766=20...(7) HG3 GLN 16 - HA MET 11 far 4 85 5 - 5.1-9.8 HG2 GLU 15 - HA MET 11 far 0 97 0 - 5.3-10.3 HB VAL 18 - HA MET 11 far 0 83 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (2.43, 4.37, 55.90 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 11 + HA MET 11 OK 99 100 100 99 2.2-3.9 4.0=95, 1.8/1842=63, 5.0/10=38 Violated in 2 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (4.37, 1.98, 33.25 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 76 - HB2 LYS 46 far 0 91 0 - 7.0-9.8 HA PHE 40 - HB2 LYS 46 far 0 55 0 - 7.7-9.3 HA SER 35 - HB2 MET 11 far 0 97 0 - 8.4-14.9 HA ASP 100 - HB2 LYS 46 far 0 84 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (1.98, 1.98, 33.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB2 LYS 46 + HB2 LYS 46 OK 88 88 - 100 Peak 1847 from cnoeabs.peaks (1.92, 1.98, 33.25 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 - HB2 LYS 46 far 0 93 0 - 9.2-10.2 HB3 GLU 73 - HB2 LYS 46 far 0 94 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (2.38, 1.98, 33.25 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 15 - HB2 MET 11 far 5 97 5 - 5.5-10.3 HG3 GLN 16 - HB2 MET 11 lone 1 85 30 5 4.2-10.3 13/4.2=3, 1854/1.8=1 HG2 PRO 70 - HB2 LYS 46 far 0 53 0 - 8.2-11.4 HB2 GLN 103 - HB2 LYS 46 far 0 93 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (2.43, 1.98, 33.25 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HG3 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 1851 from cnoeabs.peaks (4.37, 1.92, 33.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 35 - HB3 MET 11 far 0 97 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.98, 1.92, 33.25 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (1.92, 1.92, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 Peak 1854 from cnoeabs.peaks (2.38, 1.92, 33.25 ppm; 5.61 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 15 - HB3 MET 11 poor 19 97 20 - 5.2-10.8 HG3 GLN 16 - HB3 MET 11 lone 2 85 35 7 4.6-10.3 13/4.2=4, 1848/1.8=1 HB VAL 18 - HB3 MET 11 far 0 83 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1855 from cnoeabs.peaks (2.43, 1.92, 33.25 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (4.37, 2.38, 31.86 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.7 4.0=100 HA PHE 40 - HB VAL 18 far 0 30 0 - 7.9-9.5 HA SER 35 - HB VAL 18 far 0 54 0 - 8.6-10.5 HA SER 35 - HG2 MET 11 far 0 97 0 - 8.9-15.6 HA MET 11 - HB VAL 18 far 0 58 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 1858 from cnoeabs.peaks (1.98, 2.38, 31.86 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 - HB VAL 18 far 0 58 0 - 6.0-8.8 HG LEU 45 - HB VAL 18 far 0 50 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.92, 2.38, 31.86 ppm; 4.60 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 21 + HB VAL 18 OK 24 54 45 99 5.4-6.5 5974/3.0=65, ~5976=42...(11) HB ILE 22 - HB VAL 18 far 3 56 5 - 5.8-7.6 HB2 GLU 38 - HB VAL 18 far 0 34 0 - 8.8-10.4 HB2 GLU 38 - HG2 MET 11 far 0 71 0 - 9.5-15.8 HB3 MET 11 - HB VAL 18 far 0 58 0 - 9.6-15.2 HB2 GLU 28 - HB VAL 18 far 0 52 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (2.38, 2.38, 31.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB VAL 18 + HB VAL 18 OK 42 42 - 100 Peak 1861 from cnoeabs.peaks (2.43, 2.38, 31.86 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 11 - HB VAL 18 far 0 58 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (4.37, 2.43, 31.86 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.9 4.0=100 HA SER 35 - HG3 MET 11 far 0 97 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (1.98, 2.43, 31.86 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1865 from cnoeabs.peaks (1.92, 2.43, 31.86 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (2.38, 2.43, 31.86 ppm; 2.48 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 15 - HG3 MET 11 far 0 97 0 - 4.6-11.4 HG3 GLN 16 - HG3 MET 11 far 0 85 0 - 4.8-10.8 HB VAL 18 - HG3 MET 11 far 0 83 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (2.43, 2.43, 31.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 1869 from cnoeabs.peaks (4.75, 4.75, 53.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HA ASN 12 OK 100 100 - 100 Peak 1870 from cnoeabs.peaks (2.98, 4.75, 53.09 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HA ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1871 from cnoeabs.peaks (2.88, 4.75, 53.09 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HA ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 119 - HA ASN 12 far 0 81 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (8.67, 2.98, 38.58 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (4.75, 2.98, 38.58 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (2.98, 2.98, 38.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB2 ASN 12 OK 100 100 - 100 Peak 1877 from cnoeabs.peaks (2.88, 2.98, 38.58 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HB2 ASN 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 40 - HB2 ASN 12 far 0 97 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1878 from cnoeabs.peaks (7.62, 2.98, 38.58 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (6.96, 2.98, 38.58 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.2-4.1 3.5=100 QE PHE 107 - HB2 ASN 12 far 0 57 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (8.67, 2.88, 38.58 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (4.75, 2.88, 38.58 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1882 from cnoeabs.peaks (2.98, 2.88, 38.58 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB3 ASN 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (2.88, 2.88, 38.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HB3 ASN 12 OK 100 100 - 100 Peak 1884 from cnoeabs.peaks (7.62, 2.88, 38.58 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 1885 from cnoeabs.peaks (6.96, 2.88, 38.58 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.9-3.9 3.5=100 QE PHE 107 - HB3 ASN 12 far 0 57 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (8.50, 4.21, 60.93 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * H SER 13 + HA SER 13 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 28 - HA VAL 26 far 0 99 0 - 6.1-6.9 H GLU 38 - HA SER 13 far 0 83 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (4.21, 4.21, 60.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 13 + HA SER 13 OK 100 100 - 100 HA VAL 26 + HA VAL 26 OK 99 99 - 100 Peak 1888 from cnoeabs.peaks (3.87, 4.21, 60.93 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HB2 SER 13 + HA SER 13 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 53 - HA VAL 26 far 0 87 0 - 5.3-6.4 HA GLU 15 - HA SER 13 far 0 81 0 - 6.4-7.2 HB2 SER 112 - HA SER 13 far 0 78 0 - 7.7-11.3 HB3 SER 112 - HA SER 13 far 0 83 0 - 8.4-11.4 HB3 ASN 79 - HA VAL 26 far 0 93 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (3.76, 4.21, 60.93 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 13 + HA SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 54 - HA VAL 26 far 0 87 0 - 5.2-5.7 HA GLU 38 - HA SER 13 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (8.50, 3.87, 63.11 ppm; 4.51 A): 1 out of 7 assignments used, quality = 1.00: * H SER 13 + HB2 SER 13 OK 100 100 100 100 2.6-3.6 4.0=100 H GLY 2 - HA THR 33 far 0 86 0 - 6.5-39.6 H LYS 31 - HA THR 33 far 0 94 0 - 6.5-7.2 H GLU 38 - HB2 SER 35 far 0 72 0 - 8.0-9.2 H GLU 38 - HB2 SER 13 far 0 83 0 - 8.3-10.0 H PHE 40 - HB2 SER 35 far 0 85 0 - 8.5-10.0 H GLY 2 - HB2 SER 35 far 0 84 0 - 9.5-40.0 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (4.21, 3.87, 63.11 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + HB2 SER 13 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 17 - HB2 SER 13 far 0 85 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (3.87, 3.87, 63.11 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 13 + HB2 SER 13 OK 100 100 - 100 HA THR 33 + HA THR 33 OK 90 90 - 100 HB2 SER 35 + HB2 SER 35 OK 82 82 - 100 Peak 1893 from cnoeabs.peaks (3.76, 3.87, 63.11 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB3 SER 13 + HB2 SER 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 35 + HB2 SER 35 OK 91 91 100 100 1.8-1.8 1.8=100 HD2 PRO 30 - HA THR 33 far 0 94 0 - 6.1-8.0 HB3 SER 35 - HA THR 33 far 0 93 0 - 7.1-9.0 HA GLU 38 - HB2 SER 13 far 0 99 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 1894 from cnoeabs.peaks (8.50, 3.76, 63.11 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * H SER 13 + HB3 SER 13 OK 100 100 100 100 2.2-3.6 4.0=100 H GLU 38 - HB3 SER 13 far 0 83 0 - 7.5-10.3 H GLU 38 - HB3 SER 35 far 0 80 0 - 7.6-9.4 H PHE 40 - HB3 SER 35 far 0 93 0 - 8.8-10.4 H GLY 2 - HB3 SER 35 far 0 92 0 - 9.2-39.3 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (4.21, 3.76, 63.11 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + HB3 SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 17 - HB3 SER 13 far 0 85 0 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (3.87, 3.76, 63.11 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB2 SER 13 + HB3 SER 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 35 + HB3 SER 35 OK 91 91 100 100 1.8-1.8 1.8=100 HB2 SER 112 - HB3 SER 13 far 0 78 0 - 5.8-9.0 HB THR 33 - HB3 SER 35 far 0 96 0 - 6.3-8.6 HB3 SER 112 - HB3 SER 13 far 0 83 0 - 6.6-9.7 HA THR 33 - HB3 SER 35 far 0 95 0 - 7.1-9.0 HA GLU 15 - HB3 SER 13 far 0 81 0 - 7.4-8.7 HA GLU 15 - HB3 SER 35 far 0 78 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1897 from cnoeabs.peaks (3.76, 3.76, 63.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 13 + HB3 SER 13 OK 100 100 - 100 HB3 SER 35 + HB3 SER 35 OK 98 98 - 100 Peak 1898 from cnoeabs.peaks (8.84, 4.02, 55.48 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HA ALA 14 OK 100 100 100 100 2.8-2.9 3.0=100 H ASN 108 - HA ALA 14 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (4.02, 4.02, 55.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 14 + HA ALA 14 OK 100 100 - 100 Peak 1900 from cnoeabs.peaks (1.47, 4.02, 55.48 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + HA ALA 14 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (8.84, 1.47, 17.70 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + QB ALA 14 OK 100 100 100 100 2.0-2.2 2.9=100 H ASN 108 - QB ALA 14 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (4.02, 1.47, 17.70 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 14 + QB ALA 14 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 PRO 37 + QB ALA 14 OK 67 78 90 96 3.8-4.8 3.0/6307=43, 2.3/6682=39...(19) HA GLN 16 - QB ALA 14 far 0 97 0 - 6.4-6.7 HA PHE 107 - QB ALA 14 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (1.47, 1.47, 17.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + QB ALA 14 OK 100 100 - 100 Peak 1904 from cnoeabs.peaks (8.77, 3.85, 60.09 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HA GLU 15 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (3.85, 3.85, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 15 + HA GLU 15 OK 100 100 - 100 Peak 1906 from cnoeabs.peaks (2.09, 3.85, 60.09 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + HA GLU 15 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 16 - HA GLU 15 far 0 99 0 - 5.7-6.6 HB2 GLN 16 - HA GLU 15 far 0 99 0 - 5.9-6.6 HB3 GLU 38 - HA GLU 15 far 0 65 0 - 7.1-9.3 HG LEU 21 - HA GLU 15 far 0 100 0 - 8.5-9.8 HB2 LEU 114 - HA GLU 15 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (2.14, 3.85, 60.09 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HA GLU 15 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PRO 30 - HA GLU 15 far 0 100 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (2.37, 3.85, 60.09 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HA GLU 15 OK 100 100 100 100 2.2-3.8 1923=67, 1.8/1909=65...(16) HB VAL 18 + HA GLU 15 OK 91 97 100 94 2.9-4.1 2.1/6319=51, 2.1/6320=44...(11) HG3 GLN 16 - HA GLU 15 far 0 60 0 - 5.2-7.3 HG2 MET 11 - HA GLU 15 far 0 97 0 - 7.0-12.0 Violated in 2 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (2.25, 3.85, 60.09 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HA GLU 15 OK 100 100 100 100 2.6-3.6 1929=83, 1930/3.0=64...(14) HG3 GLU 38 - HA GLU 15 far 0 97 0 - 6.3-9.8 HG2 GLU 38 - HA GLU 15 far 0 97 0 - 6.9-9.7 Violated in 1 structures by 0.01 A. Peak 1910 from cnoeabs.peaks (8.77, 2.09, 29.56 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.4-2.8 806=100, 807/1.8=80...(17) Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (3.85, 2.09, 29.56 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 13 - HB2 GLU 15 far 0 81 0 - 6.6-8.4 HA THR 33 - HB2 GLU 15 far 0 97 0 - 7.8-10.9 HA THR 19 - HB2 GLU 15 far 0 99 0 - 8.6-9.5 HB2 SER 35 - HB2 GLU 15 far 0 99 0 - 8.7-12.0 HB THR 33 - HB2 GLU 15 far 0 96 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (2.09, 2.09, 29.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 15 + HB2 GLU 15 OK 100 100 - 100 Peak 1913 from cnoeabs.peaks (2.14, 2.09, 29.56 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 15 + HB2 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (2.37, 2.09, 29.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 16 + HB2 GLU 15 OK 33 60 80 68 3.2-6.6 4.9/5445=29, 4.0/1937=13...(10) HG2 MET 11 - HB2 GLU 15 far 15 97 15 - 4.4-9.9 HB VAL 18 - HB2 GLU 15 far 0 97 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (2.25, 2.09, 29.56 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 38 - HB2 GLU 15 far 0 97 0 - 6.3-11.5 HG2 GLU 38 - HB2 GLU 15 far 0 97 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (8.77, 2.14, 29.56 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 15 + HB3 GLU 15 OK 100 100 100 100 3.6-3.6 807=100, 806/1.8=85...(12) H ASN 99 - HG12 ILE 80 far 0 52 0 - 7.7-8.9 H ARG 85 - HG12 ILE 80 far 0 43 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (3.85, 2.14, 29.56 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 77 + HG12 ILE 80 OK 56 59 100 96 2.3-3.8 7411/2.1=56, 6109/3.0=46...(10) HA THR 33 - HB3 GLU 15 far 0 97 0 - 6.5-9.2 HA THR 19 - HB3 GLU 15 far 0 99 0 - 7.3-8.5 HB THR 33 - HB3 GLU 15 far 0 96 0 - 7.4-10.7 HB2 SER 13 - HB3 GLU 15 far 0 81 0 - 8.1-8.8 HB2 SER 35 - HB3 GLU 15 far 0 99 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (2.09, 2.14, 29.56 ppm; 2.68 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + HB3 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 101 - HG12 ILE 80 far 0 58 0 - 4.3-7.0 HB3 GLN 16 - HB3 GLU 15 far 0 99 0 - 4.7-6.4 HB2 GLN 16 - HB3 GLU 15 far 0 99 0 - 5.4-6.5 HB3 PRO 70 - HG12 ILE 80 far 0 52 0 - 7.7-9.8 HB3 GLU 38 - HB3 GLU 15 far 0 65 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (2.14, 2.14, 29.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HB3 GLU 15 OK 100 100 - 100 HG12 ILE 80 + HG12 ILE 80 OK 38 38 - 100 Peak 1920 from cnoeabs.peaks (2.37, 2.14, 29.56 ppm; 3.63 A): 3 out of 7 assignments used, quality = 1.00: * HG2 GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 18 + HB3 GLU 15 OK 27 97 35 80 4.7-5.6 1908/3.0=30, ~6319=28...(8) HG3 GLN 16 + HB3 GLU 15 OK 24 60 65 62 3.6-7.7 4.9/31=30, 1914/1.8=18...(10) HG2 MET 11 - HB3 GLU 15 far 0 97 0 - 5.5-10.5 HB2 GLU 82 - HG12 ILE 80 far 0 34 0 - 6.1-7.3 HB3 GLU 82 - HG12 ILE 80 far 0 34 0 - 6.3-8.6 HG2 PRO 70 - HG12 ILE 80 far 0 49 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (2.25, 2.14, 29.56 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 PRO 70 - HG12 ILE 80 far 0 64 0 - 7.8-9.8 HG3 GLU 38 - HB3 GLU 15 far 0 97 0 - 7.9-11.8 HG2 GLU 38 - HB3 GLU 15 far 0 97 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (8.77, 2.37, 36.48 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.2-3.4 808=84, 809/1.8=73...(15) Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (3.85, 2.37, 36.48 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.2-3.8 1909/1.8=81, 4.1=74...(16) HA THR 33 - HG2 GLU 15 far 0 97 0 - 6.5-11.4 HB2 SER 13 - HG2 GLU 15 far 0 81 0 - 6.8-9.2 HB2 SER 35 - HG2 GLU 15 far 0 99 0 - 7.5-10.8 HB THR 33 - HG2 GLU 15 far 0 96 0 - 7.9-12.4 HA THR 19 - HG2 GLU 15 far 0 99 0 - 8.4-10.9 Violated in 4 structures by 0.02 A. Peak 1924 from cnoeabs.peaks (2.09, 2.37, 36.48 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 16 - HG2 GLU 15 far 0 99 0 - 5.7-8.2 HB3 GLN 16 - HG2 GLU 15 far 0 99 0 - 6.4-8.3 HB3 GLU 38 - HG2 GLU 15 far 0 65 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (2.14, 2.37, 36.48 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 30 - HG2 GLU 15 far 0 100 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (2.37, 2.37, 36.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 15 + HG2 GLU 15 OK 100 100 - 100 Peak 1927 from cnoeabs.peaks (2.25, 2.37, 36.48 ppm; 2.52 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HG2 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 38 - HG2 GLU 15 far 0 97 0 - 6.0-10.0 HG2 GLU 38 - HG2 GLU 15 far 0 97 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (8.77, 2.25, 36.48 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HG3 GLU 15 OK 100 100 100 100 1.9-2.6 809=100, 1922/1.8=80...(15) Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (3.85, 2.25, 36.48 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 15 + HG3 GLU 15 OK 100 100 100 100 2.6-3.6 1909=100, 3.0/1930=71...(14) HB2 SER 13 - HG3 GLU 15 far 0 81 0 - 6.2-8.2 HA THR 33 - HG3 GLU 15 far 0 97 0 - 7.9-10.7 HB2 SER 35 - HG3 GLU 15 far 0 99 0 - 8.6-11.6 HB THR 33 - HG3 GLU 15 far 0 96 0 - 8.9-11.9 HA THR 19 - HG3 GLU 15 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (2.09, 2.25, 36.48 ppm; 2.73 A): 1 out of 4 assignments used, quality = 0.94: * HB2 GLU 15 + HG3 GLU 15 OK 94 100 100 94 2.3-3.0 3.0=77, 3.0/1909=33...(10) HB2 GLN 16 - HG3 GLU 15 far 5 99 5 - 4.0-7.9 HB3 GLN 16 - HG3 GLU 15 far 0 99 0 - 4.9-7.9 HB3 GLU 38 - HG3 GLU 15 far 0 65 0 - 6.2-9.8 Violated in 2 structures by 0.02 A. Peak 1931 from cnoeabs.peaks (2.14, 2.25, 36.48 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 15 + HG3 GLU 15 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (2.37, 2.25, 36.48 ppm; 2.53 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HG3 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 16 - HG3 GLU 15 far 3 60 5 - 3.0-8.3 HG2 MET 11 - HG3 GLU 15 far 0 97 0 - 5.1-9.7 HB VAL 18 - HG3 GLU 15 far 0 97 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (2.25, 2.25, 36.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 15 + HG3 GLU 15 OK 100 100 - 100 Peak 1934 from cnoeabs.peaks (8.45, 4.03, 58.89 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HA GLN 16 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (4.03, 4.03, 58.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 16 + HA GLN 16 OK 100 100 - 100 HA LYS 109 + HA LYS 109 OK 36 36 - 100 Peak 1936 from cnoeabs.peaks (2.08, 4.03, 58.89 ppm; 3.15 A): 3 out of 9 assignments used, quality = 1.00: * HB2 GLN 16 + HA GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 16 + HA GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 15 + HA GLN 16 OK 80 99 95 85 4.2-5.6 5445/3.0=35, ~31=23...(15) HG3 PRO 37 - HA GLN 16 far 0 60 0 - 6.7-8.1 HB2 LEU 101 - HA LYS 109 far 0 34 0 - 7.6-9.7 HG LEU 21 - HA GLN 16 far 0 100 0 - 7.9-8.5 HB2 LEU 114 - HA LYS 109 far 0 50 0 - 8.9-10.3 HB2 LEU 114 - HA GLN 16 far 0 100 0 - 9.2-9.8 HB2 GLN 105 - HA LYS 109 far 0 50 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (2.08, 4.03, 58.89 ppm; 3.15 A): 3 out of 8 assignments used, quality = 1.00: * HB3 GLN 16 + HA GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 16 + HA GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 15 + HA GLN 16 OK 80 99 95 85 4.2-5.6 5445/3.0=35, ~31=23...(15) HB2 LEU 101 - HA LYS 109 far 0 36 0 - 7.6-9.7 HG LEU 21 - HA GLN 16 far 0 100 0 - 7.9-8.5 HB2 LEU 114 - HA LYS 109 far 0 50 0 - 8.9-10.3 HB2 LEU 114 - HA GLN 16 far 0 100 0 - 9.2-9.8 HB2 GLN 105 - HA LYS 109 far 0 50 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1938 from cnoeabs.peaks (2.30, 4.03, 58.89 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLN 16 + HA GLN 16 OK 99 100 100 99 2.6-3.7 4.0=70, 1.8/1939=67...(18) Violated in 11 structures by 0.03 A. Peak 1939 from cnoeabs.peaks (2.40, 4.03, 58.89 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HA GLN 16 OK 100 100 100 100 2.5-3.9 1967=93, 1.8/1938=80...(19) HG2 GLU 15 - HA GLN 16 far 0 60 0 - 5.8-6.6 HG2 MET 11 - HA GLN 16 far 0 85 0 - 6.3-12.0 Violated in 6 structures by 0.02 A. Peak 1942 from cnoeabs.peaks (8.45, 2.08, 28.51 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.5-3.6 4.0=80, 1966/3.0=53...(13) H GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.6 4.0=80, 1966/3.0=53...(13) Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (4.03, 2.08, 28.51 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 14 - HB3 GLN 16 far 5 97 5 - 5.1-7.4 HA ALA 14 - HB2 GLN 16 far 0 97 0 - 5.3-6.9 HA SER 112 - HB3 GLN 16 far 0 68 0 - 9.0-13.0 HA SER 112 - HB2 GLN 16 far 0 68 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 Peak 1945 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Reference assignment not found: HB3 GLN 16 - HB2 GLN 16 Peak 1946 from cnoeabs.peaks (2.30, 2.08, 28.51 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (2.40, 2.08, 28.51 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 11 - HB3 GLN 16 far 4 85 5 - 4.4-11.9 HG2 GLU 15 - HB2 GLN 16 far 0 60 0 - 5.7-8.2 HG2 MET 11 - HB2 GLN 16 far 0 85 0 - 5.8-12.1 HG2 GLU 15 - HB3 GLN 16 far 0 60 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (8.45, 2.08, 28.51 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.5-3.6 4.0=80, 1966/3.0=53...(13) * H GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.6 4.0=80, 1966/3.0=53...(13) Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (4.03, 2.08, 28.51 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 14 - HB3 GLN 16 far 5 97 5 - 5.1-7.4 HA ALA 14 - HB2 GLN 16 far 0 97 0 - 5.3-6.9 HA SER 112 - HB3 GLN 16 far 0 68 0 - 9.0-13.0 HA SER 112 - HB2 GLN 16 far 0 68 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Reference assignment not found: HB2 GLN 16 - HB3 GLN 16 Peak 1953 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Peak 1954 from cnoeabs.peaks (2.30, 2.08, 28.51 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (2.40, 2.08, 28.51 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 11 - HB3 GLN 16 far 4 85 5 - 4.4-11.9 HG2 GLU 15 - HB2 GLN 16 far 0 60 0 - 5.7-8.2 HG2 MET 11 - HB2 GLN 16 far 0 85 0 - 5.8-12.1 HG2 GLU 15 - HB3 GLN 16 far 0 60 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (8.45, 2.30, 33.89 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG2 GLN 16 OK 100 100 100 100 1.8-4.4 814=89, 1966/1.8=77...(13) Violated in 2 structures by 0.04 A. Peak 1959 from cnoeabs.peaks (4.03, 2.30, 33.89 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 16 + HG2 GLN 16 OK 100 100 100 100 2.6-3.7 1938=100, 1939/1.8=75...(18) HA ALA 14 + HG2 GLN 16 OK 22 97 35 64 4.3-7.0 5951/38=35, 4.9/8181=27...(4) HA TYR 102 - HG2 GLN 105 far 0 34 0 - 7.7-10.8 HA TYR 102 - HG3 GLN 105 far 0 33 0 - 7.7-9.7 HA PHE 107 - HG2 GLN 105 far 0 22 0 - 8.4-9.2 HA PHE 107 - HG3 GLN 105 far 0 21 0 - 8.6-9.4 HA SER 112 - HG2 GLN 16 far 0 68 0 - 8.9-13.0 HD3 PRO 37 - HG2 GLN 16 far 0 97 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (2.08, 2.30, 33.89 ppm; 2.89 A): 5 out of 11 assignments used, quality = 1.00: * HB2 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.2-3.0 3.0=88, 3.0/1938=36...(8) HB3 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.4-2.9 3.0=88, 3.0/1938=36...(7) HB2 GLU 15 + HG2 GLN 16 OK 40 99 85 48 3.1-6.5 5445/1958=22...(7) HB2 GLN 105 + HG2 GLN 105 OK 39 40 100 98 2.4-3.0 3.0=88, 4775/1.8=32...(13) HB2 GLN 105 + HG3 GLN 105 OK 38 39 100 98 2.6-3.0 3.0=88, 4774/1.8=32...(13) HB2 LEU 114 - HG2 GLN 16 far 0 100 0 - 6.8-10.6 HG3 PRO 37 - HG2 GLN 16 far 0 60 0 - 6.9-9.8 HG LEU 21 - HG2 GLN 16 far 0 100 0 - 7.0-10.6 HB2 LEU 101 - HG3 GLN 105 far 0 26 0 - 8.0-10.1 HB2 LEU 101 - HG2 GLN 105 far 0 27 0 - 8.4-10.4 HB3 GLU 38 - HG2 GLN 16 far 0 85 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (2.08, 2.30, 33.89 ppm; 2.89 A): 5 out of 10 assignments used, quality = 1.00: HB2 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.2-3.0 3.0=88, 3.0/1938=36...(8) * HB3 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.4-2.9 3.0=88, 3.0/1938=36...(8) HB2 GLU 15 + HG2 GLN 16 OK 41 99 85 48 3.1-6.5 5445/1958=22...(7) HB2 GLN 105 + HG2 GLN 105 OK 39 40 100 98 2.4-3.0 3.0=88, 4775/1.8=32...(13) HB2 GLN 105 + HG3 GLN 105 OK 38 38 100 98 2.6-3.0 3.0=88, 4774/1.8=32...(13) HB2 LEU 114 - HG2 GLN 16 far 0 100 0 - 6.8-10.6 HG LEU 21 - HG2 GLN 16 far 0 100 0 - 7.0-10.6 HB2 LEU 101 - HG3 GLN 105 far 0 27 0 - 8.0-10.1 HB2 LEU 101 - HG2 GLN 105 far 0 28 0 - 8.4-10.4 HB3 GLU 38 - HG2 GLN 16 far 0 83 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1962 from cnoeabs.peaks (2.30, 2.30, 33.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 16 + HG2 GLN 16 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 26 26 - 100 HG3 GLN 105 + HG3 GLN 105 OK 24 24 - 100 Peak 1963 from cnoeabs.peaks (2.40, 2.30, 33.89 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 16 + HG2 GLN 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 103 - HG3 GLN 105 lone 1 22 100 3 2.1-3.9 1842/4.1=3 HB2 GLN 103 - HG2 GLN 105 lone 1 23 95 3 2.0-5.3 1842/4.1=3 HG2 GLU 15 - HG2 GLN 16 far 0 60 0 - 4.3-9.0 HG2 MET 11 - HG2 GLN 16 far 0 85 0 - 5.2-10.6 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (7.37, 2.30, 33.89 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HG2 GLN 16 OK 100 100 100 100 2.1-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (6.71, 2.30, 33.89 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HG2 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (8.45, 2.40, 33.89 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.3-4.2 1958/1.8=74, 815=63...(14) Violated in 2 structures by 0.02 A. Peak 1967 from cnoeabs.peaks (4.03, 2.40, 33.89 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.5-3.9 1939=100, 1938/1.8=82...(19) HA ALA 14 - HG3 GLN 16 far 10 97 10 - 4.5-7.3 HA SER 112 - HG3 GLN 16 far 0 68 0 - 9.0-13.0 HD3 PRO 37 - HG3 GLN 16 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (2.08, 2.40, 33.89 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 15 + HG3 GLN 16 OK 46 99 75 63 3.2-6.6 5445/1966=29...(9) HB2 LEU 114 - HG3 GLN 16 far 0 100 0 - 6.7-11.0 HG LEU 21 - HG3 GLN 16 far 0 100 0 - 6.9-10.6 HG3 PRO 37 - HG3 GLN 16 far 0 60 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (2.08, 2.40, 33.89 ppm; 3.24 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 15 + HG3 GLN 16 OK 47 99 75 63 3.2-6.6 5445/1966=29...(9) HB2 LEU 114 - HG3 GLN 16 far 0 100 0 - 6.7-11.0 HG LEU 21 - HG3 GLN 16 far 0 100 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (2.30, 2.40, 33.89 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (2.40, 2.40, 33.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 16 + HG3 GLN 16 OK 100 100 - 100 Peak 1972 from cnoeabs.peaks (7.37, 2.40, 33.89 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.1-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (6.71, 2.40, 33.89 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HG3 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (7.99, 4.23, 67.21 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HA THR 17 OK 100 100 100 100 2.7-2.8 3.0=100 H THR 19 + HA THR 17 OK 56 73 100 76 4.4-5.2 46/3.5=48, 4.6/5966=39...(5) H LEU 114 - HA THR 17 far 0 78 0 - 7.4-8.1 H THR 116 - HA THR 17 far 0 73 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (4.23, 4.23, 67.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 17 + HA THR 17 OK 100 100 - 100 Peak 1976 from cnoeabs.peaks (4.33, 4.23, 67.21 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 17 + HA THR 17 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (1.33, 4.23, 67.21 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 17 + HA THR 17 OK 100 100 100 100 2.4-2.5 3.2=100 QG2 THR 23 - HA THR 17 far 0 96 0 - 6.4-7.5 HG3 LYS 119 - HA THR 17 far 0 98 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (7.99, 4.33, 67.65 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HB THR 17 OK 100 100 100 100 2.4-2.6 820=100, 821/2.1=68...(14) H THR 19 - HB THR 17 far 0 73 0 - 5.3-5.8 H LEU 114 - HB THR 17 far 0 78 0 - 6.8-7.7 H THR 116 - HB THR 17 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (4.23, 4.33, 67.65 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB THR 17 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 13 - HB THR 17 far 4 85 5 - 5.1-5.8 HB THR 19 - HB THR 17 far 0 93 0 - 7.2-7.7 HA ILE 22 - HB THR 17 far 0 85 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1980 from cnoeabs.peaks (4.33, 4.33, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 17 + HB THR 17 OK 100 100 - 100 Peak 1981 from cnoeabs.peaks (1.33, 4.33, 67.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 17 + HB THR 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 23 - HB THR 17 far 0 96 0 - 8.5-9.7 QB ALA 43 - HB THR 17 far 0 100 0 - 9.6-10.7 HG3 LYS 119 - HB THR 17 far 0 98 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (7.99, 1.33, 22.28 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + QG2 THR 17 OK 100 100 100 100 3.7-3.8 821=100, 820/2.1=80...(12) H LEU 114 + QG2 THR 17 OK 72 78 95 96 4.3-5.3 7559=40, 4.4/7959=39...(13) H THR 19 - QG2 THR 17 far 7 73 10 - 5.0-5.5 H THR 116 - QG2 THR 17 far 0 73 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (4.23, 1.33, 22.28 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 17 + QG2 THR 17 OK 100 100 100 100 2.4-2.5 3.2=100 HA SER 13 - QG2 THR 17 far 0 85 0 - 5.9-6.7 HB THR 19 - QG2 THR 17 far 0 93 0 - 6.7-7.3 HA ILE 22 - QG2 THR 17 far 0 85 0 - 7.1-8.6 HA VAL 26 - QG2 THR 17 far 0 93 0 - 8.7-10.1 HA3 GLY 48 - QG2 THR 17 far 0 95 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (4.33, 1.33, 22.28 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + QG2 THR 17 OK 100 100 100 100 2.1-2.1 2.1=100 HA PHE 40 - QG2 THR 17 far 0 97 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.33, 1.33, 22.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 17 + QG2 THR 17 OK 100 100 - 100 Peak 1986 from cnoeabs.peaks (8.59, 3.48, 68.10 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 18 + HA VAL 18 OK 100 100 100 100 2.8-2.9 3.0=100 H SER 29 - HA VAL 18 far 0 71 0 - 6.6-10.2 H ILE 34 - HA VAL 18 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (3.48, 3.48, 68.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 18 + HA VAL 18 OK 100 100 - 100 Peak 1988 from cnoeabs.peaks (2.36, 3.48, 68.10 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 18 + HA VAL 18 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 15 - HA VAL 18 far 0 97 0 - 7.6-9.7 HB3 ASN 118 - HA VAL 18 far 0 100 0 - 9.2-12.2 HB2 LEU 54 - HA VAL 18 far 0 65 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1989 from cnoeabs.peaks (1.21, 3.48, 68.10 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 18 + HA VAL 18 OK 100 100 100 100 2.2-2.5 3.2=100 HB3 LEU 24 - HA VAL 18 far 0 95 0 - 7.4-10.7 HB3 LEU 111 - HA VAL 18 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (0.98, 3.48, 68.10 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 18 + HA VAL 18 OK 100 100 100 100 2.1-2.5 3.2=100 HB3 LEU 27 - HA VAL 18 far 0 78 0 - 5.0-6.3 QD1 LEU 101 - HA VAL 18 far 0 100 0 - 9.0-10.8 QD2 LEU 58 - HA VAL 18 far 0 98 0 - 9.3-12.6 QD1 LEU 58 - HA VAL 18 far 0 89 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (8.59, 2.36, 31.57 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 18 + HB VAL 18 OK 100 100 100 100 2.3-2.7 824=100, 825/2.1=75...(11) H ILE 34 - HB VAL 18 far 0 100 0 - 6.6-10.1 H SER 29 - HB VAL 18 far 0 71 0 - 8.1-10.7 H VAL 18 - HG2 MET 11 far 0 58 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (3.48, 2.36, 31.57 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + HB VAL 18 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 44 - HB VAL 18 far 0 87 0 - 7.8-9.9 HB2 SER 44 - HB VAL 18 far 0 76 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (2.36, 2.36, 31.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 18 + HB VAL 18 OK 100 100 - 100 HG2 MET 11 + HG2 MET 11 OK 42 42 - 100 Peak 1994 from cnoeabs.peaks (1.21, 2.36, 31.57 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 18 - HG2 MET 11 far 0 58 0 - 9.1-12.6 HG2 LYS 32 - HB VAL 18 far 0 97 0 - 9.2-15.1 HB3 LEU 24 - HB VAL 18 far 0 95 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (0.98, 2.36, 31.57 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 27 - HB VAL 18 far 0 78 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (8.59, 1.21, 24.60 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.0-2.4 825=100, 824/2.1=64...(16) H ILE 34 - QG2 VAL 18 far 0 100 0 - 6.1-8.3 H SER 29 - QG2 VAL 18 far 0 71 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (3.48, 1.21, 24.60 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 18 + QG2 VAL 18 OK 99 100 100 99 2.2-2.5 3.2=99 HB3 SER 44 - QG2 VAL 18 far 0 87 0 - 4.9-7.1 HB2 SER 44 - QG2 VAL 18 far 0 76 0 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 1998 from cnoeabs.peaks (2.36, 1.21, 24.60 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 15 + QG2 VAL 18 OK 28 97 40 73 4.1-6.3 1923/6319=31...(11) HB3 ASN 118 - QG2 VAL 18 far 0 100 0 - 9.0-11.9 HG2 MET 11 - QG2 VAL 18 far 0 83 0 - 9.1-12.6 HB2 LEU 54 - QG2 VAL 18 far 0 65 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1999 from cnoeabs.peaks (1.21, 1.21, 24.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + QG2 VAL 18 OK 100 100 - 100 Peak 2000 from cnoeabs.peaks (0.98, 1.21, 24.60 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 18 + QG2 VAL 18 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 27 - QG2 VAL 18 far 0 78 0 - 5.5-7.1 QD1 LEU 101 - QG2 VAL 18 far 0 100 0 - 7.2-9.2 QD2 LEU 58 - QG2 VAL 18 far 0 98 0 - 9.6-12.2 QD1 LEU 58 - QG2 VAL 18 far 0 89 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (8.59, 0.98, 21.91 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 18 + QG1 VAL 18 OK 100 100 100 100 3.7-3.8 4.0=100 H SER 29 - QG1 VAL 18 poor 18 71 25 - 4.8-7.2 H ILE 34 - QG1 VAL 18 far 5 100 5 - 5.3-7.9 H GLY 86 - QD2 LEU 58 far 0 55 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (3.48, 0.98, 21.91 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 SER 44 - QG1 VAL 18 far 0 76 0 - 5.0-6.9 HB3 SER 44 - QG1 VAL 18 far 0 87 0 - 5.1-6.8 HA LEU 84 - QD2 LEU 58 far 0 70 0 - 8.2-11.5 HA VAL 18 - QD2 LEU 58 far 0 93 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (2.36, 0.98, 21.91 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 54 - QD2 LEU 58 far 0 55 0 - 4.8-6.4 HB3 ASN 118 - QD2 LEU 58 far 0 91 0 - 5.0-7.9 HG2 GLU 15 - QG1 VAL 18 far 0 97 0 - 5.4-7.9 HB3 GLU 82 - QD2 LEU 58 far 0 76 0 - 8.5-11.9 HB2 LEU 54 - QG1 VAL 18 far 0 65 0 - 9.5-11.0 HB2 GLU 82 - QD2 LEU 58 far 0 76 0 - 9.9-13.1 HB3 ASN 118 - QG1 VAL 18 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.21, 0.98, 21.91 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 18 + QG1 VAL 18 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 24 - QD2 LEU 58 far 13 84 15 - 4.1-7.9 HG2 LYS 32 - QG1 VAL 18 far 0 97 0 - 6.6-11.5 HB3 LEU 24 - QG1 VAL 18 far 0 95 0 - 7.3-10.6 HB3 LEU 111 - QG1 VAL 18 far 0 99 0 - 9.3-10.8 QG2 VAL 18 - QD2 LEU 58 far 0 93 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (0.98, 0.98, 21.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + QG1 VAL 18 OK 100 100 - 100 QD2 LEU 58 + QD2 LEU 58 OK 89 89 - 100 Peak 2006 from cnoeabs.peaks (8.02, 3.84, 66.74 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * H THR 19 + HA THR 19 OK 100 100 100 100 2.7-2.9 3.0=100 H THR 116 + HA THR 116 OK 94 94 100 100 2.8-2.9 3.0=100 H THR 17 - HA THR 19 far 0 73 0 - 7.1-7.5 H SER 112 - HA THR 116 far 0 82 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (3.84, 3.84, 66.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 19 + HA THR 19 OK 100 100 - 100 HA THR 116 + HA THR 116 OK 85 85 - 100 Peak 2008 from cnoeabs.peaks (4.25, 3.84, 66.74 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 19 + HA THR 19 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 17 - HA THR 19 far 0 93 0 - 6.5-7.1 HA GLU 94 - HA THR 116 far 0 66 0 - 9.3-11.1 HA THR 17 - HA THR 116 far 0 84 0 - 9.4-10.4 HA ALA 122 - HA THR 116 far 0 66 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.26, 3.84, 66.74 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 19 + HA THR 19 OK 100 100 100 100 2.3-3.2 2015=100, 830/3.0=39...(12) QG2 THR 116 + HA THR 116 OK 86 86 100 99 2.1-2.5 3.2=90, 7987/8061=41...(19) HG3 LYS 32 - HA THR 19 far 0 100 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (8.02, 4.25, 68.61 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H THR 19 + HB THR 19 OK 100 100 100 100 2.2-2.9 829=100, 830/2.1=63...(10) H THR 17 - HB THR 19 far 0 73 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (3.84, 4.25, 68.61 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 19 + HB THR 19 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 15 - HB THR 19 far 5 99 5 - 5.3-7.1 HA THR 33 - HB THR 19 far 0 87 0 - 6.7-10.2 HB3 SER 29 - HB THR 19 far 0 57 0 - 7.7-11.4 HB THR 33 - HB THR 19 far 0 85 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.25, 4.25, 68.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 19 + HB THR 19 OK 100 100 - 100 Peak 2013 from cnoeabs.peaks (1.26, 4.25, 68.61 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + HB THR 19 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2014 from cnoeabs.peaks (8.02, 1.26, 21.73 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * H THR 19 + QG2 THR 19 OK 100 100 100 100 2.6-3.8 830=100, 829/2.1=80...(7) H THR 17 + QG2 THR 19 OK 32 73 65 67 4.7-7.2 3.6/6378=44, 1367=20...(4) Violated in 2 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (3.84, 1.26, 21.73 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.98: * HA THR 19 + QG2 THR 19 OK 98 100 100 98 2.3-3.2 3.2=85, 3.0/830=38...(13) HA GLU 15 - QG2 THR 19 far 0 99 0 - 5.6-7.5 HB3 SER 29 - QG2 THR 19 far 0 57 0 - 6.2-9.3 HA THR 33 - QG2 THR 19 far 0 87 0 - 6.5-10.0 HB THR 33 - QG2 THR 19 far 0 85 0 - 8.2-12.2 HB2 SER 13 - QG2 THR 19 far 0 63 0 - 8.5-11.6 Violated in 13 structures by 0.07 A. Peak 2016 from cnoeabs.peaks (4.25, 1.26, 21.73 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 19 + QG2 THR 19 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 17 - QG2 THR 19 far 0 93 0 - 4.5-6.9 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.26, 1.26, 21.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + QG2 THR 19 OK 100 100 - 100 Peak 2018 from cnoeabs.peaks (8.28, 4.60, 59.75 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA TRP 20 OK 100 100 100 100 2.8-2.8 3.0=100 H ILE 22 + HA TRP 20 OK 66 73 100 91 4.2-4.8 65/3.6=48, 4.6/1570=42...(7) Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (4.60, 4.60, 59.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HA TRP 20 OK 100 100 - 100 Peak 2020 from cnoeabs.peaks (3.70, 4.60, 59.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 20 + HA TRP 20 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 30 - HA TRP 20 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (3.22, 4.60, 59.75 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HA TRP 20 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (7.29, 4.60, 59.75 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 20 + HA TRP 20 OK 100 100 100 100 2.5-2.7 4532=99, 4631/5986=45...(6) HE ARG 57 - HA TRP 20 far 0 71 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (10.21, 4.60, 59.75 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HA TRP 20 OK 100 100 100 100 4.9-5.1 2.6/4532=97, 8387=81...(4) Violated in 20 structures by 0.09 A. Peak 2028 from cnoeabs.peaks (8.28, 3.70, 28.23 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HB2 TRP 20 OK 100 100 100 100 2.3-2.9 833=100, 834/1.8=88...(11) H ILE 22 - HB2 TRP 20 poor 15 73 20 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (4.60, 3.70, 28.23 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HB2 TRP 20 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (3.70, 3.70, 28.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HB2 TRP 20 OK 100 100 - 100 Peak 2031 from cnoeabs.peaks (3.22, 3.70, 28.23 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HB2 TRP 20 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (7.29, 3.70, 28.23 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 20 + HB2 TRP 20 OK 100 100 100 100 3.0-3.9 3.9=100 HZ PHE 40 - HB2 TRP 20 far 0 100 0 - 9.7-12.4 HE ARG 57 - HB2 TRP 20 far 0 71 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2033 from cnoeabs.peaks (7.55, 3.70, 28.23 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HB2 TRP 20 OK 99 99 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (8.28, 3.22, 28.23 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + HB3 TRP 20 OK 100 100 100 100 2.3-2.8 834=100, 833/1.8=84...(11) H ILE 22 + HB3 TRP 20 OK 26 73 65 55 4.8-6.3 4.6/58=35, 1563/3.0=21...(4) Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (4.60, 3.22, 28.23 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HB3 TRP 20 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (3.70, 3.22, 28.23 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 20 + HB3 TRP 20 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 30 - HB3 TRP 20 far 0 92 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (3.22, 3.22, 28.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HB3 TRP 20 OK 100 100 - 100 Peak 2042 from cnoeabs.peaks (7.29, 3.22, 28.23 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 20 + HB3 TRP 20 OK 100 100 100 100 3.0-3.9 3.9=100 HZ PHE 40 - HB3 TRP 20 far 0 100 0 - 9.5-13.0 HE ARG 57 - HB3 TRP 20 far 0 71 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (7.55, 3.22, 28.23 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HB3 TRP 20 OK 99 99 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (4.60, 7.29, 127.08 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.5-2.7 2022=100, 5986/4631=52...(6) Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (3.22, 7.29, 127.08 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (7.29, 7.29, 127.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HD1 TRP 20 + HD1 TRP 20 OK 99 99 - 100 Peak 2054 from cnoeabs.peaks (10.21, 7.29, 127.08 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (3.70, 7.55, 120.30 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.97: * HB2 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2061 from cnoeabs.peaks (3.22, 7.55, 120.30 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.97: * HB3 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (7.55, 7.55, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HE3 TRP 20 + HE3 TRP 20 OK 96 96 - 100 Peak 2073 from cnoeabs.peaks (7.55, 6.90, 120.64 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.96: * HE3 TRP 20 + HZ3 TRP 20 OK 96 96 100 100 2.5-2.5 2.5=100 H SER 113 - HZ3 TRP 20 far 0 71 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (6.90, 6.90, 120.64 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HZ3 TRP 20 + HZ3 TRP 20 OK 96 96 - 100 Peak 2077 from cnoeabs.peaks (6.79, 6.90, 120.64 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.98: * HH2 TRP 20 + HZ3 TRP 20 OK 98 98 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (10.21, 7.33, 114.08 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (7.33, 7.33, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HZ2 TRP 20 OK 100 100 - 100 Peak 2087 from cnoeabs.peaks (6.79, 7.33, 114.08 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (6.90, 6.79, 122.83 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HH2 TRP 20 OK 99 99 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (7.33, 6.79, 122.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (6.79, 6.79, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HH2 TRP 20 OK 100 100 - 100 Peak 2098 from cnoeabs.peaks (8.21, 3.38, 57.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA LEU 21 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (3.38, 3.38, 57.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + HA LEU 21 OK 100 100 - 100 Peak 2100 from cnoeabs.peaks (1.93, 3.38, 57.72 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 21 + HA LEU 21 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 22 - HA LEU 21 far 0 89 0 - 5.6-5.9 HG LEU 58 - HA LEU 21 far 0 99 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (1.05, 3.38, 57.72 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 21 + HA LEU 21 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (2.08, 3.38, 57.72 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + HA LEU 21 OK 100 100 100 100 3.0-3.3 4.3=96, 2.1/2134=94...(16) HB2 ARG 57 - HA LEU 21 far 0 97 0 - 6.0-7.0 HB2 LEU 114 - HA LEU 21 far 0 100 0 - 7.5-9.2 HB3 GLN 16 - HA LEU 21 far 0 100 0 - 9.3-11.2 HB2 GLN 16 - HA LEU 21 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2103 from cnoeabs.peaks (0.65, 3.38, 57.72 ppm; 3.35 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HA LEU 21 OK 100 100 100 100 3.8-3.8 2.1/2134=74, 3.7=73...(17) QD2 LEU 24 + HA LEU 21 OK 92 98 100 94 3.7-4.8 2.1/6403=48, 3.1/5991=38...(14) QG2 VAL 26 + HA LEU 21 OK 57 60 100 95 2.3-3.0 8215=27, 4.0/6497=26...(18) QD1 LEU 45 - HA LEU 21 far 0 98 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (0.23, 3.38, 57.72 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HA LEU 21 OK 100 100 100 100 1.9-2.0 2134=100, 2133/3.0=40...(23) QD1 LEU 54 + HA LEU 21 OK 71 85 100 83 3.0-4.2 6993/6403=29, 6991=27...(15) Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (8.21, 1.93, 41.51 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.3-2.6 3.8=100 H ASP 100 - HB2 LEU 84 far 0 49 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (3.38, 1.93, 41.51 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 21 + HB2 LEU 21 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 86 - HB2 LEU 84 far 0 35 0 - 6.8-8.5 HA VAL 50 - HB2 LEU 21 far 0 99 0 - 6.8-8.8 HB3 PHE 40 - HB2 LEU 21 far 0 63 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.93, 1.93, 41.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 HB2 LEU 84 + HB2 LEU 84 OK 41 41 - 100 Peak 2108 from cnoeabs.peaks (1.05, 1.93, 41.51 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + HB2 LEU 21 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 101 - HB2 LEU 84 far 0 49 0 - 6.7-8.0 HG13 ILE 34 - HB2 LEU 21 far 0 95 0 - 8.7-12.3 QD2 LEU 101 - HB2 LEU 21 far 0 87 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (2.08, 1.93, 41.51 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 114 - HB2 LEU 21 far 0 100 0 - 7.6-9.1 HB2 LEU 101 - HB2 LEU 84 far 0 51 0 - 8.4-9.4 HB2 ARG 57 - HB2 LEU 21 far 0 97 0 - 8.7-9.6 HB3 GLN 16 - HB2 LEU 21 far 0 100 0 - 8.9-10.7 HB2 GLN 16 - HB2 LEU 21 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (0.65, 1.93, 41.51 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.3-2.5 3.1=100 QG2 VAL 26 + HB2 LEU 21 OK 56 60 100 94 3.2-3.4 8211=27, 2117/1.8=26...(21) QD1 LEU 45 - HB2 LEU 21 far 10 98 10 - 5.0-7.6 QD2 LEU 24 - HB2 LEU 21 far 0 98 0 - 6.1-7.2 QD1 LEU 45 - HB2 LEU 84 far 0 60 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (0.23, 1.93, 41.51 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB2 LEU 21 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 54 + HB2 LEU 21 OK 58 85 70 97 5.0-6.2 6991/3.0=47, 2118/1.8=35...(19) Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (8.21, 1.05, 41.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB3 LEU 21 OK 100 100 100 100 3.6-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (3.38, 1.05, 41.51 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.4-2.6 3.0=100 HA VAL 50 - HB3 LEU 21 far 5 99 5 - 5.4-7.2 HB3 PHE 40 - HB3 LEU 21 far 0 63 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.93, 1.05, 41.51 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 22 - HB3 LEU 21 far 0 89 0 - 5.6-6.3 HB2 GLU 28 - HB3 LEU 21 far 0 78 0 - 8.1-9.7 HG LEU 58 - HB3 LEU 21 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (1.05, 1.05, 41.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 Peak 2116 from cnoeabs.peaks (2.08, 1.05, 41.51 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 21 + HB3 LEU 21 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 57 - HB3 LEU 21 far 0 97 0 - 7.4-8.5 HB2 LEU 114 - HB3 LEU 21 far 0 100 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (0.65, 1.05, 41.51 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.2-2.4 3.1=100 QG2 VAL 26 + HB3 LEU 21 OK 55 60 100 91 1.8-2.0 2110/1.8=27, 2138/3.1=24...(17) QD1 LEU 45 - HB3 LEU 21 far 10 98 10 - 4.9-7.8 QD2 LEU 24 - HB3 LEU 21 far 0 98 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (0.23, 1.05, 41.51 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.4-2.5 3.1=100 QD1 LEU 54 + HB3 LEU 21 OK 80 85 100 94 3.9-5.4 6991/3.0=45, 2125/3.0=30...(16) Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (8.21, 2.08, 26.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HG LEU 21 OK 100 100 100 100 2.2-2.7 845=100, 2126/2.1=77...(20) Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (3.38, 2.08, 26.23 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + HG LEU 21 OK 100 100 100 100 3.0-3.3 4.3=100 HA VAL 50 - HG LEU 21 far 0 99 0 - 7.2-9.1 HB3 PHE 40 - HG LEU 21 far 0 63 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (1.93, 2.08, 26.23 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-2.4 3.0=100 HB ILE 22 - HG LEU 21 far 0 89 0 - 6.6-7.4 HG LEU 58 - HG LEU 21 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (1.05, 2.08, 26.23 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + HG LEU 21 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 101 - HG LEU 21 far 0 87 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (2.08, 2.08, 26.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 21 + HG LEU 21 OK 100 100 - 100 Peak 2124 from cnoeabs.peaks (0.65, 2.08, 26.23 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HG LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 26 + HG LEU 21 OK 45 60 100 75 3.8-4.2 2138/2.1=24, 2110/3.0=14...(14) QD1 LEU 45 - HG LEU 21 far 5 98 5 - 4.6-6.3 QD2 LEU 24 - HG LEU 21 far 0 98 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (0.23, 2.08, 26.23 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 54 + HG LEU 21 OK 80 85 100 94 3.8-5.2 2132/2.1=31...(17) Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (8.21, 0.65, 26.22 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.7-3.8 845/2.1=77, 2133/2.1=69...(18) Violated in 20 structures by 0.07 A. Peak 2127 from cnoeabs.peaks (3.38, 0.65, 26.22 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.8-3.8 3.7=100 HA VAL 50 + QD1 LEU 21 OK 42 99 60 70 4.4-6.0 3.2/8282=28, ~6511=23...(8) HB3 PHE 40 - QD1 LEU 21 far 0 63 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.93, 0.65, 26.22 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.3-2.5 3.1=100 HB ILE 22 - QD1 LEU 21 far 0 89 0 - 6.4-7.0 HB2 GLU 28 - QD1 LEU 21 far 0 78 0 - 7.5-9.6 HG LEU 58 - QD1 LEU 21 far 0 99 0 - 7.9-10.0 HB2 GLU 38 - QD1 LEU 21 far 0 92 0 - 9.3-10.9 HB3 PRO 30 - QD1 LEU 21 far 0 81 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (1.05, 0.65, 26.22 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 101 - QD1 LEU 21 far 0 87 0 - 5.8-7.0 HG13 ILE 34 - QD1 LEU 21 far 0 95 0 - 8.2-11.4 QG1 VAL 120 - QD1 LEU 21 far 0 85 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2130 from cnoeabs.peaks (2.08, 0.65, 26.22 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 114 - QD1 LEU 21 far 0 100 0 - 4.7-6.2 HB2 ARG 57 - QD1 LEU 21 far 0 97 0 - 7.0-8.3 HB3 GLN 16 - QD1 LEU 21 far 0 100 0 - 8.1-9.7 HB2 GLN 16 - QD1 LEU 21 far 0 100 0 - 8.2-9.7 HB2 LEU 101 - QD1 LEU 21 far 0 89 0 - 9.0-10.6 HB3 GLU 38 - QD1 LEU 21 far 0 76 0 - 9.7-10.9 HB2 GLU 15 - QD1 LEU 21 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (0.65, 0.65, 26.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 21 + QD1 LEU 21 OK 100 100 - 100 Peak 2132 from cnoeabs.peaks (0.23, 0.65, 26.22 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + QD1 LEU 21 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 54 + QD1 LEU 21 OK 56 85 80 82 3.6-4.9 2125/2.1=19, 6991/3.7=18...(16) Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (8.21, 0.23, 23.90 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.9-3.7 845/2.1=77, 847=74...(17) Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.38, 0.23, 23.90 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 21 + QD2 LEU 21 OK 98 100 100 98 1.9-2.0 3.7=54, 3.0/2133=37...(24) HA VAL 50 - QD2 LEU 21 far 0 99 0 - 4.6-6.8 HB3 PHE 40 - QD2 LEU 21 far 0 63 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.93, 0.23, 23.90 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + QD2 LEU 21 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 58 - QD2 LEU 21 far 0 99 0 - 5.4-7.6 HB ILE 22 - QD2 LEU 21 far 0 89 0 - 6.5-6.8 HB2 GLU 28 - QD2 LEU 21 far 0 78 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.05, 0.23, 23.90 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.4-2.5 3.1=100 QD2 LEU 101 - QD2 LEU 21 far 0 87 0 - 6.7-7.9 QG1 VAL 120 - QD2 LEU 21 far 0 85 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (2.08, 0.23, 23.90 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 114 - QD2 LEU 21 far 5 100 5 - 4.5-6.0 HB2 ARG 57 - QD2 LEU 21 far 0 97 0 - 4.7-6.3 HB2 GLN 16 - QD2 LEU 21 far 0 100 0 - 7.7-9.5 HB3 GLN 16 - QD2 LEU 21 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2138 from cnoeabs.peaks (0.65, 0.23, 23.90 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + QD2 LEU 21 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 26 + QD2 LEU 21 OK 48 60 100 79 1.8-2.5 2124/2.1=14, 4.1/6513=13...(24) QD1 LEU 45 - QD2 LEU 21 far 10 98 10 - 4.1-5.6 QD2 LEU 24 - QD2 LEU 21 far 5 98 5 - 4.1-5.0 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.23, 0.23, 23.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + QD2 LEU 21 OK 100 100 - 100 Peak 2140 from cnoeabs.peaks (8.30, 4.21, 64.47 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA ILE 22 OK 100 100 100 100 2.7-2.8 3.0=100 H TRP 20 - HA ILE 22 far 0 73 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (4.21, 4.21, 64.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 22 + HA ILE 22 OK 100 100 - 100 Peak 2142 from cnoeabs.peaks (1.91, 4.21, 64.47 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + HA ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 21 + HA ILE 22 OK 85 89 100 96 4.2-4.4 850/3.0=30, ~68=30...(20) HB2 GLU 28 - HA ILE 22 far 0 100 0 - 6.0-7.3 HB VAL 50 - HA ILE 22 far 0 73 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (0.92, 4.21, 64.47 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + HA ILE 22 OK 100 100 100 100 2.3-2.6 2155=87, 2160/2146=43...(27) QD2 LEU 27 + HA ILE 22 OK 36 100 40 91 3.6-5.1 3.1/6431=25, 6537/3.0=23...(23) QD1 LEU 27 - HA ILE 22 far 10 100 10 - 4.3-5.6 QD1 LEU 41 - HA ILE 22 far 0 99 0 - 6.5-10.4 QG2 VAL 49 - HA ILE 22 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (1.85, 4.21, 64.47 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 22 + HA ILE 22 OK 100 100 100 100 2.4-3.5 3.9=78, 1.8/2145=77...(22) HB3 GLU 28 - HA ILE 22 far 0 81 0 - 5.8-7.8 HG LEU 41 - HA ILE 22 far 0 92 0 - 9.2-12.5 HG3 ARG 53 - HA ILE 22 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (0.84, 4.21, 64.47 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 22 + HA ILE 22 OK 100 100 100 100 2.4-3.4 3.9=70, 1.8/2144=68...(22) QD2 LEU 114 - HA ILE 22 far 0 93 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (0.80, 4.21, 64.47 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + HA ILE 22 OK 100 100 100 100 3.6-3.8 2176=88, 2160/2155=65...(19) Violated in 20 structures by 0.25 A. Peak 2147 from cnoeabs.peaks (8.30, 1.91, 38.29 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HB ILE 22 OK 100 100 100 100 2.4-2.9 3.9=70, 2154/2.1=63...(19) H TRP 20 - HB ILE 22 poor 17 73 35 65 4.7-5.8 3.6/5982=30, 4.2/6432=27...(6) Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (4.21, 1.91, 38.29 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HB ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 17 - HB ILE 22 far 0 85 0 - 7.5-9.3 HA VAL 26 - HB ILE 22 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (1.91, 1.91, 38.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HB ILE 22 OK 100 100 - 100 Peak 2150 from cnoeabs.peaks (0.92, 1.91, 38.29 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + HB ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 - HB ILE 22 far 5 100 5 - 4.6-6.4 QD1 LEU 27 - HB ILE 22 far 0 100 0 - 6.0-7.6 QD1 LEU 41 - HB ILE 22 far 0 99 0 - 6.3-10.3 QD1 LEU 126 - HB ILE 22 far 0 90 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.85, 1.91, 38.29 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + HB ILE 22 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLU 28 - HB ILE 22 far 0 81 0 - 7.8-10.0 HG LEU 41 - HB ILE 22 far 0 92 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (0.84, 1.91, 38.29 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HB ILE 22 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (0.80, 1.91, 38.29 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + HB ILE 22 OK 100 100 100 100 2.2-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (8.30, 0.92, 16.87 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + QG2 ILE 22 OK 100 100 100 100 3.7-3.8 4.0=76, 3.0/2155=65...(18) H TRP 20 - QG2 ILE 22 far 0 73 0 - 5.9-6.7 Violated in 20 structures by 0.09 A. Peak 2155 from cnoeabs.peaks (4.21, 0.92, 16.87 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.3-2.6 3.2=95, 2146/2160=47...(27) HA VAL 26 - QG2 ILE 22 far 0 100 0 - 6.7-7.5 HA THR 17 - QG2 ILE 22 far 0 85 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (1.91, 0.92, 16.87 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 28 - QG2 ILE 22 far 5 100 5 - 4.4-7.0 HB2 LEU 21 - QG2 ILE 22 far 0 89 0 - 5.3-5.8 HB3 LYS 31 - QG2 ILE 22 far 0 73 0 - 8.4-10.9 HB VAL 50 - QG2 ILE 22 far 0 73 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (0.92, 0.92, 16.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + QG2 ILE 22 OK 100 100 - 100 Peak 2158 from cnoeabs.peaks (1.85, 0.92, 16.87 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 GLU 28 - QG2 ILE 22 far 0 81 0 - 5.0-7.4 HG LEU 41 - QG2 ILE 22 far 0 92 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2159 from cnoeabs.peaks (0.84, 0.92, 16.87 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.97: * HG13 ILE 22 + QG2 ILE 22 OK 97 100 100 97 2.3-3.2 3.2=64, 2.1/2178=40...(18) Violated in 2 structures by 0.04 A. Peak 2160 from cnoeabs.peaks (0.80, 0.92, 16.87 ppm; 2.69 A): 1 out of 2 assignments used, quality = 0.98: * QD1 ILE 22 + QG2 ILE 22 OK 98 100 100 98 1.8-2.2 3.0=69, 2177/2.1=46...(20) QD1 LEU 111 - QG2 ILE 22 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (8.30, 1.85, 28.58 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HG12 ILE 22 OK 100 100 100 100 1.8-3.3 852=100, 853/1.8=86...(18) H TRP 20 + HG12 ILE 22 OK 25 73 80 42 4.0-6.8 2175/2.1=17, 3.6/8474=13...(5) Violated in 0 structures by 0.00 A. Peak 2162 from cnoeabs.peaks (4.21, 1.85, 28.58 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.4-3.5 3.9=100 HA THR 17 - HG12 ILE 22 far 0 85 0 - 7.2-9.5 HA VAL 26 - HG12 ILE 22 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (1.91, 1.85, 28.58 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 21 + HG12 ILE 22 OK 78 89 100 88 3.5-4.7 4.6/852=38, 2170/1.8=29...(12) HB2 GLU 28 - HG12 ILE 22 far 0 100 0 - 5.2-8.5 HB VAL 50 - HG12 ILE 22 far 0 73 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (0.92, 1.85, 28.58 ppm; 3.44 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.4-3.2 3.2=100 QD2 LEU 27 + HG12 ILE 22 OK 99 100 100 99 3.0-4.8 6524=44, 2.1/8485=40...(25) QD1 LEU 27 + HG12 ILE 22 OK 25 100 25 99 3.9-6.4 2.1/8485=40, ~8619=34...(22) QD1 LEU 41 - HG12 ILE 22 far 10 99 10 - 4.9-8.4 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (1.85, 1.85, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 22 + HG12 ILE 22 OK 100 100 - 100 Peak 2166 from cnoeabs.peaks (0.84, 1.85, 28.58 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 22 + HG12 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 114 - HG12 ILE 22 far 0 93 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (0.80, 1.85, 28.58 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 111 - HG12 ILE 22 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (8.30, 0.84, 28.58 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HG13 ILE 22 OK 100 100 100 100 1.8-3.8 853=100, 852/1.8=96...(17) H TRP 20 - HG13 ILE 22 poor 18 73 25 - 4.4-7.4 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (4.21, 0.84, 28.58 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.4-3.4 3.9=100 HA VAL 26 - HG13 ILE 22 far 0 100 0 - 7.2-8.8 HA THR 17 - HG13 ILE 22 far 0 85 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (1.91, 0.84, 28.58 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 21 + HG13 ILE 22 OK 82 89 100 93 3.6-5.5 4.6/853=44, 2163/1.8=37...(10) HB2 GLU 28 - HG13 ILE 22 far 10 100 10 - 5.4-7.8 HB VAL 50 - HG13 ILE 22 far 0 73 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (0.92, 0.84, 28.58 ppm; 3.39 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 27 + HG13 ILE 22 OK 89 100 90 99 2.1-5.5 2.1/8619=48, 6524/1.8=39...(25) QD1 LEU 27 + HG13 ILE 22 OK 49 100 50 98 4.0-6.0 2.1/8619=48, 3.1/8482=33...(23) QD1 LEU 41 - HG13 ILE 22 far 0 99 0 - 5.5-9.4 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (1.85, 0.84, 28.58 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + HG13 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HG13 ILE 22 far 0 81 0 - 5.2-7.8 HG LEU 41 - HG13 ILE 22 far 0 92 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (0.84, 0.84, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HG13 ILE 22 OK 100 100 - 100 Peak 2174 from cnoeabs.peaks (0.80, 0.84, 28.58 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 111 - HG13 ILE 22 far 0 100 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (8.30, 0.80, 14.61 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.3-3.7 854=100, 852/2.1=75...(17) H TRP 20 + QD1 ILE 22 OK 28 73 70 54 4.6-5.7 4.2/6443=15, 3.6/6371=15...(6) Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (4.21, 0.80, 14.61 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.6-3.8 2146=100, 2145/2.1=72...(20) HA THR 17 - QD1 ILE 22 far 0 85 0 - 7.0-8.3 HA VAL 26 - QD1 ILE 22 far 0 100 0 - 8.0-8.9 Violated in 19 structures by 0.11 A. Peak 2177 from cnoeabs.peaks (1.91, 0.80, 14.61 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.2-2.7 3.2=94, 2.1/2160=75...(17) HB2 LEU 21 - QD1 ILE 22 far 4 89 5 - 4.6-5.2 HB2 GLU 28 - QD1 ILE 22 far 0 100 0 - 4.9-6.4 HB3 LYS 31 - QD1 ILE 22 far 0 73 0 - 7.4-9.9 HB VAL 50 - QD1 ILE 22 far 0 73 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (0.92, 0.80, 14.61 ppm; 2.68 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + QD1 ILE 22 OK 100 100 100 100 1.8-2.2 2160=99, 2159/2.1=55...(22) QD2 LEU 27 + QD1 ILE 22 OK 51 100 55 92 3.2-5.6 6524/2.1=21, ~8619=17...(28) QD1 LEU 27 - QD1 ILE 22 far 5 100 5 - 4.1-6.1 QD1 LEU 41 - QD1 ILE 22 far 0 99 0 - 4.6-7.8 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (1.85, 0.80, 14.61 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 28 - QD1 ILE 22 far 0 81 0 - 4.9-7.3 HG LEU 41 - QD1 ILE 22 far 0 92 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (0.84, 0.80, 14.61 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 114 - QD1 ILE 22 far 0 93 0 - 9.3-10.1 HB2 ASN 118 - QD1 ILE 22 far 0 90 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (0.80, 0.80, 14.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + QD1 ILE 22 OK 100 100 - 100 Peak 2182 from cnoeabs.peaks (8.74, 3.94, 66.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA THR 23 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (3.94, 3.94, 66.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 23 + HA THR 23 OK 100 100 - 100 Peak 2184 from cnoeabs.peaks (4.51, 3.94, 66.69 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 23 + HA THR 23 OK 100 100 100 100 2.3-2.7 3.0=100 HA LEU 27 - HA THR 23 far 0 81 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (1.32, 3.94, 66.69 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 23 + HA THR 23 OK 99 100 100 99 3.1-3.2 2191=95, 858/3.0=39...(10) QG2 THR 17 - HA THR 23 far 0 96 0 - 9.6-10.5 Violated in 20 structures by 0.22 A. Peak 2186 from cnoeabs.peaks (8.74, 4.51, 68.54 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HB THR 23 OK 100 100 100 100 2.2-2.9 857=100, 858/2.1=72...(6) Violated in 0 structures by 0.00 A. Peak 2187 from cnoeabs.peaks (3.94, 4.51, 68.54 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + HB THR 23 OK 100 100 100 100 2.3-2.7 3.0=100 HA2 GLY 25 - HB THR 23 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (4.51, 4.51, 68.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 23 + HB THR 23 OK 100 100 - 100 Peak 2189 from cnoeabs.peaks (1.32, 4.51, 68.54 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + HB THR 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 17 - HB THR 23 far 0 96 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (8.74, 1.32, 21.20 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + QG2 THR 23 OK 100 100 100 100 1.9-2.9 858=100, 857/2.1=71...(10) Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (3.94, 1.32, 21.20 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + QG2 THR 23 OK 100 100 100 100 3.1-3.2 2185=100, 3.0/858=41...(10) HA2 GLY 25 - QG2 THR 23 far 0 100 0 - 6.0-6.4 Violated in 20 structures by 0.17 A. Peak 2192 from cnoeabs.peaks (4.51, 1.32, 21.20 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 23 + QG2 THR 23 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 27 - QG2 THR 23 far 0 81 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (1.32, 1.32, 21.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 23 + QG2 THR 23 OK 100 100 - 100 Peak 2194 from cnoeabs.peaks (8.09, 4.10, 55.54 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA LEU 24 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (4.10, 4.10, 55.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 24 + HA LEU 24 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (1.51, 4.10, 55.54 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + HA LEU 24 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LEU 58 - HA LEU 24 far 0 85 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.22, 4.10, 55.54 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 24 + HA LEU 24 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.45, 4.10, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + HA LEU 24 OK 100 100 100 100 2.8-3.5 2.1/2199=80, 863/3.0=60...(17) HG3 ARG 57 + HA LEU 24 OK 66 89 80 93 2.4-5.9 2226/2199=27...(17) Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (0.66, 4.10, 55.54 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.98: * QD2 LEU 24 + HA LEU 24 OK 98 100 100 98 1.9-2.1 2223=70, 2.1/2200=37...(18) QD1 LEU 21 - HA LEU 24 far 0 98 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (0.06, 4.10, 55.54 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HA LEU 24 OK 100 100 100 100 3.6-3.9 4.0=97, 2.1/2199=92...(17) Violated in 0 structures by 0.00 A. Peak 2201 from cnoeabs.peaks (8.09, 1.51, 43.84 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.2-3.4 3.9=100 H LEU 24 - HB3 LEU 58 far 0 55 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (4.10, 1.51, 43.84 ppm; 4.13 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.7-3.0 3.0=100 HA3 GLY 25 + HB2 LEU 24 OK 89 90 100 98 4.8-5.2 3.0/85=59, 3.6/6496=52...(15) HA ARG 57 - HB2 LEU 24 poor 18 90 20 - 5.2-7.0 HA ARG 57 - HB3 LEU 58 far 0 44 0 - 6.2-6.6 HA VAL 120 - HB3 LEU 58 far 0 47 0 - 7.3-10.3 HA LEU 24 - HB3 LEU 58 far 0 55 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (1.51, 1.51, 43.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + HB2 LEU 24 OK 100 100 - 100 HB3 LEU 58 + HB3 LEU 58 OK 41 41 - 100 Peak 2204 from cnoeabs.peaks (1.22, 1.51, 43.84 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 24 + HB2 LEU 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 124 - HB3 LEU 58 far 0 38 0 - 5.4-8.6 HB3 LEU 24 - HB3 LEU 58 far 0 55 0 - 7.1-10.2 QG2 VAL 18 - HB2 LEU 24 far 0 95 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (1.45, 1.51, 43.84 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 57 + HB2 LEU 24 OK 62 89 75 94 2.0-5.4 2212/1.8=29, 3.0/8479=27...(23) HG3 ARG 57 - HB3 LEU 58 far 0 43 0 - 5.5-8.0 HB3 LEU 91 - HB3 LEU 58 far 0 38 0 - 7.2-10.2 HG LEU 24 - HB3 LEU 58 far 0 55 0 - 7.5-9.5 HB2 LEU 93 - HB3 LEU 58 far 0 46 0 - 9.9-13.0 QB ALA 89 - HB3 LEU 58 far 0 51 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (0.66, 1.51, 43.84 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.4-3.2 3.1=100 QD2 LEU 24 - HB3 LEU 58 poor 14 55 25 - 4.7-6.6 QD1 LEU 21 - HB2 LEU 24 far 10 98 10 - 5.2-6.2 QD1 LEU 45 - HB2 LEU 24 far 0 87 0 - 8.5-10.7 QD1 LEU 21 - HB3 LEU 58 far 0 52 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (0.06, 1.51, 43.84 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.2-2.6 3.1=100 QD1 LEU 24 - HB3 LEU 58 far 8 55 15 - 4.9-6.3 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (8.09, 1.22, 43.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (4.10, 1.22, 43.84 ppm; 3.96 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.4-2.9 3.0=100 HA ARG 57 + HB3 LEU 24 OK 52 90 65 88 4.6-7.6 ~8479=28, 3.6/2212=26...(13) HA3 GLY 25 + HB3 LEU 24 OK 44 90 50 97 4.4-5.8 3.0/86=51, ~85=36...(15) Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (1.51, 1.22, 43.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + HB3 LEU 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 58 - HB3 LEU 24 far 0 85 0 - 7.1-10.2 HB3 LEU 114 - HB3 LEU 24 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (1.22, 1.22, 43.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 24 + HB3 LEU 24 OK 100 100 - 100 Peak 2212 from cnoeabs.peaks (1.45, 1.22, 43.84 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 57 + HB3 LEU 24 OK 86 89 100 97 1.9-4.0 2205/1.8=30, 2226/3.1=26...(24) Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (0.66, 1.22, 43.84 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 21 - HB3 LEU 24 far 0 98 0 - 5.3-6.9 QD1 LEU 45 - HB3 LEU 24 far 0 87 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (0.06, 1.22, 43.84 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.0-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (8.09, 1.45, 26.50 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HG LEU 24 OK 100 100 100 100 2.1-3.3 863=100, 864/2.1=66...(12) Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (4.10, 1.45, 26.50 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 24 + HG LEU 24 OK 99 100 100 99 2.8-3.5 4.3=99 HA3 GLY 25 - HG LEU 24 far 0 90 0 - 6.5-7.2 HA ARG 57 - HG LEU 24 far 0 90 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (1.51, 1.45, 26.50 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + HG LEU 24 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 58 - HG LEU 24 far 0 85 0 - 7.5-9.5 HB3 LEU 114 - HG LEU 24 far 0 99 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2218 from cnoeabs.peaks (1.22, 1.45, 26.50 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + HG LEU 24 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 18 - HG LEU 24 far 0 95 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (1.45, 1.45, 26.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 24 + HG LEU 24 OK 100 100 - 100 Peak 2220 from cnoeabs.peaks (0.66, 1.45, 26.50 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + HG LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HG LEU 24 far 0 98 0 - 5.5-6.8 QD1 LEU 45 - HG LEU 24 far 0 87 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (0.06, 1.45, 26.50 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HG LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (8.09, 0.66, 22.40 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.5-4.0 864=100, 863/2.1=87...(19) Violated in 2 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (4.10, 0.66, 22.40 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 24 + QD2 LEU 24 OK 100 100 100 100 1.9-2.1 2199=100, 2200/2.1=39...(18) HA ARG 57 + QD2 LEU 24 OK 34 90 50 76 3.9-5.8 3.0/8209=21, 3.6/6478=20...(12) HA3 GLY 25 - QD2 LEU 24 far 0 90 0 - 5.1-6.3 HA VAL 120 - QD2 LEU 24 far 0 93 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (1.51, 0.66, 22.40 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 LEU 58 - QD2 LEU 24 far 4 85 5 - 4.7-6.6 HB3 LEU 114 - QD2 LEU 24 far 0 99 0 - 7.8-9.9 HG LEU 91 - QD2 LEU 24 far 0 89 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.22, 0.66, 22.40 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.3-3.2 3.1=100 QG2 VAL 18 - QD2 LEU 24 far 0 95 0 - 8.7-9.9 HG13 ILE 124 - QD2 LEU 24 far 0 81 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (1.45, 0.66, 22.40 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 57 + QD2 LEU 24 OK 74 89 90 92 1.9-5.2 2.9/6469=24, 2233/2.1=23...(19) HG2 LYS 119 - QD2 LEU 24 far 0 97 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (0.66, 0.66, 22.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 24 + QD2 LEU 24 OK 100 100 - 100 Peak 2228 from cnoeabs.peaks (0.06, 0.66, 22.40 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + QD2 LEU 24 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (8.09, 0.06, 25.16 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QD1 LEU 24 OK 100 100 100 100 3.6-4.0 865=100, 863/2.1=98...(16) Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (4.10, 0.06, 25.16 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 24 + QD1 LEU 24 OK 100 100 100 100 3.6-3.9 4.0=100 HA ARG 57 + QD1 LEU 24 OK 87 90 100 96 4.7-5.8 3.6/7041=52, ~8209=35...(12) HA3 GLY 25 - QD1 LEU 24 far 0 90 0 - 6.0-6.7 HA VAL 120 - QD1 LEU 24 far 0 93 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (1.51, 0.06, 25.16 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.2-2.6 3.1=100 HB3 LEU 58 - QD1 LEU 24 far 4 85 5 - 4.9-6.3 HB3 LEU 114 - QD1 LEU 24 far 0 99 0 - 5.5-7.4 HG LEU 91 - QD1 LEU 24 far 0 89 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.22, 0.06, 25.16 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.0-2.5 3.1=100 QG2 VAL 18 - QD1 LEU 24 far 0 95 0 - 7.6-8.5 HG13 ILE 124 - QD1 LEU 24 far 0 81 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.45, 0.06, 25.16 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 57 + QD1 LEU 24 OK 85 89 100 96 2.0-4.3 1.8/7041=42, 2226/2.1=33...(19) HG2 LYS 119 - QD1 LEU 24 far 0 97 0 - 8.7-11.4 HB3 LEU 45 - QD1 LEU 24 far 0 100 0 - 9.2-10.9 QB ALA 14 - QD1 LEU 24 far 0 92 0 - 9.2-10.1 HB3 LEU 91 - QD1 LEU 24 far 0 81 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (0.66, 0.06, 25.16 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + QD1 LEU 24 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 21 + QD1 LEU 24 OK 29 98 35 83 4.1-5.0 2.1/6415=51, 3.7/6403=25...(10) QD1 LEU 45 - QD1 LEU 24 far 0 87 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (0.06, 0.06, 25.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + QD1 LEU 24 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (7.82, 3.94, 44.97 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA2 GLY 25 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (3.94, 3.94, 44.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 25 + HA2 GLY 25 OK 100 100 - 100 HA3 GLY 125 + HA3 GLY 125 OK 38 38 - 100 HA2 GLY 125 + HA2 GLY 125 OK 38 38 - 100 Peak 2238 from cnoeabs.peaks (4.11, 3.94, 44.97 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: * HA3 GLY 25 + HA2 GLY 25 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 24 - HA2 GLY 25 far 5 90 5 - 4.5-5.2 HA ILE 124 - HA3 GLY 125 far 4 26 15 - 4.5-5.3 HA ILE 124 - HA2 GLY 125 far 0 26 0 - 4.7-5.2 HA ARG 57 - HA2 GLY 25 far 0 100 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (7.82, 4.11, 44.97 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA3 GLY 25 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (3.94, 4.11, 44.97 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + HA3 GLY 25 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 23 - HA3 GLY 25 far 0 100 0 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (4.11, 4.11, 44.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 25 + HA3 GLY 25 OK 100 100 - 100 Peak 2242 from cnoeabs.peaks (7.25, 4.22, 60.97 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 26 + HA VAL 26 OK 100 100 100 100 2.8-2.9 3.0=100 HE ARG 57 - HA VAL 26 poor 18 93 30 65 3.7-8.6 2257/3.2=23, 8551/3.2=17...(8) QE PHE 40 - HA VAL 26 far 0 60 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (4.22, 4.22, 60.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 26 + HA VAL 26 OK 100 100 - 100 HA SER 13 + HA SER 13 OK 99 99 - 100 Peak 2244 from cnoeabs.peaks (2.19, 4.22, 60.97 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 26 + HA VAL 26 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 PRO 37 - HA SER 13 far 0 98 0 - 6.8-8.2 HB VAL 49 - HA VAL 26 far 0 99 0 - 7.0-8.6 HB3 PRO 37 - HA SER 13 far 0 81 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (0.63, 4.22, 60.97 ppm; 2.90 A): 2 out of 7 assignments used, quality = 0.99: * QG2 VAL 26 + HA VAL 26 OK 94 100 100 94 3.2-3.2 3.2=74, 2252/3.0=40...(13) QG1 VAL 26 + HA VAL 26 OK 89 95 100 94 2.1-2.5 3.2=74, 873/3.0=23...(15) QD1 LEU 21 - HA VAL 26 far 0 60 0 - 5.8-6.3 QD1 LEU 45 - HA VAL 26 far 0 83 0 - 7.6-10.8 QD1 LEU 21 - HA SER 13 far 0 58 0 - 8.9-10.3 QD1 LEU 51 - HA VAL 26 far 0 100 0 - 8.9-10.7 QD1 LEU 45 - HA SER 13 far 0 81 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (0.61, 4.22, 60.97 ppm; 2.90 A): 2 out of 3 assignments used, quality = 0.99: * QG1 VAL 26 + HA VAL 26 OK 95 100 100 95 2.1-2.5 3.2=74, 873/3.0=24...(15) QG2 VAL 26 + HA VAL 26 OK 89 95 100 94 3.2-3.2 3.2=74, 2252/3.0=38...(13) QD1 LEU 51 - HA VAL 26 far 0 97 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (7.25, 2.19, 31.17 ppm; 4.41 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 26 + HB VAL 26 OK 100 100 100 100 3.6-3.8 3.9=100 HE ARG 57 + HB VAL 26 OK 29 93 35 87 4.3-9.3 2257/2.1=39, 8551/2.1=30...(9) QE PHE 40 - HB3 PRO 37 far 2 43 5 - 5.9-7.2 QE PHE 40 - HB VAL 26 far 0 60 0 - 7.6-9.4 HE ARG 71 - HB VAL 49 far 0 81 0 - 8.9-14.9 QD TYR 102 - HB VAL 49 far 0 49 0 - 9.2-10.7 H VAL 26 - HB VAL 49 far 0 82 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (4.22, 2.19, 31.17 ppm; 3.46 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 26 + HB VAL 26 OK 100 100 100 100 2.3-2.6 3.0=100 HA3 GLY 48 - HB VAL 49 far 0 47 0 - 5.4-5.8 HA ILE 22 - HB VAL 26 far 0 100 0 - 6.1-7.1 HB THR 19 - HB3 PRO 37 far 0 45 0 - 6.7-8.9 HA VAL 66 - HB VAL 49 far 0 80 0 - 6.7-9.5 HA VAL 26 - HB VAL 49 far 0 82 0 - 7.0-8.6 HA CYS 52 - HB VAL 26 far 0 100 0 - 7.1-8.3 HA THR 17 - HB3 PRO 37 far 0 72 0 - 7.7-9.0 HA CYS 52 - HB VAL 49 far 0 82 0 - 7.7-8.6 HA SER 13 - HB3 PRO 37 far 0 81 0 - 8.0-9.0 HA3 GLY 48 - HB VAL 26 far 0 65 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (2.19, 2.19, 31.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 26 + HB VAL 26 OK 100 100 - 100 HB VAL 49 + HB VAL 49 OK 79 79 - 100 HB3 PRO 37 + HB3 PRO 37 OK 62 62 - 100 Peak 2250 from cnoeabs.peaks (0.63, 2.19, 31.17 ppm; 2.93 A): 2 out of 12 assignments used, quality = 1.00: * QG2 VAL 26 + HB VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 26 + HB VAL 26 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HB VAL 26 poor 15 60 35 73 4.0-4.8 6398/95=12, ~8213=12...(19) QD1 LEU 45 - HB VAL 26 far 0 83 0 - 6.0-8.8 QD1 LEU 51 - HB VAL 49 far 0 82 0 - 6.3-7.7 QG1 VAL 26 - HB VAL 49 far 0 73 0 - 6.4-8.4 QG2 VAL 26 - HB VAL 49 far 0 82 0 - 7.0-8.3 QD1 LEU 51 - HB VAL 26 far 0 100 0 - 7.3-8.8 QD1 LEU 45 - HB VAL 49 far 0 61 0 - 7.5-9.6 QD1 LEU 21 - HB3 PRO 37 far 0 43 0 - 7.7-8.7 QD1 LEU 21 - HB VAL 49 far 0 43 0 - 7.9-8.8 QD1 LEU 45 - HB3 PRO 37 far 0 62 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (0.61, 2.19, 31.17 ppm; 2.93 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 26 + HB VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 26 + HB VAL 26 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 51 - HB VAL 49 far 0 77 0 - 6.3-7.7 QG1 VAL 26 - HB VAL 49 far 0 82 0 - 6.4-8.4 QG2 VAL 26 - HB VAL 49 far 0 73 0 - 7.0-8.3 QD1 LEU 51 - HB VAL 26 far 0 97 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (7.25, 0.63, 20.28 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 26 + QG2 VAL 26 OK 99 100 100 99 1.9-2.3 4.0=57, 93/5497=43...(25) HE ARG 57 - QG2 VAL 26 poor 19 93 20 - 4.2-6.4 QE PHE 40 - QG2 VAL 26 far 0 60 0 - 5.5-6.9 QE PHE 96 - QG2 VAL 26 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2253 from cnoeabs.peaks (4.22, 0.63, 20.28 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 26 + QG2 VAL 26 OK 100 100 100 100 3.2-3.2 3.2=100 HA ILE 22 + QG2 VAL 26 OK 90 100 100 91 3.7-4.4 6423/5497=42...(13) HA THR 17 - QG2 VAL 26 far 0 93 0 - 6.6-7.6 HA CYS 52 - QG2 VAL 26 far 0 100 0 - 6.9-7.8 HA3 GLY 48 - QG2 VAL 26 far 0 65 0 - 7.8-10.3 HB THR 19 - QG2 VAL 26 far 0 63 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (2.19, 0.63, 20.28 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + QG2 VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 49 - QG2 VAL 26 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (0.63, 0.63, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 26 + QG2 VAL 26 OK 100 100 - 100 Peak 2256 from cnoeabs.peaks (0.61, 0.63, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 26 + QG2 VAL 26 OK 95 95 - 100 Reference assignment not found: QG1 VAL 26 - QG2 VAL 26 Peak 2257 from cnoeabs.peaks (7.25, 0.61, 21.38 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.1-3.2 4.0=80, 2252/2.1=78...(21) HE ARG 57 + QG1 VAL 26 OK 79 93 90 94 1.8-6.1 3.5/8220=37, 2.9/7042=31...(19) QE PHE 40 - QG1 VAL 26 far 0 60 0 - 8.0-9.1 QE PHE 96 - QG1 VAL 26 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (4.22, 0.61, 21.38 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.1-2.5 3.2=100 HA ILE 22 - QG1 VAL 26 far 0 100 0 - 5.3-6.3 HA CYS 52 - QG1 VAL 26 far 0 100 0 - 5.8-6.7 HA3 GLY 48 - QG1 VAL 26 far 0 65 0 - 8.1-10.3 HA THR 17 - QG1 VAL 26 far 0 93 0 - 8.4-9.7 HA VAL 66 - QG1 VAL 26 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.19, 0.61, 21.38 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 49 - QG1 VAL 26 far 0 99 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (0.63, 0.61, 21.38 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 26 + QG1 VAL 26 OK 95 95 - 100 Reference assignment not found: QG2 VAL 26 - QG1 VAL 26 Peak 2261 from cnoeabs.peaks (0.61, 0.61, 21.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 26 + QG1 VAL 26 OK 100 100 - 100 Peak 2262 from cnoeabs.peaks (6.76, 4.54, 52.61 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + HA LEU 27 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.54, 4.54, 52.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 27 + HA LEU 27 OK 100 100 - 100 Peak 2264 from cnoeabs.peaks (1.40, 4.54, 52.61 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HA LEU 27 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 51 - HA LEU 27 far 0 76 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (1.01, 4.54, 52.61 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 27 + HA LEU 27 OK 100 100 100 100 2.4-2.9 3.0=100 QG1 VAL 18 - HA LEU 27 far 0 78 0 - 5.5-7.2 QD2 LEU 101 - HA LEU 27 far 0 71 0 - 9.5-11.4 QD1 LEU 101 - HA LEU 27 far 0 81 0 - 9.6-11.2 QD1 LEU 58 - HA LEU 27 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (1.65, 4.54, 52.61 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HA LEU 27 OK 100 100 100 100 2.4-3.6 4.3=98, 2.1/2291=75...(13) HB3 LEU 41 - HA LEU 27 far 0 100 0 - 7.9-11.8 HG LEU 51 - HA LEU 27 far 0 87 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (0.93, 4.54, 52.61 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 27 + HA LEU 27 OK 99 100 100 99 2.2-3.8 4.0=50, 2.1/2291=50...(20) * QD1 LEU 27 + HA LEU 27 OK 99 100 100 99 1.9-2.5 2291=72, 2.1/2266=40...(17) QG2 ILE 22 - HA LEU 27 far 0 100 0 - 4.8-6.6 QD1 LEU 41 - HA LEU 27 far 0 99 0 - 6.1-10.3 QG2 VAL 49 - HA LEU 27 far 0 99 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (0.92, 4.54, 52.61 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HA LEU 27 OK 99 100 100 99 2.2-3.8 4.0=50, 2.1/2291=50...(20) QD1 LEU 27 + HA LEU 27 OK 99 100 100 99 1.9-2.5 2291=72, 2.1/2266=40...(17) QG2 ILE 22 - HA LEU 27 far 0 100 0 - 4.8-6.6 QD1 LEU 41 - HA LEU 27 far 0 98 0 - 6.1-10.3 QG2 VAL 49 - HA LEU 27 far 0 100 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (6.76, 1.40, 47.11 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.2-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2270 from cnoeabs.peaks (4.54, 1.40, 47.11 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.8-3.0 3.0=100 HB THR 23 - HB2 LEU 27 far 0 81 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (1.40, 1.40, 47.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 27 + HB2 LEU 27 OK 100 100 - 100 Peak 2272 from cnoeabs.peaks (1.01, 1.40, 47.11 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 27 + HB2 LEU 27 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 18 + HB2 LEU 27 OK 32 78 60 68 3.6-5.5 2300/3.1=18...(11) QD1 LEU 58 - HB2 LEU 27 far 0 100 0 - 8.6-12.2 QD2 LEU 58 - HB2 LEU 27 far 0 95 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (1.65, 1.40, 47.11 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 - HB2 LEU 27 far 0 100 0 - 6.5-10.5 HG LEU 51 - HB2 LEU 27 far 0 87 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (0.93, 1.40, 47.11 ppm; 3.42 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.2-2.5 3.1=100 QG2 ILE 22 + HB2 LEU 27 OK 99 100 100 99 3.6-4.8 2159/8482=36...(27) QD1 LEU 41 - HB2 LEU 27 far 5 99 5 - 4.9-8.7 QG2 VAL 49 - HB2 LEU 27 far 0 99 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (0.92, 1.40, 47.11 ppm; 3.42 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.5-3.2 3.1=100 QG2 ILE 22 + HB2 LEU 27 OK 99 100 100 99 3.6-4.8 2159/8482=36...(27) QD1 LEU 41 - HB2 LEU 27 far 5 98 5 - 4.9-8.7 QG2 VAL 49 - HB2 LEU 27 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (6.76, 1.01, 47.11 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-3.4 4.0=100 HZ PHE 107 - HB3 LEU 27 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (4.54, 1.01, 47.11 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.4-2.9 3.0=100 HB THR 23 - HB3 LEU 27 far 0 81 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (1.40, 1.01, 47.11 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 51 - HB3 LEU 27 far 0 76 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.01, 1.01, 47.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 27 + HB3 LEU 27 OK 100 100 - 100 Peak 2280 from cnoeabs.peaks (1.65, 1.01, 47.11 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 41 - HB3 LEU 27 far 0 100 0 - 6.3-10.8 HG LEU 51 - HB3 LEU 27 far 0 87 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (0.93, 1.01, 47.11 ppm; 3.40 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 ILE 22 + HB3 LEU 27 OK 34 100 35 98 2.8-5.8 2159/8481=32...(27) QD1 LEU 41 - HB3 LEU 27 far 0 99 0 - 5.1-8.8 QG2 VAL 49 - HB3 LEU 27 far 0 99 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (0.92, 1.01, 47.11 ppm; 3.40 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 ILE 22 + HB3 LEU 27 OK 34 100 35 98 2.8-5.8 2159/8481=32...(27) QD1 LEU 41 - HB3 LEU 27 far 0 98 0 - 5.1-8.8 QG2 VAL 49 - HB3 LEU 27 far 0 100 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (6.76, 1.65, 26.55 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + HG LEU 27 OK 100 100 100 100 4.5-4.8 878=100, 876/3.0=87...(14) HZ PHE 107 - HG LEU 27 far 0 100 0 - 8.4-10.9 Violated in 9 structures by 0.02 A. Peak 2284 from cnoeabs.peaks (4.54, 1.65, 26.55 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + HG LEU 27 OK 100 100 100 100 2.4-3.6 4.3=100 HB THR 23 - HG LEU 27 far 0 81 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (1.40, 1.65, 26.55 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 51 - HG LEU 27 far 0 76 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.01, 1.65, 26.55 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 27 + HG LEU 27 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 18 + HG LEU 27 OK 66 78 100 84 3.3-5.3 2300/2.1=30...(12) QD1 LEU 101 - HG LEU 27 far 0 81 0 - 8.9-10.3 QD2 LEU 101 - HG LEU 27 far 0 71 0 - 9.2-11.0 QD1 LEU 58 - HG LEU 27 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (1.65, 1.65, 26.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 27 + HG LEU 27 OK 100 100 - 100 Peak 2288 from cnoeabs.peaks (0.93, 1.65, 26.55 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HG LEU 27 poor 9 99 25 38 3.5-8.4 ~6524=8, ~2804=7...(11) QG2 ILE 22 - HG LEU 27 far 0 100 0 - 4.5-6.3 QG2 VAL 49 - HG LEU 27 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (0.92, 1.65, 26.55 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HG LEU 27 poor 9 98 25 38 3.5-8.4 ~6524=8, ~2804=7...(11) QG2 ILE 22 - HG LEU 27 far 0 100 0 - 4.5-6.3 QG2 VAL 49 - HG LEU 27 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2290 from cnoeabs.peaks (6.76, 0.93, 24.23 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 27 + QD1 LEU 27 OK 100 100 100 100 3.1-4.3 4.4=62, 876/3.1=61...(19) HZ PHE 107 + QD1 LEU 41 OK 69 70 100 100 1.9-4.4 4774/2.1=71, 4778/2.1=58...(31) HE21 GLN 42 - QD1 LEU 41 far 0 67 0 - 6.2-9.4 H LEU 27 - QD1 LEU 41 far 0 70 0 - 6.8-10.7 HZ PHE 107 - QD1 LEU 27 far 0 100 0 - 7.0-8.7 HE21 GLN 42 - QD1 LEU 27 far 0 99 0 - 7.8-10.9 Violated in 1 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (4.54, 0.93, 24.23 ppm; 3.35 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 27 + QD1 LEU 27 OK 99 100 100 99 1.9-2.5 4.0=57, 2266/2.1=44...(18) HB THR 121 + QD1 LEU 117 OK 21 37 65 88 4.1-5.5 2.1/8084=60, ~8014=29...(9) HA LEU 91 - QD1 LEU 117 far 0 29 0 - 5.1-6.5 HA LEU 27 - QD1 LEU 41 far 0 70 0 - 6.1-10.3 HA THR 95 - QD1 LEU 117 far 0 54 0 - 6.4-8.7 HB THR 23 - QD1 LEU 27 far 0 81 0 - 8.7-10.4 HB THR 23 - QD1 LEU 41 far 0 49 0 - 9.2-12.6 HA GLU 82 - QD1 LEU 117 far 0 58 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (1.40, 0.93, 24.23 ppm; 3.39 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 27 + QD1 LEU 27 OK 100 100 100 100 2.5-3.2 3.1=100 QG2 THR 121 + QD1 LEU 117 OK 42 45 100 95 1.8-3.0 8084=64, 8014/2.1=38...(15) HG LEU 59 + QD1 LEU 117 OK 23 61 85 44 3.6-5.8 ~7084=16, ~8554=8...(12) HB3 LEU 93 - QD1 LEU 117 far 5 53 10 - 4.9-7.2 HB2 LEU 27 - QD1 LEU 41 far 0 70 0 - 4.9-8.7 HB2 LEU 111 - QD1 LEU 41 far 0 67 0 - 5.2-8.2 HB VAL 110 - QD1 LEU 41 far 0 70 0 - 5.4-7.6 QB ALA 122 - QD1 LEU 117 far 0 50 0 - 5.9-7.4 HB2 LEU 51 - QD1 LEU 27 far 0 76 0 - 6.3-9.0 HB2 LEU 51 - QD1 LEU 117 far 0 40 0 - 6.6-9.5 HB2 LEU 51 - QD1 LEU 41 far 0 46 0 - 8.2-11.9 HG2 LYS 31 - QD1 LEU 27 far 0 68 0 - 9.1-13.2 QG2 THR 121 - QD1 LEU 41 far 0 51 0 - 9.2-11.9 HB VAL 110 - QD1 LEU 27 far 0 100 0 - 9.2-11.5 QG2 THR 121 - QD1 LEU 27 far 0 83 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (1.01, 0.93, 24.23 ppm; 2.70 A): 4 out of 17 assignments used, quality = 0.98: * HB3 LEU 27 + QD1 LEU 27 OK 94 100 100 94 2.2-3.2 3.1=64, 2300/2.1=34...(17) QD1 LEU 58 + QD1 LEU 117 OK 38 61 95 67 1.8-4.2 7061/2.1=20...(12) QD2 LEU 58 + QD1 LEU 117 OK 29 54 95 57 1.9-5.1 6366=15, ~7061=12...(11) QG1 VAL 18 + QD1 LEU 41 OK 26 48 60 91 2.4-5.3 2.1/8267=24, ~8266=23...(20) QG1 VAL 18 - QD1 LEU 27 poor 16 78 20 - 3.8-5.4 QG1 VAL 120 - QD1 LEU 117 far 6 38 15 - 4.0-4.9 HB3 LEU 27 - QD1 LEU 41 far 0 70 0 - 5.1-8.8 QD1 LEU 101 - QD1 LEU 41 far 0 49 0 - 5.5-6.8 QD2 LEU 101 - QD1 LEU 41 far 0 42 0 - 6.2-7.9 QD1 LEU 101 - QD1 LEU 27 far 0 81 0 - 6.2-8.1 QD2 LEU 101 - QD1 LEU 27 far 0 71 0 - 6.4-8.5 QD1 LEU 58 - QD1 LEU 27 far 0 100 0 - 7.5-11.4 QD2 LEU 58 - QD1 LEU 27 far 0 95 0 - 7.8-10.9 QD1 LEU 58 - QD1 LEU 41 far 0 69 0 - 8.1-11.3 QD2 LEU 101 - QD1 LEU 117 far 0 37 0 - 8.1-9.2 QD2 LEU 58 - QD1 LEU 41 far 0 61 0 - 9.0-12.1 QD1 LEU 101 - QD1 LEU 117 far 0 43 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2294 from cnoeabs.peaks (1.65, 0.93, 24.23 ppm; 2.91 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 27 + QD1 LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 41 + QD1 LEU 41 OK 66 69 100 96 1.9-3.2 3.1=80, 945/4.3=18...(16) HG LEU 27 - QD1 LEU 41 poor 17 70 25 - 3.5-8.4 HB2 LEU 59 - QD1 LEU 117 poor 5 32 70 21 3.6-5.5 ~7084=8, 3.0/2292=5...(6) HB3 GLN 42 - QD1 LEU 41 far 3 57 5 - 4.3-6.9 HB3 LEU 41 - QD1 LEU 27 far 0 100 0 - 4.7-8.0 HG LEU 51 - QD1 LEU 27 far 0 87 0 - 5.5-7.8 HB ILE 34 - QD1 LEU 41 far 0 69 0 - 5.5-8.5 HG LEU 51 - QD1 LEU 41 far 0 54 0 - 6.4-9.7 HB3 GLN 42 - QD1 LEU 27 far 0 90 0 - 7.8-9.6 HG LEU 51 - QD1 LEU 117 far 0 47 0 - 8.1-9.8 HB ILE 34 - QD1 LEU 27 far 0 100 0 - 8.5-11.3 HG3 ARG 85 - QD1 LEU 117 far 0 60 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (0.93, 0.93, 24.23 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 27 + QD1 LEU 27 OK 100 100 - 100 QD1 LEU 41 + QD1 LEU 41 OK 68 68 - 100 QD1 LEU 117 + QD1 LEU 117 OK 49 49 - 100 Peak 2296 from cnoeabs.peaks (0.92, 0.93, 24.23 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 27 + QD1 LEU 27 OK 100 100 - 100 QD1 LEU 41 + QD1 LEU 41 OK 66 66 - 100 QD1 LEU 117 + QD1 LEU 117 OK 53 53 - 100 Reference assignment not found: QD2 LEU 27 - QD1 LEU 27 Peak 2297 from cnoeabs.peaks (6.76, 0.92, 25.98 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.9-4.7 4.4=100 HZ PHE 107 - QD2 LEU 27 far 5 100 5 - 6.2-8.0 HE21 GLN 42 - QD2 LEU 27 far 0 99 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (4.54, 0.92, 25.98 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.2-3.8 4.0=100 HB THR 23 - QD2 LEU 27 far 0 81 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.40, 0.92, 25.98 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.2-2.5 3.1=100 HB2 LEU 51 - QD2 LEU 27 far 0 76 0 - 6.7-9.4 QG2 THR 121 - QD2 LEU 27 far 0 83 0 - 8.8-12.0 HB VAL 110 - QD2 LEU 27 far 0 100 0 - 9.1-10.2 HG2 LYS 31 - QD2 LEU 27 far 0 68 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.01, 0.92, 25.98 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LEU 27 + QD2 LEU 27 OK 99 100 100 99 2.2-3.2 3.1=85, 2293/2.1=34...(20) QG1 VAL 18 + QD2 LEU 27 OK 52 78 80 83 1.7-5.2 6348/6534=21...(17) QD1 LEU 101 - QD2 LEU 27 far 0 81 0 - 6.5-7.8 QD2 LEU 101 - QD2 LEU 27 far 0 71 0 - 6.8-8.4 QD1 LEU 58 - QD2 LEU 27 far 0 100 0 - 7.0-10.1 QD2 LEU 58 - QD2 LEU 27 far 0 95 0 - 7.9-11.0 Violated in 5 structures by 0.04 A. Peak 2301 from cnoeabs.peaks (1.65, 0.92, 25.98 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 41 - QD2 LEU 27 far 5 100 5 - 3.0-6.8 HG LEU 51 - QD2 LEU 27 far 0 87 0 - 6.1-7.7 HB3 GLN 42 - QD2 LEU 27 far 0 90 0 - 7.3-9.5 HB ILE 34 - QD2 LEU 27 far 0 100 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (0.93, 0.92, 25.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 27 + QD2 LEU 27 OK 100 100 - 100 Reference assignment not found: QD1 LEU 27 - QD2 LEU 27 Peak 2303 from cnoeabs.peaks (0.92, 0.92, 25.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 27 + QD2 LEU 27 OK 100 100 - 100 Peak 2304 from cnoeabs.peaks (8.50, 4.16, 55.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 31 - HA GLU 28 far 0 100 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 2305 from cnoeabs.peaks (4.16, 4.16, 55.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 2306 from cnoeabs.peaks (1.90, 4.16, 55.73 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=97, 883/3.0=50...(20) HB ILE 22 - HA GLU 28 far 0 100 0 - 5.3-8.2 HB2 LEU 21 - HA GLU 28 far 0 78 0 - 7.0-8.9 HB VAL 50 - HA GLU 28 far 0 85 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2307 from cnoeabs.peaks (1.87, 4.16, 55.73 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.3-2.9 3.0=100 HG12 ILE 22 - HA GLU 28 far 0 81 0 - 4.6-7.7 HB VAL 50 - HA GLU 28 far 0 92 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2308 from cnoeabs.peaks (2.23, 4.16, 55.73 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-4.0 4.0=60, 3.0/2306=59...(24) HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.7-3.8 4.0=60, 3.0/2306=59...(23) Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (2.23, 4.16, 55.73 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-4.0 4.0=60, 3.0/2306=59...(24) * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.7-3.8 4.0=60, 3.0/2306=59...(23) Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (8.50, 1.90, 30.21 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.6 883=100, 884/1.8=81...(15) H LYS 31 - HB2 GLU 28 far 0 100 0 - 7.4-9.4 Violated in 9 structures by 0.07 A. Peak 2311 from cnoeabs.peaks (4.16, 1.90, 30.21 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.90, 1.90, 30.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 2313 from cnoeabs.peaks (1.87, 1.90, 30.21 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 22 - HB2 GLU 28 far 0 81 0 - 5.2-8.5 HB VAL 50 - HB2 GLU 28 far 0 92 0 - 8.3-11.4 HB3 LYS 31 - HB2 GLU 28 far 0 92 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 2314 from cnoeabs.peaks (2.23, 1.90, 30.21 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB2 GLU 28 OK 99 100 100 99 2.3-3.0 3.0=91, 1.8/2330=38...(18) HG3 GLU 28 + HB2 GLU 28 OK 99 100 100 99 2.3-3.0 3.0=91, 1.8/2324=38...(17) Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.23, 1.90, 30.21 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 99 100 100 99 2.3-3.0 3.0=91, 1.8/2324=38...(17) HG2 GLU 28 + HB2 GLU 28 OK 99 100 100 99 2.3-3.0 3.0=91, 1.8/2330=38...(18) Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (8.50, 1.87, 30.21 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.1-3.8 884=100, 883/1.8=86...(11) H LYS 31 - HB3 GLU 28 far 0 100 0 - 7.4-10.0 Violated in 2 structures by 0.03 A. Peak 2317 from cnoeabs.peaks (4.16, 1.87, 30.21 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (1.90, 1.87, 30.21 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 21 - HB3 GLU 28 far 0 78 0 - 7.8-9.9 HB ILE 22 - HB3 GLU 28 far 0 100 0 - 7.8-10.0 HB VAL 50 - HB3 GLU 28 far 0 85 0 - 8.7-11.5 HB3 LYS 31 - HB3 GLU 28 far 0 85 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.87, 1.87, 30.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 2320 from cnoeabs.peaks (2.23, 1.87, 30.21 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (2.23, 1.87, 30.21 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (8.50, 2.23, 36.06 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 99 100 100 99 1.9-4.5 884/3.0=63, 883/3.0=62...(13) H GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.3-4.5 884/3.0=63, 883/3.0=62...(12) H LYS 31 - HG3 GLU 28 far 0 100 0 - 6.1-10.6 H LYS 31 - HG2 GLU 28 far 0 100 0 - 6.4-9.7 H LEU 84 - HG3 GLU 64 far 0 98 0 - 8.2-12.1 H PHE 40 - HG2 GLU 28 far 0 97 0 - 9.3-15.5 H LEU 84 - HG2 GLU 94 far 0 92 0 - 9.8-13.2 Violated in 15 structures by 0.14 A. Peak 2323 from cnoeabs.peaks (4.16, 2.23, 36.06 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.2-4.0 2306/3.0=53, 4.0=51...(23) HA GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.7-3.8 2306/3.0=53, 4.0=51...(23) HA ILE 63 + HG3 GLU 64 OK 41 78 65 81 3.6-6.2 3.6/1078=32, 7172/304=26...(10) HB2 SER 113 - HG2 GLU 94 far 5 92 5 - 4.5-10.5 HA PHE 83 - HG3 GLU 64 far 0 94 0 - 6.6-11.7 HA ARG 92 - HG2 GLU 94 far 0 53 0 - 8.4-10.3 HA SER 78 - HG3 GLU 64 far 0 94 0 - 8.7-11.7 HA PRO 37 - HG2 GLU 28 far 0 92 0 - 9.2-15.0 HA ASN 108 - HG2 GLU 94 far 0 81 0 - 9.4-13.9 HA PRO 37 - HG3 GLU 28 far 0 92 0 - 9.5-15.1 HA GLU 56 - HG3 GLU 64 far 0 93 0 - 9.6-12.5 Violated in 2 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.90, 2.23, 36.06 ppm; 2.57 A): 2 out of 15 assignments used, quality = 0.99: * HB2 GLU 28 + HG2 GLU 28 OK 90 100 100 90 2.3-3.0 3.0=62, 2315/1.8=26...(14) HB2 GLU 28 + HG3 GLU 28 OK 90 100 100 90 2.3-3.0 3.0=62, 2314/1.8=26...(13) HB ILE 22 - HG3 GLU 28 far 0 100 0 - 6.0-9.6 HB2 LEU 21 - HG2 GLU 28 far 0 78 0 - 7.0-11.2 HB ILE 22 - HG2 GLU 28 far 0 100 0 - 7.1-10.2 HB2 LEU 84 - HG2 GLU 94 far 0 93 0 - 7.3-11.9 HB2 LEU 21 - HG3 GLU 28 far 0 78 0 - 7.3-10.8 HB3 LYS 31 - HG3 GLU 28 far 0 85 0 - 8.4-12.8 HB VAL 50 - HG2 GLU 28 far 0 85 0 - 8.4-11.9 HB3 LYS 31 - HG2 GLU 28 far 0 85 0 - 8.6-11.9 HG LEU 55 - HG3 GLU 64 far 0 78 0 - 8.6-12.4 HB2 ARG 81 - HG3 GLU 64 far 0 98 0 - 8.7-11.9 HG LEU 84 - HG2 GLU 94 far 0 79 0 - 8.9-12.2 HB VAL 50 - HG3 GLU 28 far 0 85 0 - 9.7-12.2 HB2 ARG 92 - HG2 GLU 94 far 0 53 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (1.87, 2.23, 36.06 ppm; 2.72 A): 2 out of 12 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 95 100 100 95 2.3-3.0 3.0=74, 1.8/2314=29...(12) HB3 GLU 28 + HG3 GLU 28 OK 95 100 100 95 2.3-3.0 3.0=74, 1.8/2315=29...(12) HG12 ILE 22 - HG2 GLU 28 far 4 81 5 - 4.1-8.6 HG12 ILE 22 - HG3 GLU 28 far 4 80 5 - 3.2-9.2 HB3 LYS 109 - HG2 GLU 94 far 0 92 0 - 6.6-10.5 HB3 LYS 31 - HG3 GLU 28 far 0 92 0 - 8.4-12.8 HB VAL 50 - HG2 GLU 28 far 0 92 0 - 8.4-11.9 HB3 LYS 31 - HG2 GLU 28 far 0 92 0 - 8.6-11.9 HG LEU 55 - HG3 GLU 64 far 0 89 0 - 8.6-12.4 HG LEU 84 - HG2 GLU 94 far 0 76 0 - 8.9-12.2 HB VAL 50 - HG3 GLU 28 far 0 92 0 - 9.7-12.2 HB2 ARG 92 - HG2 GLU 94 far 0 91 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2326 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 96 96 - 100 HG2 GLU 94 + HG2 GLU 94 OK 89 89 - 100 Peak 2327 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 97 97 - 100 HG2 GLU 94 + HG2 GLU 94 OK 90 90 - 100 Reference assignment not found: HG3 GLU 28 - HG2 GLU 28 Peak 2328 from cnoeabs.peaks (8.50, 2.23, 36.06 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.3-4.5 884/3.0=63, 883/3.0=62...(12) H GLU 28 + HG2 GLU 28 OK 99 100 100 99 1.9-4.5 884/3.0=63, 883/3.0=62...(13) H LYS 31 - HG3 GLU 28 far 0 100 0 - 6.1-10.6 H LYS 31 - HG2 GLU 28 far 0 100 0 - 6.4-9.7 H LEU 84 - HG3 GLU 64 far 0 99 0 - 8.2-12.1 H PHE 40 - HG2 GLU 28 far 0 97 0 - 9.3-15.5 H LEU 84 - HG2 GLU 94 far 0 94 0 - 9.8-13.2 Violated in 15 structures by 0.14 A. Peak 2329 from cnoeabs.peaks (4.16, 2.23, 36.06 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: HA GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.2-4.0 2306/3.0=53, 4.0=51...(23) * HA GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.7-3.8 2306/3.0=53, 4.0=51...(23) HA ILE 63 + HG3 GLU 64 OK 42 80 65 81 3.6-6.2 3.6/3564=32, 7172/304=26...(10) HB2 SER 113 - HG2 GLU 94 far 5 93 5 - 4.5-10.5 HA PHE 83 - HG3 GLU 64 far 0 95 0 - 6.6-11.7 HA ARG 92 - HG2 GLU 94 far 0 55 0 - 8.4-10.3 HA SER 78 - HG3 GLU 64 far 0 95 0 - 8.7-11.7 HA PRO 37 - HG2 GLU 28 far 0 92 0 - 9.2-15.0 HA ASN 108 - HG2 GLU 94 far 0 83 0 - 9.4-13.9 HA PRO 37 - HG3 GLU 28 far 0 92 0 - 9.5-15.1 HA GLU 56 - HG3 GLU 64 far 0 94 0 - 9.6-12.5 Violated in 2 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.90, 2.23, 36.06 ppm; 2.57 A): 2 out of 15 assignments used, quality = 0.99: HB2 GLU 28 + HG2 GLU 28 OK 90 100 100 90 2.3-3.0 3.0=62, 2315/1.8=26...(14) * HB2 GLU 28 + HG3 GLU 28 OK 90 100 100 90 2.3-3.0 3.0=62, 2314/1.8=26...(13) HB ILE 22 - HG3 GLU 28 far 0 100 0 - 6.0-9.6 HB2 LEU 21 - HG2 GLU 28 far 0 78 0 - 7.0-11.2 HB ILE 22 - HG2 GLU 28 far 0 100 0 - 7.1-10.2 HB2 LEU 84 - HG2 GLU 94 far 0 94 0 - 7.3-11.9 HB2 LEU 21 - HG3 GLU 28 far 0 78 0 - 7.3-10.8 HB3 LYS 31 - HG3 GLU 28 far 0 85 0 - 8.4-12.8 HB VAL 50 - HG2 GLU 28 far 0 85 0 - 8.4-11.9 HB3 LYS 31 - HG2 GLU 28 far 0 85 0 - 8.6-11.9 HG LEU 55 - HG3 GLU 64 far 0 80 0 - 8.6-12.4 HB2 ARG 81 - HG3 GLU 64 far 0 98 0 - 8.7-11.9 HG LEU 84 - HG2 GLU 94 far 0 81 0 - 8.9-12.2 HB VAL 50 - HG3 GLU 28 far 0 85 0 - 9.7-12.2 HB2 ARG 92 - HG2 GLU 94 far 0 55 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.87, 2.23, 36.06 ppm; 2.72 A): 2 out of 12 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 95 100 100 95 2.3-3.0 3.0=74, 1.8/2315=29...(12) HB3 GLU 28 + HG2 GLU 28 OK 95 100 100 95 2.3-3.0 3.0=74, 1.8/2314=29...(12) HG12 ILE 22 - HG3 GLU 28 far 4 81 5 - 3.2-9.2 HG12 ILE 22 - HG2 GLU 28 far 4 80 5 - 4.1-8.6 HB3 LYS 109 - HG2 GLU 94 far 0 93 0 - 6.6-10.5 HB3 LYS 31 - HG3 GLU 28 far 0 92 0 - 8.4-12.8 HB VAL 50 - HG2 GLU 28 far 0 92 0 - 8.4-11.9 HB3 LYS 31 - HG2 GLU 28 far 0 92 0 - 8.6-11.9 HG LEU 55 - HG3 GLU 64 far 0 91 0 - 8.6-12.4 HG LEU 84 - HG2 GLU 94 far 0 77 0 - 8.9-12.2 HB VAL 50 - HG3 GLU 28 far 0 92 0 - 9.7-12.2 HB2 ARG 92 - HG2 GLU 94 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 97 97 - 100 HG2 GLU 94 + HG2 GLU 94 OK 90 90 - 100 Reference assignment not found: HG2 GLU 28 - HG3 GLU 28 Peak 2333 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 98 98 - 100 HG2 GLU 94 + HG2 GLU 94 OK 92 92 - 100 Peak 2334 from cnoeabs.peaks (8.61, 4.43, 56.13 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H SER 29 + HA SER 29 OK 100 100 100 100 2.3-2.9 2.9=100 H VAL 18 - HA SER 29 far 0 71 0 - 8.5-10.6 H ILE 34 - HA SER 29 far 0 73 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (4.43, 4.43, 56.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + HA SER 29 OK 100 100 - 100 Peak 2336 from cnoeabs.peaks (3.81, 4.43, 56.13 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 29 + HA SER 29 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 SER 29 + HA SER 29 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2337 from cnoeabs.peaks (3.81, 4.43, 56.13 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 29 + HA SER 29 OK 100 100 100 100 2.2-2.9 3.0=100 * HB3 SER 29 + HA SER 29 OK 100 100 100 100 2.8-2.9 3.0=100 HA THR 19 - HA SER 29 far 0 57 0 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (8.61, 3.81, 63.22 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.97: H SER 29 + HB3 SER 29 OK 88 100 100 88 2.5-3.2 889=54, 106/6579=39...(8) * H SER 29 + HB2 SER 29 OK 76 100 100 76 3.3-4.1 889=46, 890/1.8=37...(7) H VAL 18 - HB2 SER 29 far 0 71 0 - 9.5-13.3 H ILE 34 - HB2 SER 29 far 0 73 0 - 9.7-12.3 Violated in 8 structures by 0.05 A. Peak 2339 from cnoeabs.peaks (4.43, 3.81, 63.22 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 29 + HB2 SER 29 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 29 + HB3 SER 29 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 32 - HB2 SER 29 far 0 97 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 Peak 2341 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Reference assignment not found: HB3 SER 29 - HB2 SER 29 Peak 2342 from cnoeabs.peaks (8.61, 3.81, 63.22 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.97: * H SER 29 + HB3 SER 29 OK 88 100 100 88 2.5-3.2 890=54, 106/6579=39...(8) H SER 29 + HB2 SER 29 OK 76 100 100 76 3.3-4.1 889=46, 890/1.8=37...(7) H VAL 18 - HB2 SER 29 far 0 71 0 - 9.5-13.3 H ILE 34 - HB2 SER 29 far 0 73 0 - 9.7-12.3 Violated in 8 structures by 0.05 A. Peak 2343 from cnoeabs.peaks (4.43, 3.81, 63.22 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: HA SER 29 + HB2 SER 29 OK 100 100 100 100 2.2-2.9 3.0=100 * HA SER 29 + HB3 SER 29 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 32 - HB2 SER 29 far 0 97 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Reference assignment not found: HB2 SER 29 - HB3 SER 29 Peak 2345 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Peak 2346 from cnoeabs.peaks (4.50, 3.77, 50.49 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.6-4.1 3.6=100 HB THR 23 - HD2 PRO 30 far 0 95 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (2.13, 3.77, 50.49 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLU 15 - HD2 PRO 30 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (1.95, 3.77, 50.49 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LEU 21 - HD2 PRO 30 far 0 81 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 2349 from cnoeabs.peaks (1.61, 3.77, 50.49 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HD2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 LYS 32 - HD2 PRO 30 far 0 100 0 - 5.6-11.4 HD2 LYS 31 - HD2 PRO 30 far 0 99 0 - 6.3-9.9 HD3 LYS 32 - HD2 PRO 30 far 0 100 0 - 6.7-12.0 HD3 LYS 31 - HD2 PRO 30 far 0 99 0 - 6.8-9.6 HB3 LYS 32 - HD2 PRO 30 far 0 68 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (1.76, 3.77, 50.49 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 32 - HD2 PRO 30 far 0 76 0 - 7.0-9.6 HB2 PRO 37 - HD2 PRO 30 far 0 76 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (3.77, 3.77, 50.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HD2 PRO 30 OK 100 100 - 100 Peak 2352 from cnoeabs.peaks (3.69, 3.77, 50.49 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.13, 3.69, 50.49 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLU 15 - HD3 PRO 30 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (1.95, 3.69, 50.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HD3 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LEU 21 - HD3 PRO 30 far 0 81 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (1.61, 3.69, 50.49 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 LYS 32 - HD3 PRO 30 far 0 100 0 - 5.4-11.4 HD2 LYS 31 - HD3 PRO 30 far 0 99 0 - 6.1-10.4 HD3 LYS 32 - HD3 PRO 30 far 0 100 0 - 6.6-12.2 HD3 LYS 31 - HD3 PRO 30 far 0 99 0 - 6.7-9.9 HB3 LYS 32 - HD3 PRO 30 far 0 68 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 2357 from cnoeabs.peaks (1.76, 3.69, 50.49 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HD3 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 32 - HD3 PRO 30 far 0 76 0 - 7.3-9.8 HB2 PRO 37 - HD3 PRO 30 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (3.77, 3.69, 50.49 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (3.69, 3.69, 50.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HD3 PRO 30 OK 100 100 - 100 Peak 2360 from cnoeabs.peaks (4.50, 4.50, 62.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 30 + HA PRO 30 OK 100 100 - 100 Peak 2361 from cnoeabs.peaks (2.13, 4.50, 62.52 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + HA PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (1.95, 4.50, 62.52 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HA PRO 30 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LEU 21 - HA PRO 30 far 0 81 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (1.61, 4.50, 62.52 ppm; 4.18 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HA PRO 30 OK 100 100 100 100 3.9-3.9 3.8=100 HD3 LYS 31 + HA PRO 30 OK 28 99 45 62 3.2-6.9 6.0/111=31, ~2370=10...(11) HD2 LYS 31 + HA PRO 30 OK 28 99 45 62 2.5-7.3 6.0/111=31, 2370/2.3=14...(10) HD2 LYS 32 - HA PRO 30 far 10 100 10 - 3.9-9.2 HD3 LYS 32 - HA PRO 30 far 5 100 5 - 5.3-9.8 HB3 LYS 32 - HA PRO 30 far 0 68 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (1.76, 4.50, 62.52 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.94: * HG3 PRO 30 + HA PRO 30 OK 94 100 100 94 4.0-4.0 3.8=91, 115/111=32, 5705/6581=10 HB2 LYS 32 - HA PRO 30 far 0 76 0 - 6.0-7.8 Violated in 20 structures by 0.30 A. Peak 2365 from cnoeabs.peaks (3.77, 4.50, 62.52 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HA PRO 30 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (4.50, 2.13, 31.87 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 30 + HB2 PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (2.13, 2.13, 31.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + HB2 PRO 30 OK 100 100 - 100 Peak 2369 from cnoeabs.peaks (1.95, 2.13, 31.87 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 21 - HB2 PRO 30 far 0 81 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (1.61, 2.13, 31.87 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HB2 PRO 30 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 LYS 31 + HB2 PRO 30 OK 24 99 45 55 4.0-9.0 2456/5.0=15, 2455/3.9=15...(11) HD2 LYS 32 - HB2 PRO 30 far 15 100 15 - 2.7-8.8 HD3 LYS 31 - HB2 PRO 30 poor 14 99 25 56 4.3-8.6 2456/5.0=15, 2455/3.9=15...(12) HD3 LYS 32 - HB2 PRO 30 far 10 100 10 - 4.2-9.7 HB3 LYS 32 - HB2 PRO 30 far 0 68 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (1.76, 2.13, 31.87 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LYS 32 - HB2 PRO 30 far 0 76 0 - 5.2-7.4 HB2 PRO 37 - HB2 PRO 30 far 0 76 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2372 from cnoeabs.peaks (3.77, 2.13, 31.87 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HB2 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2373 from cnoeabs.peaks (3.69, 2.13, 31.87 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (4.50, 1.95, 31.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.7-2.7 2.3=100 HA ARG 71 + HB2 ARG 71 OK 31 31 100 100 2.3-3.0 3.0=100 HA PRO 70 - HB2 ARG 71 poor 11 31 35 - 4.4-6.0 HA LEU 91 - HB3 LYS 119 far 0 87 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (2.13, 1.95, 31.87 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 115 - HB3 LYS 119 far 0 88 0 - 6.7-7.6 HG2 GLU 69 - HB2 ARG 71 far 0 35 0 - 7.3-9.9 HB3 GLU 15 - HB3 PRO 30 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (1.95, 1.95, 31.87 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 30 + HB3 PRO 30 OK 100 100 - 100 HB3 LYS 119 + HB3 LYS 119 OK 87 87 - 100 HB2 ARG 71 + HB2 ARG 71 OK 22 22 - 100 Peak 2377 from cnoeabs.peaks (1.61, 1.95, 31.87 ppm; 3.43 A): 5 out of 10 assignments used, quality = 1.00: * HG2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 LYS 119 + HB3 LYS 119 OK 75 75 100 100 2.4-4.0 3.7=80, 5254/2.9=30...(37) HD2 LYS 119 + HB3 LYS 119 OK 73 73 100 100 2.2-4.0 3.7=80, 5254/2.9=30...(37) HD2 LYS 31 + HB3 PRO 30 OK 20 99 40 51 3.7-8.0 2446/5.0=12, 2455/3.9=12...(8) HD3 LYS 31 + HB3 PRO 30 OK 20 99 40 51 3.7-7.8 2446/5.0=12, 2455/3.9=12...(8) HD2 LYS 32 - HB3 PRO 30 poor 20 100 20 - 2.0-7.5 HD3 LYS 32 - HB3 PRO 30 far 15 100 15 - 3.0-8.3 HB3 LYS 32 - HB3 PRO 30 far 3 68 5 - 4.3-6.0 HG LEU 126 - HB3 LYS 119 far 0 71 0 - 9.1-14.2 HB2 LEU 126 - HB3 LYS 119 far 0 82 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (1.76, 1.95, 31.87 ppm; 3.08 A): 3 out of 9 assignments used, quality = 1.00: * HG3 PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 ARG 71 + HB2 ARG 71 OK 39 39 100 100 2.4-3.0 3.0=100 HG2 ARG 71 + HB2 ARG 71 OK 29 29 100 100 2.2-3.0 3.0=100 HB2 LYS 32 - HB3 PRO 30 poor 14 76 40 46 3.9-5.9 4.0/6610=30, 3.0/8456=9...(5) HB2 GLU 75 - HB2 ARG 71 far 0 36 0 - 5.0-7.9 HB2 LEU 117 - HB3 LYS 119 far 0 83 0 - 7.7-8.9 HG LEU 117 - HB3 LYS 119 far 0 88 0 - 8.0-9.8 HB2 LEU 91 - HB3 LYS 119 far 0 47 0 - 9.1-10.1 HB2 PRO 37 - HB3 PRO 30 far 0 76 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (3.77, 1.95, 31.87 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 SER 72 - HB2 ARG 71 poor 12 37 95 33 3.8-6.0 3.9/336=28, 7286/3.0=7 HB2 SER 74 - HB2 ARG 71 far 0 33 0 - 6.6-10.6 HA GLU 73 - HB2 ARG 71 far 0 25 0 - 7.2-8.4 HB3 SER 74 - HB2 ARG 71 far 0 34 0 - 8.0-11.8 HB3 SER 13 - HB3 LYS 119 far 0 88 0 - 9.6-13.2 HB3 SER 35 - HB3 PRO 30 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (3.69, 1.95, 31.87 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HB3 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2381 from cnoeabs.peaks (4.50, 1.61, 26.76 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 30 + HG2 PRO 30 OK 100 100 100 100 3.9-3.9 3.8=100 HA LEU 101 - HB3 GLN 42 poor 15 42 55 64 3.6-7.4 4648=24, 4673/4676=23...(7) HA LEU 91 - HG LEU 126 far 0 71 0 - 8.2-13.7 HB THR 23 - HG2 PRO 30 far 0 95 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (2.13, 1.61, 26.76 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 30 + HG2 PRO 30 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 GLU 15 - HG2 PRO 30 far 0 100 0 - 8.6-11.1 HG12 ILE 80 - HB3 GLN 42 far 0 24 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.95, 1.61, 26.76 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 58 - HG LEU 126 poor 12 60 20 - 4.3-15.4 HB2 GLU 38 - HB3 GLN 42 far 2 44 5 - 4.9-8.1 HG LEU 45 - HB3 GLN 42 far 0 27 0 - 5.8-8.8 HB2 LEU 21 - HG2 PRO 30 far 0 81 0 - 8.6-11.5 HB3 LYS 119 - HG LEU 126 far 0 71 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.61, 1.61, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 30 + HG2 PRO 30 OK 100 100 - 100 HG LEU 126 + HG LEU 126 OK 56 56 - 100 HB3 GLN 42 + HB3 GLN 42 OK 28 28 - 100 Peak 2385 from cnoeabs.peaks (1.76, 1.61, 26.76 ppm; 2.66 A): 2 out of 11 assignments used, quality = 1.00: * HG3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 42 + HB3 GLN 42 OK 40 45 100 90 2.2-2.8 3.0=69, 2844/3.0=21...(11) HB2 LEU 45 - HB3 GLN 42 far 0 42 0 - 4.5-5.9 HB2 LYS 32 - HG2 PRO 30 far 0 76 0 - 4.7-7.3 HB3 LYS 46 - HB3 GLN 42 far 0 40 0 - 4.9-8.4 HG LEU 117 - HG LEU 126 far 0 71 0 - 6.7-15.0 HB2 PRO 37 - HB3 GLN 42 far 0 28 0 - 7.9-10.3 HB2 LEU 117 - HG LEU 126 far 0 66 0 - 8.6-15.9 HB2 PRO 37 - HG2 PRO 30 far 0 76 0 - 9.3-10.5 HB3 GLU 56 - HG LEU 126 far 0 36 0 - 9.6-21.9 HB2 LEU 91 - HG LEU 126 far 0 36 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (3.77, 1.61, 26.76 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 38 - HB3 GLN 42 poor 15 43 35 - 4.3-6.9 HA LEU 54 - HG LEU 126 far 0 54 0 - 8.8-20.0 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (3.69, 1.61, 26.76 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 104 - HB3 GLN 42 poor 5 27 20 - 4.0-6.7 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (4.50, 1.76, 26.76 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.95: * HA PRO 30 + HG3 PRO 30 OK 79 100 100 79 4.0-4.0 2364=70, 111/115=25, 6581/903=5 HA ARG 71 + HG3 ARG 71 OK 57 57 100 100 2.2-4.2 4.0=59, 3844/3.0=38...(31) HA ARG 71 + HG2 ARG 71 OK 42 43 100 100 3.1-4.2 4.0=59, 3844/3.0=38...(31) HA PRO 70 - HG3 ARG 71 poor 12 57 40 52 3.3-5.6 3.5/1111=14, 3855/3.0=11...(7) HA PRO 70 - HG2 ARG 71 poor 11 43 50 50 3.6-6.0 3.5/1110=12, 3855/3.0=11...(7) HA LEU 91 - HG LEU 117 far 0 69 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (2.13, 1.76, 26.76 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 69 - HG2 ARG 71 far 2 49 5 - 4.8-9.2 HG2 GLU 69 - HG3 ARG 71 far 0 65 0 - 5.6-9.7 HB VAL 115 - HG LEU 117 far 0 69 0 - 8.1-9.1 HB3 GLU 15 - HG3 PRO 30 far 0 100 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (1.95, 1.76, 26.76 ppm; 2.75 A): 3 out of 10 assignments used, quality = 1.00: * HB3 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 ARG 71 + HG3 ARG 71 OK 41 43 100 97 2.4-3.0 3.0=81, 3849/1.8=17...(25) HB2 ARG 71 + HG2 ARG 71 OK 30 31 100 97 2.2-3.0 3.0=81, 3851/1.8=16...(25) HG LEU 58 - HG LEU 117 poor 14 58 60 39 2.5-5.0 2.1/7061=22, ~6366=6...(6) HB3 GLU 69 - HG3 ARG 71 far 0 72 0 - 4.5-8.3 HB3 GLU 69 - HG2 ARG 71 far 0 55 0 - 4.7-8.2 HB2 LEU 21 - HG3 PRO 30 far 0 81 0 - 7.7-11.1 HB3 LYS 119 - HG LEU 117 far 0 69 0 - 8.0-9.8 HG LEU 45 - HG LEU 117 far 0 44 0 - 8.3-12.9 HB2 LEU 21 - HG LEU 117 far 0 49 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.61, 1.76, 26.76 ppm; 2.76 A): 1 out of 13 assignments used, quality = 1.00: * HG2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 32 - HG3 PRO 30 far 15 100 15 - 3.4-9.8 HD3 LYS 32 - HG3 PRO 30 far 0 100 0 - 4.7-10.7 HB2 LEU 59 - HG LEU 117 far 0 63 0 - 5.6-8.2 HB3 LYS 32 - HG3 PRO 30 far 0 68 0 - 5.8-8.1 HD2 LYS 31 - HG3 PRO 30 far 0 99 0 - 6.0-10.3 HD3 LYS 31 - HG3 PRO 30 far 0 99 0 - 6.3-9.6 HG LEU 126 - HG LEU 117 far 0 54 0 - 6.7-15.0 HB2 LEU 126 - HG LEU 117 far 0 63 0 - 7.5-16.3 HD2 LYS 119 - HG LEU 117 far 0 55 0 - 7.7-11.1 HD3 LYS 119 - HG LEU 117 far 0 57 0 - 7.9-11.4 HB3 LEU 126 - HG LEU 117 far 0 64 0 - 8.0-17.7 HG LEU 51 - HG LEU 117 far 0 49 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (1.76, 1.76, 26.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 30 + HG3 PRO 30 OK 100 100 - 100 HG3 ARG 71 + HG3 ARG 71 OK 71 71 - 100 HG LEU 117 + HG LEU 117 OK 69 69 - 100 HG2 ARG 71 + HG2 ARG 71 OK 40 40 - 100 Peak 2393 from cnoeabs.peaks (3.77, 1.76, 26.76 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: * HD2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 SER 72 - HG3 ARG 71 far 10 68 15 - 4.0-7.8 HB2 SER 72 - HG2 ARG 71 far 5 51 10 - 3.3-7.5 HA LEU 54 - HG LEU 117 far 0 52 0 - 5.6-7.7 HA CYS 87 - HG LEU 117 far 0 65 0 - 5.8-8.0 HB2 SER 74 - HG2 ARG 71 far 0 45 0 - 7.3-12.0 HA GLU 73 - HG2 ARG 71 far 0 36 0 - 7.4-10.1 HB3 SER 74 - HG2 ARG 71 far 0 46 0 - 8.3-12.2 HA GLU 73 - HG3 ARG 71 far 0 48 0 - 8.5-10.1 HB2 SER 74 - HG3 ARG 71 far 0 60 0 - 8.5-11.8 HB3 SER 74 - HG3 ARG 71 far 0 62 0 - 9.6-12.3 HB3 SER 35 - HG3 PRO 30 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (3.69, 1.76, 26.76 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 TRP 20 - HG LEU 117 far 0 58 0 - 8.0-10.5 HB2 TRP 20 - HG3 PRO 30 far 0 92 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (8.49, 4.08, 56.62 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HA LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 H GLY 2 - HA LYS 31 far 0 98 0 - 6.2-45.5 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (4.08, 4.08, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 Peak 2397 from cnoeabs.peaks (1.73, 4.08, 56.62 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HA LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (1.88, 4.08, 56.62 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 28 - HA LYS 31 far 0 85 0 - 8.6-10.8 HB3 GLU 28 - HA LYS 31 far 0 92 0 - 9.1-10.8 HB ILE 22 - HA LYS 31 far 0 73 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.37, 4.08, 56.62 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HG2 LYS 31 + HA LYS 31 OK 99 100 100 99 2.3-3.4 2426=79, 1.8/2400=65...(16) Violated in 1 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.46, 4.08, 56.62 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.3-3.7 2436=93, 1.8/2399=78...(16) Violated in 15 structures by 0.07 A. Peak 2401 from cnoeabs.peaks (1.62, 4.08, 56.62 ppm; 3.52 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 31 + HA LYS 31 OK 99 100 100 99 3.2-4.6 3.0/2399=58, 3.0/2400=54...(24) HD3 LYS 31 + HA LYS 31 OK 99 100 100 99 3.6-4.4 3.0/2399=58, 3.0/2400=54...(24) HG2 PRO 30 + HA LYS 31 OK 50 99 90 56 4.1-5.1 ~5516=22, 5515/2.9=20...(4) HD2 LYS 32 - HA LYS 31 far 0 97 0 - 5.1-7.9 HD3 LYS 32 - HA LYS 31 far 0 97 0 - 5.6-7.7 HB3 LYS 32 - HA LYS 31 far 0 87 0 - 6.4-6.5 HB ILE 34 - HA LYS 31 far 0 68 0 - 8.8-10.9 Violated in 1 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (1.62, 4.08, 56.62 ppm; 3.52 A): 3 out of 7 assignments used, quality = 1.00: HD2 LYS 31 + HA LYS 31 OK 99 100 100 99 3.2-4.6 3.0/2399=58, 3.0/2400=54...(24) * HD3 LYS 31 + HA LYS 31 OK 99 100 100 99 3.6-4.4 3.0/2399=58, 3.0/2400=54...(24) HG2 PRO 30 + HA LYS 31 OK 50 99 90 56 4.1-5.1 ~5516=22, 5515/2.9=20...(4) HD2 LYS 32 - HA LYS 31 far 0 97 0 - 5.1-7.9 HD3 LYS 32 - HA LYS 31 far 0 97 0 - 5.6-7.7 HB3 LYS 32 - HA LYS 31 far 0 87 0 - 6.4-6.5 HB ILE 34 - HA LYS 31 far 0 68 0 - 8.8-10.9 Violated in 1 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (8.49, 1.73, 31.56 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.4-3.7 4.0=100 H GLY 2 - HB2 LYS 31 far 0 98 0 - 6.6-47.5 H LEU 77 - HB3 ARG 71 far 0 94 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (4.08, 1.73, 31.56 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (1.73, 1.73, 31.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 HB3 ARG 71 + HB3 ARG 71 OK 99 99 - 100 Peak 2408 from cnoeabs.peaks (1.88, 1.73, 31.56 ppm; 2.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 73 - HB3 ARG 71 far 0 67 0 - 8.5-10.5 HB3 GLU 28 - HB2 LYS 31 far 0 92 0 - 8.6-12.1 HB2 GLU 28 - HB2 LYS 31 far 0 85 0 - 9.1-12.5 HG3 PRO 68 - HB3 ARG 71 far 0 91 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (1.37, 1.73, 31.56 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (1.46, 1.73, 31.56 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 75 - HB3 ARG 71 poor 19 94 20 - 4.4-7.9 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (1.62, 1.73, 31.56 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: HD3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.1-4.1 3.4=100 * HD2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.9-4.0 3.4=100 HD2 LYS 32 + HB2 LYS 31 OK 21 97 65 33 3.5-7.1 5.9/120=25, 114/893=5 HD3 LYS 32 - HB2 LYS 31 poor 19 97 55 36 3.9-7.3 5.9/120=25, ~5252=3...(6) HB3 LYS 32 - HB2 LYS 31 far 4 87 5 - 5.3-6.1 HG2 PRO 30 - HB2 LYS 31 far 0 99 0 - 5.5-6.9 HB ILE 34 - HB2 LYS 31 far 0 68 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.62, 1.73, 31.56 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.1-4.1 3.4=100 HD2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.9-4.0 3.4=100 HD2 LYS 32 + HB2 LYS 31 OK 21 97 65 33 3.5-7.1 5.9/120=25, 114/893=5 HD3 LYS 32 - HB2 LYS 31 poor 19 97 55 36 3.9-7.3 5.9/120=25, ~5252=3...(6) HB3 LYS 32 - HB2 LYS 31 far 4 87 5 - 5.3-6.1 HG2 PRO 30 - HB2 LYS 31 far 0 99 0 - 5.5-6.9 HB ILE 34 - HB2 LYS 31 far 0 68 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (2.97, 1.73, 31.56 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-5.4 4.6=100 HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.6-5.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (8.49, 1.88, 31.56 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.5-4.1 4.0=100 H GLY 2 - HB3 LYS 31 far 0 98 0 - 6.2-47.7 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (4.08, 1.88, 31.56 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (1.73, 1.88, 31.56 ppm; 2.55 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (1.88, 1.88, 31.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 Peak 2419 from cnoeabs.peaks (1.37, 1.88, 31.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (1.46, 1.88, 31.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.62, 1.88, 31.56 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-4.2 3.4=100 HD3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HD3 LYS 32 - HB3 LYS 31 far 14 97 15 - 3.9-8.2 HD2 LYS 32 - HB3 LYS 31 poor 12 97 35 35 3.9-8.2 5.9/121=19, 2411/1.8=5...(6) HB3 LYS 32 - HB3 LYS 31 far 0 87 0 - 5.4-7.0 HG2 PRO 30 - HB3 LYS 31 far 0 99 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (1.62, 1.88, 31.56 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-4.2 3.4=100 * HD3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HD3 LYS 32 - HB3 LYS 31 far 14 97 15 - 3.9-8.2 HD2 LYS 32 - HB3 LYS 31 poor 12 97 35 35 3.9-8.2 5.9/121=19, 2411/1.8=5...(6) HB3 LYS 32 - HB3 LYS 31 far 0 87 0 - 5.4-7.0 HG2 PRO 30 - HB3 LYS 31 far 0 99 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (2.97, 1.88, 31.56 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.0-4.9 4.6=100 * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.5-4.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (8.49, 1.37, 24.75 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.9-4.6 4.7=100 H GLY 2 - HG2 LYS 31 far 0 98 0 - 8.4-47.4 H GLU 28 - HG2 LYS 31 far 0 100 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (4.08, 1.37, 24.75 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.4 2399=100, 2400/1.8=74...(16) Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.73, 1.37, 24.75 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (1.88, 1.37, 24.75 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLU 28 - HG2 LYS 31 far 0 92 0 - 7.1-13.6 HB2 GLU 28 - HG2 LYS 31 far 0 85 0 - 7.2-12.0 HB ILE 22 - HG2 LYS 31 far 0 73 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (1.37, 1.37, 24.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 2430 from cnoeabs.peaks (1.46, 1.37, 24.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (1.62, 1.37, 24.75 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 32 - HG2 LYS 31 far 5 97 5 - 3.7-9.2 HD2 LYS 32 - HG2 LYS 31 far 0 97 0 - 4.7-8.8 HG2 PRO 30 - HG2 LYS 31 far 0 99 0 - 5.1-7.8 HB3 LYS 32 - HG2 LYS 31 far 0 87 0 - 6.0-8.2 HB ILE 34 - HG2 LYS 31 far 0 68 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (1.62, 1.37, 24.75 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 32 - HG2 LYS 31 far 5 97 5 - 3.7-9.2 HD2 LYS 32 - HG2 LYS 31 far 0 97 0 - 4.7-8.8 HG2 PRO 30 - HG2 LYS 31 far 0 99 0 - 5.1-7.8 HB3 LYS 32 - HG2 LYS 31 far 0 87 0 - 6.0-8.2 HB ILE 34 - HG2 LYS 31 far 0 68 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2433 from cnoeabs.peaks (2.97, 1.37, 24.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.2 3.8=100 * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.4-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (2.97, 1.37, 24.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.2 3.8=100 HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.4-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (8.49, 1.46, 24.75 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 31 + HG3 LYS 31 OK 100 100 100 100 3.0-4.5 896=100, 895/1.8=85...(16) H GLY 2 - HG3 LYS 31 far 0 98 0 - 8.5-48.3 H GLU 28 - HG3 LYS 31 far 0 100 0 - 9.0-13.8 H TYR 102 - HG2 LYS 109 far 0 55 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (4.08, 1.46, 24.75 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-3.7 2400=100, 2399/1.8=81...(16) HA VAL 120 - HG2 LYS 119 far 0 92 0 - 6.4-6.6 HA SER 112 - HG2 LYS 119 far 0 62 0 - 7.8-9.5 HA SER 112 - HG2 LYS 109 far 0 45 0 - 7.9-9.5 Violated in 9 structures by 0.01 A. Peak 2437 from cnoeabs.peaks (1.73, 1.46, 24.75 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (1.88, 1.46, 24.75 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 LYS 119 + HG2 LYS 119 OK 92 92 100 100 2.4-3.0 2.9=100 HB3 LYS 109 + HG2 LYS 109 OK 53 53 100 100 2.3-3.0 2.9=100 HB3 GLU 28 - HG3 LYS 31 far 0 92 0 - 6.7-12.7 HB2 GLU 28 - HG3 LYS 31 far 0 85 0 - 7.8-11.8 HB2 LEU 58 - HG2 LYS 119 far 0 83 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (1.37, 1.46, 24.75 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 - HG2 LYS 119 far 0 90 0 - 5.8-7.1 HB VAL 110 - HG2 LYS 109 far 0 46 0 - 6.1-7.3 HB2 LEU 111 - HG2 LYS 109 far 0 53 0 - 7.6-8.4 HB3 LEU 93 - HG2 LYS 119 far 0 84 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (1.46, 1.46, 24.75 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 HG2 LYS 119 + HG2 LYS 119 OK 91 91 - 100 HG2 LYS 109 + HG2 LYS 109 OK 57 57 - 100 Peak 2441 from cnoeabs.peaks (1.62, 1.46, 24.75 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: * HD2 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.2-3.0 3.0=91, 1.8/2460=32...(19) HD3 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.6-3.0 3.0=91, 1.8/2460=32...(19) HD3 LYS 119 + HG2 LYS 119 OK 61 62 100 99 2.3-3.0 3.0=89, 1.8/5254=35...(30) HD2 LYS 119 + HG2 LYS 119 OK 59 59 100 99 2.3-3.0 3.0=89, 1.8/5244=35...(30) HD3 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.2-9.0 HG2 PRO 30 - HG3 LYS 31 far 0 99 0 - 5.6-7.8 HD2 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.7-8.4 HB3 LYS 32 - HG3 LYS 31 far 0 87 0 - 6.9-8.1 HB3 GLN 42 - HG2 LYS 109 far 0 60 0 - 9.4-13.3 HB2 LEU 126 - HG2 LYS 119 far 0 73 0 - 9.9-13.3 HG LEU 101 - HG2 LYS 109 far 0 71 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (1.62, 1.46, 24.75 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.2-3.0 3.0=91, 1.8/2460=32...(19) * HD3 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.6-3.0 3.0=91, 1.8/2460=32...(19) HD3 LYS 119 + HG2 LYS 119 OK 61 62 100 99 2.3-3.0 3.0=89, 1.8/5254=35...(30) HD2 LYS 119 + HG2 LYS 119 OK 59 59 100 99 2.3-3.0 3.0=89, 1.8/5244=35...(30) HD3 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.2-9.0 HG2 PRO 30 - HG3 LYS 31 far 0 99 0 - 5.6-7.8 HD2 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.7-8.4 HB3 LYS 32 - HG3 LYS 31 far 0 87 0 - 6.9-8.1 HB3 GLN 42 - HG2 LYS 109 far 0 60 0 - 9.4-13.3 HB2 LEU 126 - HG2 LYS 119 far 0 73 0 - 9.9-13.3 HG LEU 101 - HG2 LYS 109 far 0 71 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (2.97, 1.46, 24.75 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.8 3.8=100 HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.5-3.6 3.8=100 HA VAL 110 - HG2 LYS 109 far 0 64 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (2.97, 1.46, 24.75 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.8 3.8=100 * HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.5-3.6 3.8=100 HA VAL 110 - HG2 LYS 109 far 0 64 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (8.49, 1.62, 28.48 ppm; 5.05 A): 2 out of 5 assignments used, quality = 1.00: H LYS 31 + HD3 LYS 31 OK 100 100 100 100 1.9-5.4 893/3.4=82, 896/3.0=81...(22) * H LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.1-5.7 893/3.4=82, 896/3.0=81...(22) H GLY 2 - HD3 LYS 31 far 0 98 0 - 8.7-49.2 H GLU 28 - HD2 LYS 31 far 0 100 0 - 8.8-14.5 H GLY 2 - HD2 LYS 31 far 0 98 0 - 9.1-49.6 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (4.08, 1.62, 28.48 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.2-4.6 2399/3.0=72, 2400/3.0=68...(24) HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.6-4.4 2399/3.0=72, 2400/3.0=68...(24) Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (1.73, 1.62, 28.48 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-4.1 3.4=100 * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.9-4.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (1.88, 1.62, 28.48 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HB2 GLU 28 - HD2 LYS 31 far 0 85 0 - 6.7-12.2 HB3 GLU 28 - HD2 LYS 31 far 0 92 0 - 7.3-13.2 HB2 GLU 28 - HD3 LYS 31 far 0 85 0 - 7.7-12.1 HB3 GLU 28 - HD3 LYS 31 far 0 92 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (1.37, 1.62, 28.48 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.46, 1.62, 28.48 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=98, 2441/1.8=21...(21) HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=98, 2441/1.8=21...(21) Violated in 0 structures by 0.00 A. Peak 2451 from cnoeabs.peaks (1.62, 1.62, 28.48 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 2452 from cnoeabs.peaks (1.62, 1.62, 28.48 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 2453 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 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 2454 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 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 2455 from cnoeabs.peaks (8.49, 1.62, 28.48 ppm; 5.05 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 31 + HD3 LYS 31 OK 100 100 100 100 1.9-5.4 893/3.4=82, 896/3.0=81...(22) H LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.1-5.7 893/3.4=82, 896/3.0=81...(22) H GLY 2 - HD3 LYS 31 far 0 98 0 - 8.7-49.2 H GLU 28 - HD2 LYS 31 far 0 100 0 - 8.8-14.5 H GLY 2 - HD2 LYS 31 far 0 98 0 - 9.1-49.6 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (4.08, 1.62, 28.48 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.2-4.6 2399/3.0=72, 2400/3.0=68...(24) * HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.6-4.4 2399/3.0=72, 2400/3.0=68...(24) Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (1.73, 1.62, 28.48 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-4.1 3.4=100 HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.9-4.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (1.88, 1.62, 28.48 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.0-4.2 3.4=100 * HB3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HB2 GLU 28 - HD2 LYS 31 far 0 85 0 - 6.7-12.2 HB3 GLU 28 - HD2 LYS 31 far 0 92 0 - 7.3-13.2 HB2 GLU 28 - HD3 LYS 31 far 0 85 0 - 7.7-12.1 HB3 GLU 28 - HD3 LYS 31 far 0 92 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (1.37, 1.62, 28.48 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2460 from cnoeabs.peaks (1.46, 1.62, 28.48 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=98, 2441/1.8=21...(21) * HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=98, 2441/1.8=21...(21) Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (1.62, 1.62, 28.48 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 2462 from cnoeabs.peaks (1.62, 1.62, 28.48 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 2463 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 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 2464 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 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 2466 from cnoeabs.peaks (4.08, 2.97, 42.01 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 4.6-5.9 2399/3.8=81, 2400/3.8=78...(19) * HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 4.9-5.9 2399/3.8=81, 2400/3.8=78...(19) Violated in 3 structures by 0.01 A. Peak 2467 from cnoeabs.peaks (1.73, 2.97, 42.01 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.5-5.4 4.6=98, 1.8/2478=45...(30) * HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.6-5.1 4.6=98, 1.8/2478=45...(30) Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (1.88, 2.97, 42.01 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.0-4.9 4.6=69, 2.9/2470=37...(30) HB3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.5-4.9 4.6=69, 2.9/2470=37...(30) HB3 GLU 28 - HE2 LYS 31 far 0 92 0 - 6.5-14.3 HB2 GLU 28 - HE3 LYS 31 far 0 85 0 - 6.8-13.4 HB3 GLU 28 - HE3 LYS 31 far 0 92 0 - 7.6-15.1 HB2 GLU 28 - HE2 LYS 31 far 0 85 0 - 8.1-12.7 Violated in 4 structures by 0.00 A. Peak 2469 from cnoeabs.peaks (1.37, 2.97, 42.01 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.3-4.2 3.8=78, 1.8/2470=37...(24) * HG2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.4-4.2 3.8=78, 1.8/2470=37...(24) Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (1.46, 2.97, 42.01 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.0-3.8 3.8=74, 1.8/2469=35...(18) HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.5-3.6 3.8=74, 1.8/2469=35...(18) Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) * HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.7-11.3 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.9 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 5.0-10.8 HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 5.0-12.2 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.1-11.0 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 7.2-11.0 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.5-9.8 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) * HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.7-11.3 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.9 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 5.0-10.8 HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 5.0-12.2 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.1-11.0 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 7.2-11.0 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.5-9.8 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Peak 2474 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 2475 from cnoeabs.peaks (8.49, 2.97, 42.01 ppm; 5.55 A): 2 out of 4 assignments used, quality = 1.00: H LYS 31 + HE2 LYS 31 OK 100 100 100 100 4.2-6.9 896/3.8=81, 895/3.8=79...(14) * H LYS 31 + HE3 LYS 31 OK 100 100 100 100 4.3-6.7 896/3.8=81, 895/3.8=79...(14) H GLU 28 - HE3 LYS 31 far 0 100 0 - 8.9-16.5 H GLU 28 - HE2 LYS 31 far 0 100 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.73, 2.97, 42.01 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.5-5.4 4.6=98, 1.8/2478=45...(30) HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.6-5.1 4.6=98, 1.8/2478=45...(30) Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (1.88, 2.97, 42.01 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.0-4.9 4.6=69, 2.9/2470=37...(30) * HB3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.5-4.9 4.6=69, 2.9/2470=37...(30) HB3 GLU 28 - HE2 LYS 31 far 0 92 0 - 6.5-14.3 HB2 GLU 28 - HE3 LYS 31 far 0 85 0 - 6.8-13.4 HB3 GLU 28 - HE3 LYS 31 far 0 92 0 - 7.6-15.1 HB2 GLU 28 - HE2 LYS 31 far 0 85 0 - 8.1-12.7 Violated in 4 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (1.37, 2.97, 42.01 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.3-4.2 3.8=78, 1.8/2470=37...(24) HG2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.4-4.2 3.8=78, 1.8/2470=37...(24) Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (1.46, 2.97, 42.01 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.0-3.8 3.8=74, 1.8/2469=35...(18) * HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.5-3.6 3.8=74, 1.8/2469=35...(18) Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.7-11.3 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.9 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 5.0-10.8 HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 5.0-12.2 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.1-11.0 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 7.2-11.0 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.5-9.8 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.2-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) * HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.7-11.3 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.9 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 5.0-10.8 HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 5.0-12.2 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.1-11.0 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 7.2-11.0 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.5-9.8 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 2484 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Peak 2485 from cnoeabs.peaks (7.41, 4.42, 54.38 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HA LYS 32 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (4.42, 4.42, 54.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 32 + HA LYS 32 OK 100 100 - 100 Peak 2487 from cnoeabs.peaks (1.79, 4.42, 54.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HA LYS 32 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 30 - HA LYS 32 far 0 76 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (1.64, 4.42, 54.38 ppm; 3.10 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HA LYS 32 OK 100 100 100 100 2.4-2.7 3.0=100 HD3 LYS 32 + HA LYS 32 OK 49 60 85 96 2.1-5.2 2.9/2490=39, 5.0=23...(34) HD2 LYS 32 + HA LYS 32 OK 32 60 55 96 2.2-5.4 2.9/2490=39, 5.0=23...(33) HG2 PRO 30 - HA LYS 32 far 0 68 0 - 5.3-6.2 HD3 LYS 31 - HA LYS 32 far 0 87 0 - 5.8-7.9 HD2 LYS 31 - HA LYS 32 far 0 87 0 - 6.4-7.4 HB ILE 34 - HA LYS 32 far 0 99 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (1.22, 4.42, 54.38 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HA LYS 32 OK 100 100 100 100 2.4-4.2 3.8=100 QG2 VAL 18 - HA LYS 32 far 0 97 0 - 8.6-11.5 Violated in 3 structures by 0.03 A. Peak 2490 from cnoeabs.peaks (1.26, 4.42, 54.38 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HA LYS 32 OK 100 100 100 100 2.9-3.6 3.8=95, 906/2.9=59...(22) QG2 THR 19 - HA LYS 32 far 0 100 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (1.61, 4.42, 54.38 ppm; 3.39 A): 3 out of 6 assignments used, quality = 0.98: HD3 LYS 32 + HA LYS 32 OK 84 100 85 99 2.1-5.2 2.9/2490=47, 5.0=30...(33) * HD2 LYS 32 + HA LYS 32 OK 64 100 65 99 2.2-5.4 2.9/2490=47, 5.0=30...(33) HB3 LYS 32 + HA LYS 32 OK 60 60 100 100 2.4-2.7 3.0=100 HG2 PRO 30 - HA LYS 32 far 0 100 0 - 5.3-6.2 HD3 LYS 31 - HA LYS 32 far 0 97 0 - 5.8-7.9 HD2 LYS 31 - HA LYS 32 far 0 97 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (1.61, 4.42, 54.38 ppm; 3.39 A): 3 out of 6 assignments used, quality = 0.98: * HD3 LYS 32 + HA LYS 32 OK 84 100 85 99 2.1-5.2 2.9/2490=47, 5.0=30...(33) HD2 LYS 32 + HA LYS 32 OK 64 100 65 99 2.2-5.4 2.9/2490=47, 5.0=30...(33) HB3 LYS 32 + HA LYS 32 OK 60 60 100 100 2.4-2.7 3.0=100 HG2 PRO 30 - HA LYS 32 far 0 100 0 - 5.3-6.2 HD3 LYS 31 - HA LYS 32 far 0 97 0 - 5.8-7.9 HD2 LYS 31 - HA LYS 32 far 0 97 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (7.41, 1.79, 34.15 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.5-3.5 4.0=94, 2505/1.8=79...(18) Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (4.42, 1.79, 34.15 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 29 - HB2 LYS 32 far 0 97 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (1.79, 1.79, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 32 + HB2 LYS 32 OK 100 100 - 100 Peak 2498 from cnoeabs.peaks (1.64, 1.79, 34.15 ppm; 2.41 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 32 + HB2 LYS 32 OK 37 60 85 73 2.2-4.2 3.5=33, 3.0/2557=8...(25) HD2 LYS 32 + HB2 LYS 32 OK 29 60 65 74 2.2-4.2 3.5=33, 3.0/2557=8...(26) HG2 PRO 30 - HB2 LYS 32 far 0 68 0 - 4.7-7.3 HD3 LYS 31 - HB2 LYS 32 far 0 87 0 - 5.1-9.0 HB ILE 34 - HB2 LYS 32 far 0 99 0 - 5.2-9.5 HD2 LYS 31 - HB2 LYS 32 far 0 87 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2499 from cnoeabs.peaks (1.22, 1.79, 34.15 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 VAL 18 - HB2 LYS 32 far 0 97 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (1.26, 1.79, 34.15 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.3-2.9 3.0=100 QG2 THR 19 - HB2 LYS 32 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.61, 1.79, 34.15 ppm; 2.79 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 32 + HB2 LYS 32 OK 89 100 100 89 2.2-4.2 3.5=51, 2536/3.0=12...(26) HD3 LYS 32 + HB2 LYS 32 OK 89 100 100 89 2.2-4.2 3.5=51, 2492/3.0=14...(26) HB3 LYS 32 + HB2 LYS 32 OK 60 60 100 100 1.8-1.8 1.8=100 HG2 PRO 30 - HB2 LYS 32 far 0 100 0 - 4.7-7.3 HD3 LYS 31 - HB2 LYS 32 far 0 97 0 - 5.1-9.0 HD2 LYS 31 - HB2 LYS 32 far 0 97 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.61, 1.79, 34.15 ppm; 2.79 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 32 + HB2 LYS 32 OK 89 100 100 89 2.2-4.2 3.5=51, 2536/3.0=12...(26) * HD3 LYS 32 + HB2 LYS 32 OK 89 100 100 89 2.2-4.2 3.5=51, 2492/3.0=14...(26) HB3 LYS 32 + HB2 LYS 32 OK 60 60 100 100 1.8-1.8 1.8=100 HG2 PRO 30 - HB2 LYS 32 far 0 100 0 - 4.7-7.3 HD3 LYS 31 - HB2 LYS 32 far 0 97 0 - 5.1-9.0 HD2 LYS 31 - HB2 LYS 32 far 0 97 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (7.41, 1.64, 34.15 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB3 LYS 32 OK 100 100 100 100 3.5-3.8 4.0=82, 2495/1.8=69...(17) Violated in 5 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (4.42, 1.64, 34.15 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.4-2.7 3.0=100 HA SER 29 - HB3 LYS 32 far 0 97 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (1.79, 1.64, 34.15 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HB3 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 30 - HB3 LYS 32 far 0 76 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (1.64, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 32 + HB3 LYS 32 OK 100 100 - 100 Peak 2509 from cnoeabs.peaks (1.22, 1.64, 34.15 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.3-2.9 3.0=100 QG2 VAL 18 - HB3 LYS 32 far 0 97 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.26, 1.64, 34.15 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.7-3.0 3.0=100 QG2 THR 19 - HB3 LYS 32 far 0 100 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.61, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LYS 32 + HB3 LYS 32 OK 60 60 - 100 Reference assignment not found: HD2 LYS 32 - HB3 LYS 32 Peak 2512 from cnoeabs.peaks (1.61, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LYS 32 + HB3 LYS 32 OK 60 60 - 100 Reference assignment not found: HD3 LYS 32 - HB3 LYS 32 Peak 2515 from cnoeabs.peaks (7.41, 1.22, 23.65 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.5-3.9 905=100, 906/1.8=95...(15) Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (4.42, 1.22, 23.65 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.4-4.2 3.8=100 HA SER 29 - HG2 LYS 32 far 0 97 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (1.79, 1.22, 23.65 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 30 - HG2 LYS 32 far 4 76 5 - 4.3-9.1 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (1.64, 1.22, 23.65 ppm; 3.23 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.2-3.0 2.9=100 HD2 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.2-3.0 2.9=100 HG2 PRO 30 - HG2 LYS 32 far 3 68 5 - 4.1-8.3 HD3 LYS 31 - HG2 LYS 32 far 0 87 0 - 4.9-8.8 HD2 LYS 31 - HG2 LYS 32 far 0 87 0 - 5.3-7.8 HB ILE 34 - HG2 LYS 32 far 0 99 0 - 6.6-10.6 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.22, 1.22, 23.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 32 + HG2 LYS 32 OK 100 100 - 100 Peak 2520 from cnoeabs.peaks (1.26, 1.22, 23.65 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 19 - HG2 LYS 32 far 0 100 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (1.61, 1.22, 23.65 ppm; 3.28 A): 3 out of 6 assignments used, quality = 1.00: HD3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.3-2.9 3.0=100 HG2 PRO 30 - HG2 LYS 32 far 5 100 5 - 4.1-8.3 HD3 LYS 31 - HG2 LYS 32 far 0 97 0 - 4.9-8.8 HD2 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.3-7.8 Violated in 0 structures by 0.00 A. Peak 2522 from cnoeabs.peaks (1.61, 1.22, 23.65 ppm; 3.28 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.3-2.9 3.0=100 HG2 PRO 30 - HG2 LYS 32 far 5 100 5 - 4.1-8.3 HD3 LYS 31 - HG2 LYS 32 far 0 97 0 - 4.9-8.8 HD2 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.3-7.8 Violated in 0 structures by 0.00 A. Peak 2523 from cnoeabs.peaks (2.92, 1.22, 23.65 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.1-4.0 3.8=100 HE3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.0-4.0 3.8=100 HB2 PHE 40 - HG2 LYS 32 far 0 65 0 - 7.7-14.2 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (2.92, 1.22, 23.65 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.0-4.0 3.8=100 HE2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.1-4.0 3.8=100 HB2 PHE 40 - HG2 LYS 32 far 0 63 0 - 7.7-14.2 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (7.41, 1.26, 23.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG3 LYS 32 OK 100 100 100 100 1.8-3.1 906=100, 905/1.8=91...(16) Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (4.42, 1.26, 23.65 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.9-3.6 3.8=100 HA SER 29 - HG3 LYS 32 far 0 97 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 2527 from cnoeabs.peaks (1.79, 1.26, 23.65 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 PRO 30 - HG3 LYS 32 far 8 76 10 - 3.2-8.5 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (1.64, 1.26, 23.65 ppm; 3.18 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.2-2.9 2.9=100 HD3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.3-3.0 2.9=100 HG2 PRO 30 - HG3 LYS 32 far 7 68 10 - 2.6-7.8 HD2 LYS 31 - HG3 LYS 32 far 4 87 5 - 4.4-8.0 HD3 LYS 31 - HG3 LYS 32 lone 2 87 45 6 3.6-8.2 904/906=4, ~2412=1, ~2411=1 HB ILE 34 - HG3 LYS 32 far 0 99 0 - 5.2-10.3 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (1.22, 1.26, 23.65 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 18 - HG3 LYS 32 far 0 97 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (1.26, 1.26, 23.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 32 + HG3 LYS 32 OK 100 100 - 100 Peak 2531 from cnoeabs.peaks (1.61, 1.26, 23.65 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-2.9 2.9=100 HD3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.7-3.0 3.0=100 HG2 PRO 30 - HG3 LYS 32 far 10 100 10 - 2.6-7.8 HD2 LYS 31 - HG3 LYS 32 far 10 97 10 - 4.4-8.0 HD3 LYS 31 - HG3 LYS 32 lone 3 97 45 7 3.6-8.2 125/906=4, ~2412=1, ~2411=1 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (1.61, 1.26, 23.65 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-2.9 2.9=100 * HD3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.7-3.0 3.0=100 HG2 PRO 30 - HG3 LYS 32 far 10 100 10 - 2.6-7.8 HD2 LYS 31 - HG3 LYS 32 far 10 97 10 - 4.4-8.0 HD3 LYS 31 - HG3 LYS 32 lone 3 97 45 7 3.6-8.2 125/906=4, ~2412=1, ~2411=1 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (2.92, 1.26, 23.65 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-4.2 3.8=100 HB2 PHE 40 - HG3 LYS 32 far 0 65 0 - 7.4-13.3 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (2.92, 1.26, 23.65 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.0-4.2 3.8=100 HB2 PHE 40 - HG3 LYS 32 far 0 63 0 - 7.4-13.3 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (7.41, 1.61, 28.93 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-5.0 906/2.9=84, 905/2.9=83...(20) H LYS 32 + HD3 LYS 32 OK 100 100 100 100 3.3-5.5 906/2.9=84, 905/2.9=83...(18) Violated in 0 structures by 0.00 A. Peak 2536 from cnoeabs.peaks (4.42, 1.61, 28.93 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-5.4 2490/2.9=70, 5.0=59...(33) HA LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.1-5.2 2490/2.9=70, 5.0=59...(34) HA SER 113 - HD3 LYS 119 far 0 81 0 - 7.1-10.6 HA SER 113 - HD2 LYS 119 far 0 80 0 - 7.2-10.4 HA SER 29 - HD2 LYS 32 far 0 97 0 - 7.2-12.8 HA SER 29 - HD3 LYS 32 far 0 97 0 - 8.3-13.4 HA THR 121 - HD3 LYS 119 far 0 86 0 - 9.3-10.8 HA THR 121 - HD2 LYS 119 far 0 85 0 - 9.4-10.8 Violated in 7 structures by 0.01 A. Peak 2537 from cnoeabs.peaks (1.79, 1.61, 28.93 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-4.2 3.5=100 HB2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-4.2 3.5=100 HG3 PRO 30 - HD2 LYS 32 far 11 76 15 - 3.4-9.8 HG3 PRO 30 - HD3 LYS 32 far 11 76 15 - 4.7-10.7 HB2 LEU 117 - HD3 LYS 119 far 0 86 0 - 6.9-10.1 HB2 LEU 117 - HD2 LYS 119 far 0 85 0 - 7.0-10.3 HG LEU 117 - HD2 LYS 119 far 0 63 0 - 7.7-11.1 HG LEU 117 - HD3 LYS 119 far 0 65 0 - 7.9-11.4 HB2 PRO 37 - HD3 LYS 32 far 0 100 0 - 8.9-16.6 HB2 PRO 37 - HD2 LYS 32 far 0 100 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (1.64, 1.61, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: HD3 LYS 32 + HD3 LYS 32 OK 60 60 - 100 HD2 LYS 32 + HD2 LYS 32 OK 60 60 - 100 Reference assignment not found: HB3 LYS 32 - HD2 LYS 32 Peak 2539 from cnoeabs.peaks (1.22, 1.61, 28.93 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 VAL 18 - HD2 LYS 32 far 0 97 0 - 5.7-13.0 QG2 VAL 18 - HD3 LYS 32 far 0 97 0 - 6.1-13.6 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (1.26, 1.61, 28.93 ppm; 2.99 A): 4 out of 6 assignments used, quality = 1.00: * HG3 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 116 + HD2 LYS 119 OK 42 89 55 86 3.5-5.8 7990/3.7=27, 8456/3.7=17...(19) QG2 THR 116 + HD3 LYS 119 OK 35 91 45 86 3.4-5.6 7990/3.7=27, 8456/3.7=17...(20) QG2 THR 19 - HD2 LYS 32 far 0 100 0 - 8.1-15.1 QG2 THR 19 - HD3 LYS 32 far 0 100 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 * HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Peak 2542 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Reference assignment not found: HD3 LYS 32 - HD2 LYS 32 Peak 2543 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 PHE 40 - HD2 LYS 32 far 0 65 0 - 5.5-14.4 HB2 PHE 40 - HD3 LYS 32 far 0 65 0 - 6.4-15.1 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.4-3.0 3.0=99 HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HB2 PHE 40 - HD2 LYS 32 far 0 63 0 - 5.5-14.4 HB2 PHE 40 - HD3 LYS 32 far 0 63 0 - 6.4-15.1 Violated in 0 structures by 0.00 A. Peak 2545 from cnoeabs.peaks (7.41, 1.61, 28.93 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: H LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-5.0 906/2.9=84, 905/2.9=83...(20) * H LYS 32 + HD3 LYS 32 OK 100 100 100 100 3.3-5.5 906/2.9=84, 905/2.9=83...(18) Violated in 0 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (4.42, 1.61, 28.93 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-5.4 2490/2.9=70, 5.0=59...(33) * HA LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.1-5.2 2490/2.9=70, 5.0=59...(34) HA SER 113 - HD3 LYS 119 far 0 81 0 - 7.1-10.6 HA SER 113 - HD2 LYS 119 far 0 80 0 - 7.2-10.4 HA SER 29 - HD2 LYS 32 far 0 97 0 - 7.2-12.8 HA SER 29 - HD3 LYS 32 far 0 97 0 - 8.3-13.4 HA THR 121 - HD3 LYS 119 far 0 86 0 - 9.3-10.8 HA THR 121 - HD2 LYS 119 far 0 85 0 - 9.4-10.8 Violated in 7 structures by 0.01 A. Peak 2547 from cnoeabs.peaks (1.79, 1.61, 28.93 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HB2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-4.2 3.5=100 * HB2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-4.2 3.5=100 HG3 PRO 30 - HD2 LYS 32 far 11 76 15 - 3.4-9.8 HG3 PRO 30 - HD3 LYS 32 far 11 76 15 - 4.7-10.7 HB2 LEU 117 - HD3 LYS 119 far 0 86 0 - 6.9-10.1 HB2 LEU 117 - HD2 LYS 119 far 0 85 0 - 7.0-10.3 HG LEU 117 - HD2 LYS 119 far 0 63 0 - 7.7-11.1 HG LEU 117 - HD3 LYS 119 far 0 65 0 - 7.9-11.4 HB2 PRO 37 - HD3 LYS 32 far 0 100 0 - 8.9-16.6 HB2 PRO 37 - HD2 LYS 32 far 0 100 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (1.64, 1.61, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: HD3 LYS 32 + HD3 LYS 32 OK 60 60 - 100 HD2 LYS 32 + HD2 LYS 32 OK 60 60 - 100 Reference assignment not found: HB3 LYS 32 - HD3 LYS 32 Peak 2549 from cnoeabs.peaks (1.22, 1.61, 28.93 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 VAL 18 - HD2 LYS 32 far 0 97 0 - 5.7-13.0 QG2 VAL 18 - HD3 LYS 32 far 0 97 0 - 6.1-13.6 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (1.26, 1.61, 28.93 ppm; 2.99 A): 4 out of 6 assignments used, quality = 1.00: HG3 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-2.9 2.9=100 * HG3 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 116 + HD2 LYS 119 OK 42 89 55 86 3.5-5.8 7990/3.7=27, 8456/3.7=17...(19) QG2 THR 116 + HD3 LYS 119 OK 35 91 45 86 3.4-5.6 7990/3.7=27, 8456/3.7=17...(20) QG2 THR 19 - HD2 LYS 32 far 0 100 0 - 8.1-15.1 QG2 THR 19 - HD3 LYS 32 far 0 100 0 - 8.2-15.2 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Reference assignment not found: HD2 LYS 32 - HD3 LYS 32 Peak 2552 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Peak 2553 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 * HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 PHE 40 - HD2 LYS 32 far 0 65 0 - 5.5-14.4 HB2 PHE 40 - HD3 LYS 32 far 0 65 0 - 6.4-15.1 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 * HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.4-3.0 3.0=99 HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HB2 PHE 40 - HD2 LYS 32 far 0 63 0 - 5.5-14.4 HB2 PHE 40 - HD3 LYS 32 far 0 63 0 - 6.4-15.1 Violated in 0 structures by 0.00 A. Peak 2557 from cnoeabs.peaks (1.79, 2.92, 41.77 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 32 + HE3 LYS 32 OK 100 100 100 100 2.7-5.0 4.7=77, 3.0/2560=39...(26) * HB2 LYS 32 + HE2 LYS 32 OK 100 100 100 100 3.5-5.4 4.7=77, 3.0/2560=39...(26) HG3 PRO 30 - HE2 LYS 32 far 8 76 10 - 4.9-11.2 HG3 PRO 30 - HE3 LYS 32 far 4 76 5 - 3.9-11.1 HB2 PRO 37 - HE3 LYS 32 far 0 100 0 - 8.2-17.7 HB2 PRO 37 - HE2 LYS 32 far 0 100 0 - 8.4-18.0 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (1.64, 2.92, 41.77 ppm; 2.81 A): 6 out of 14 assignments used, quality = 1.00: HB3 LYS 32 + HE3 LYS 32 OK 72 100 80 89 2.5-4.8 4.7=22, 3.0/2560=18...(25) * HB3 LYS 32 + HE2 LYS 32 OK 63 100 70 89 2.6-4.7 4.7=22, 3.0/2560=18...(25) HD2 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2560=18...(21) HD3 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2560=18...(20) HD2 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2560=18...(21) HD3 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.4-3.0 3.0=83, 2.9/2560=18...(20) HD3 LYS 31 - HE3 LYS 32 far 4 87 5 - 3.8-11.5 HG2 PRO 30 - HE3 LYS 32 far 3 68 5 - 3.9-10.7 HB ILE 34 - HE3 LYS 32 far 0 99 0 - 4.6-12.8 HB ILE 34 - HE2 LYS 32 far 0 99 0 - 4.7-12.9 HG2 PRO 30 - HE2 LYS 32 far 0 68 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 87 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 87 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (1.22, 2.92, 41.77 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.1-4.0 3.8=74, 1.8/2560=36...(24) HG2 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.0-4.0 3.8=74, 1.8/2560=36...(24) QG2 VAL 18 - HE3 LYS 32 far 0 97 0 - 5.9-14.3 QG2 VAL 18 - HE2 LYS 32 far 0 97 0 - 6.2-14.6 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (1.26, 2.92, 41.77 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.0-4.2 3.8=72, 1.8/2559=35...(25) HG3 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.2-4.2 3.8=72, 1.8/2559=35...(25) QG2 THR 19 - HE3 LYS 32 far 0 100 0 - 8.6-16.3 QG2 THR 19 - HE2 LYS 32 far 0 100 0 - 9.6-16.7 Violated in 1 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 6 out of 12 assignments used, quality = 1.00: * HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.4-3.0 3.0=87, 2.9/2560=19...(21) HB3 LYS 32 + HE3 LYS 32 OK 46 60 85 90 2.5-4.8 4.7=23, 3.0/2560=19...(25) HB3 LYS 32 + HE2 LYS 32 OK 38 60 70 90 2.6-4.7 4.7=23, 3.0/2560=19...(25) HG2 PRO 30 - HE3 LYS 32 far 5 100 5 - 3.9-10.7 HD3 LYS 31 - HE3 LYS 32 far 5 97 5 - 3.8-11.5 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 6 out of 12 assignments used, quality = 1.00: HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) * HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(21) HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.4-3.0 3.0=87, 2.9/2560=19...(21) HB3 LYS 32 + HE3 LYS 32 OK 46 60 85 90 2.5-4.8 4.7=23, 3.0/2560=19...(25) HB3 LYS 32 + HE2 LYS 32 OK 38 60 70 90 2.6-4.7 4.7=23, 3.0/2560=19...(25) HG2 PRO 30 - HE3 LYS 32 far 5 100 5 - 3.9-10.7 HD3 LYS 31 - HE3 LYS 32 far 5 97 5 - 3.8-11.5 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 Peak 2564 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Reference assignment not found: HE3 LYS 32 - HE2 LYS 32 Peak 2567 from cnoeabs.peaks (1.79, 2.92, 41.77 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 32 + HE3 LYS 32 OK 100 100 100 100 2.7-5.0 4.7=77, 3.0/2570=39...(26) HB2 LYS 32 + HE2 LYS 32 OK 100 100 100 100 3.5-5.4 4.7=77, 3.0/2570=39...(26) HG3 PRO 30 - HE2 LYS 32 far 8 76 10 - 4.9-11.2 HG3 PRO 30 - HE3 LYS 32 far 4 76 5 - 3.9-11.1 HB2 PRO 37 - HE3 LYS 32 far 0 100 0 - 8.2-17.7 HB2 PRO 37 - HE2 LYS 32 far 0 100 0 - 8.4-18.0 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (1.64, 2.92, 41.77 ppm; 2.81 A): 6 out of 14 assignments used, quality = 1.00: * HB3 LYS 32 + HE3 LYS 32 OK 72 100 80 89 2.5-4.8 4.7=22, 3.0/2570=18...(25) HB3 LYS 32 + HE2 LYS 32 OK 63 100 70 89 2.6-4.7 4.7=22, 3.0/2570=18...(25) HD2 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2570=18...(21) HD3 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.4-3.0 3.0=83, 2.9/2570=18...(20) HD2 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2570=18...(21) HD3 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2570=18...(20) HD3 LYS 31 - HE3 LYS 32 far 4 87 5 - 3.8-11.5 HG2 PRO 30 - HE3 LYS 32 far 3 68 5 - 3.9-10.7 HB ILE 34 - HE3 LYS 32 far 0 99 0 - 4.6-12.8 HB ILE 34 - HE2 LYS 32 far 0 99 0 - 4.7-12.9 HG2 PRO 30 - HE2 LYS 32 far 0 68 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 87 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 87 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (1.22, 2.92, 41.77 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.0-4.0 3.8=74, 1.8/2570=36...(24) HG2 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.1-4.0 3.8=74, 1.8/2570=36...(24) QG2 VAL 18 - HE3 LYS 32 far 0 97 0 - 5.9-14.3 QG2 VAL 18 - HE2 LYS 32 far 0 97 0 - 6.2-14.6 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (1.26, 2.92, 41.77 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.2-4.2 3.8=72, 1.8/2569=35...(25) HG3 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.0-4.2 3.8=72, 1.8/2569=35...(25) QG2 THR 19 - HE3 LYS 32 far 0 100 0 - 8.6-16.3 QG2 THR 19 - HE2 LYS 32 far 0 100 0 - 9.6-16.7 Violated in 1 structures by 0.00 A. Peak 2571 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 6 out of 12 assignments used, quality = 1.00: * HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.4-3.0 3.0=87, 2.9/2570=19...(21) HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) HB3 LYS 32 + HE3 LYS 32 OK 46 60 85 90 2.5-4.8 4.7=23, 3.0/2570=19...(25) HB3 LYS 32 + HE2 LYS 32 OK 38 60 70 90 2.6-4.7 4.7=23, 3.0/2570=19...(25) HG2 PRO 30 - HE3 LYS 32 far 5 100 5 - 3.9-10.7 HD3 LYS 31 - HE3 LYS 32 far 5 97 5 - 3.8-11.5 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 6 out of 12 assignments used, quality = 1.00: HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) * HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.4-3.0 3.0=87, 2.9/2570=19...(21) HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(21) HB3 LYS 32 + HE3 LYS 32 OK 46 60 85 90 2.5-4.8 4.7=23, 3.0/2570=19...(25) HB3 LYS 32 + HE2 LYS 32 OK 38 60 70 90 2.6-4.7 4.7=23, 3.0/2570=19...(25) HG2 PRO 30 - HE3 LYS 32 far 5 100 5 - 3.9-10.7 HD3 LYS 31 - HE3 LYS 32 far 5 97 5 - 3.8-11.5 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 4.8-10.4 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.3-10.8 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.4-11.4 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Reference assignment not found: HE2 LYS 32 - HE3 LYS 32 Peak 2574 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Peak 2575 from cnoeabs.peaks (8.10, 3.86, 63.00 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H THR 33 + HA THR 33 OK 100 100 100 100 2.8-2.9 2.9=100 H THR 33 - HB2 SER 35 far 0 95 0 - 5.8-8.9 H GLY 39 - HB2 SER 35 far 0 94 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (3.86, 3.86, 63.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA THR 33 + HA THR 33 OK 100 100 - 100 HB2 SER 35 + HB2 SER 35 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 90 90 - 100 Peak 2577 from cnoeabs.peaks (3.86, 3.86, 63.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA THR 33 + HA THR 33 OK 100 100 - 100 HB2 SER 35 + HB2 SER 35 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 91 91 - 100 Reference assignment not found: HB THR 33 - HA THR 33 Peak 2578 from cnoeabs.peaks (1.05, 3.86, 63.00 ppm; 2.95 A): 2 out of 4 assignments used, quality = 0.98: * QG2 THR 33 + HA THR 33 OK 96 100 100 96 2.7-3.2 3.2=78, 5537/5535=41...(11) HG13 ILE 34 + HA THR 33 OK 60 97 95 65 3.1-4.5 2615/5535=33...(9) QG2 THR 33 - HB2 SER 35 poor 14 95 50 29 3.2-4.9 6619/3.0=26, 2584=3, 2606/6293=1 HG13 ILE 34 - HB2 SER 35 far 0 89 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (8.10, 3.86, 69.24 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.96: * H THR 33 + HB THR 33 OK 96 100 100 96 2.2-2.6 914/2.1=52, 913=49...(10) Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (3.86, 3.86, 69.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB THR 33 + HB THR 33 OK 100 100 - 100 Reference assignment not found: HA THR 33 - HB THR 33 Peak 2581 from cnoeabs.peaks (3.86, 3.86, 69.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 33 + HB THR 33 OK 100 100 - 100 Peak 2582 from cnoeabs.peaks (1.05, 3.86, 69.24 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + HB THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 34 - HB THR 33 far 0 97 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (8.10, 1.05, 21.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H THR 33 + QG2 THR 33 OK 100 100 100 100 2.2-3.5 914=100, 2579/2.1=84...(8) H GLY 39 - QG2 THR 33 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (3.86, 1.05, 21.50 ppm; 2.60 A): 2 out of 5 assignments used, quality = 1.00: HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 * HA THR 33 + QG2 THR 33 OK 84 100 100 84 2.7-3.2 3.2=54, 5535/5537=31...(10) HB2 SER 35 - QG2 THR 33 poor 6 100 25 24 3.2-4.9 3.0/6619=19, 2578=6, 6293/2606=1 HA GLU 15 - QG2 THR 33 far 0 97 0 - 5.0-8.7 HA THR 19 - QG2 THR 33 far 0 87 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (3.86, 1.05, 21.50 ppm; 2.60 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 33 + QG2 THR 33 OK 84 100 100 84 2.7-3.2 3.2=54, 5535/5537=31...(10) HB2 SER 35 - QG2 THR 33 poor 6 100 25 24 3.2-4.9 3.0/6619=19, 2578=6, 6293/2606=1 HA GLU 15 - QG2 THR 33 far 0 96 0 - 5.0-8.7 HA THR 19 - QG2 THR 33 far 0 85 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.05, 1.05, 21.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 33 + QG2 THR 33 OK 100 100 - 100 Peak 2587 from cnoeabs.peaks (8.59, 3.90, 60.00 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 34 + HA ILE 34 OK 100 100 100 100 2.3-2.9 3.0=100 H VAL 18 - HA ILE 34 far 0 100 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (3.90, 3.90, 60.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + HA ILE 34 OK 100 100 - 100 Peak 2589 from cnoeabs.peaks (1.65, 3.90, 60.00 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 34 + HA ILE 34 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 32 - HA ILE 34 lone 3 99 25 14 3.9-6.5 917/3.0=8, 6618/2592=5 HD3 LYS 31 - HA ILE 34 far 0 68 0 - 8.2-13.3 HD2 LYS 31 - HA ILE 34 far 0 68 0 - 8.2-13.5 HB3 LEU 41 - HA ILE 34 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2590 from cnoeabs.peaks (0.50, 3.90, 60.00 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * QG2 ILE 34 + HA ILE 34 OK 99 100 100 99 2.2-2.4 3.2=99 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (0.55, 3.90, 60.00 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HA ILE 34 OK 100 100 100 100 2.5-3.8 2609=76, 2605/2590=64...(16) Violated in 3 structures by 0.02 A. Peak 2592 from cnoeabs.peaks (1.06, 3.90, 60.00 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HA ILE 34 OK 100 100 100 100 2.7-3.8 2616=84, 1.8/2591=77...(16) QG2 THR 33 + HA ILE 34 OK 91 97 100 94 3.3-4.2 5537/3.0=61, ~5536=34...(9) Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (0.18, 3.90, 60.00 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HA ILE 34 OK 100 100 100 100 2.3-3.9 2623=86, 2.1/2591=73...(17) Violated in 16 structures by 0.05 A. Peak 2594 from cnoeabs.peaks (8.59, 1.65, 37.64 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + HB ILE 34 OK 100 100 100 100 2.7-3.7 917=87, 918/2.1=55...(14) H VAL 18 - HB ILE 34 far 0 100 0 - 6.0-8.7 H SER 29 - HB ILE 34 far 0 73 0 - 9.8-12.5 Violated in 5 structures by 0.07 A. Peak 2595 from cnoeabs.peaks (3.90, 1.65, 37.64 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 34 + HB ILE 34 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 2 - HB ILE 34 far 0 100 0 - 9.4-35.9 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.65, 1.65, 37.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 34 + HB ILE 34 OK 100 100 - 100 Peak 2597 from cnoeabs.peaks (0.50, 1.65, 37.64 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HB ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (0.55, 1.65, 37.64 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HB ILE 34 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (1.06, 1.65, 37.64 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HB ILE 34 OK 100 100 100 100 2.3-2.6 2.9=100 QG2 THR 33 + HB ILE 34 OK 81 97 100 84 3.8-4.8 5537/2594=47...(8) Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (0.18, 1.65, 37.64 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HB ILE 34 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (8.59, 0.50, 17.36 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + QG2 ILE 34 OK 100 100 100 100 3.9-4.0 918=100, 2594/2.1=83...(15) H VAL 18 - QG2 ILE 34 far 10 100 10 - 5.1-7.1 H SER 29 - QG2 ILE 34 far 0 73 0 - 8.1-10.2 Violated in 17 structures by 0.07 A. Peak 2602 from cnoeabs.peaks (3.90, 0.50, 17.36 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.2-2.4 3.2=100 HA3 GLY 2 - QG2 ILE 34 far 0 100 0 - 8.8-30.5 HA ALA 43 - QG2 ILE 34 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (1.65, 0.50, 17.36 ppm; 2.91 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 32 - QG2 ILE 34 far 0 99 0 - 5.4-7.8 HB3 LEU 41 - QG2 ILE 34 far 0 98 0 - 5.7-7.4 HG LEU 27 - QG2 ILE 34 far 0 100 0 - 7.1-9.3 HD2 LYS 31 - QG2 ILE 34 far 0 68 0 - 7.5-12.5 HB3 GLN 42 - QG2 ILE 34 far 0 97 0 - 7.6-10.1 HD3 LYS 31 - QG2 ILE 34 far 0 68 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (0.50, 0.50, 17.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + QG2 ILE 34 OK 100 100 - 100 Peak 2605 from cnoeabs.peaks (0.55, 0.50, 17.36 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.2-3.1 2611=83, 1.8/2618=60...(15) QD2 LEU 45 - QG2 ILE 34 far 0 100 0 - 7.8-9.7 QG1 VAL 50 - QG2 ILE 34 far 0 90 0 - 8.6-10.2 Violated in 1 structures by 0.01 A. Peak 2606 from cnoeabs.peaks (1.06, 0.50, 17.36 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 THR 33 + QG2 ILE 34 OK 82 97 100 85 4.4-4.7 5537/918=42, 2599/2.1=30...(10) HB3 LEU 21 - QG2 ILE 34 far 0 95 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (0.18, 0.50, 17.36 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + QG2 ILE 34 OK 100 100 100 100 1.8-2.3 3.0=92, 2.1/2605=60...(23) Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (8.59, 0.55, 26.43 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.6-4.0 919=100, 2615/1.8=79...(12) H VAL 18 - HG12 ILE 34 far 0 100 0 - 5.6-10.4 H SER 29 - HG12 ILE 34 far 0 73 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (3.90, 0.55, 26.43 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.5-3.8 2591=100, 2616/1.8=75...(16) HA3 GLY 2 - HG12 ILE 34 far 0 100 0 - 8.2-38.7 HA2 GLY 2 - HG12 ILE 34 far 0 100 0 - 9.8-39.0 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (1.65, 0.55, 26.43 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 32 - HG12 ILE 34 far 15 99 15 - 3.8-8.5 HD2 LYS 31 - HG12 ILE 34 far 0 68 0 - 6.3-13.2 HD3 LYS 31 - HG12 ILE 34 far 0 68 0 - 6.6-12.8 HB3 LEU 41 - HG12 ILE 34 far 0 98 0 - 7.6-10.8 HG LEU 27 - HG12 ILE 34 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (0.50, 0.55, 26.43 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.2-3.1 2605=100, 2618/1.8=67...(15) Violated in 1 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (0.55, 0.55, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HG12 ILE 34 OK 100 100 - 100 Peak 2613 from cnoeabs.peaks (1.06, 0.55, 26.43 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HG12 ILE 34 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 33 - HG12 ILE 34 far 0 97 0 - 4.6-5.7 Violated in 0 structures by 0.00 A. Peak 2614 from cnoeabs.peaks (0.18, 0.55, 26.43 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.59, 1.06, 26.43 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.7-4.1 919/1.8=77, 2594/2.9=68...(12) H VAL 18 - HG13 ILE 34 far 0 100 0 - 6.1-10.6 H SER 29 - HG13 ILE 34 far 0 73 0 - 7.7-10.5 Violated in 1 structures by 0.01 A. Peak 2616 from cnoeabs.peaks (3.90, 1.06, 26.43 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.7-3.8 4.0=97, 2591/1.8=84...(16) HA3 GLY 2 - HG13 ILE 34 far 0 100 0 - 7.6-38.2 HA2 GLY 2 - HG13 ILE 34 far 0 100 0 - 9.3-38.5 Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (1.65, 1.06, 26.43 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LYS 32 - HG13 ILE 34 poor 20 99 20 - 3.8-6.8 HD2 LYS 31 - HG13 ILE 34 far 0 68 0 - 6.1-12.1 HD3 LYS 31 - HG13 ILE 34 far 0 68 0 - 6.5-11.8 HG LEU 27 - HG13 ILE 34 far 0 100 0 - 7.7-11.4 HB3 LEU 41 - HG13 ILE 34 far 0 98 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (0.50, 1.06, 26.43 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.7-3.2 3.2=92, 2605/1.8=75...(16) Violated in 19 structures by 0.07 A. Peak 2619 from cnoeabs.peaks (0.55, 1.06, 26.43 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HG13 ILE 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (1.06, 1.06, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 34 + HG13 ILE 34 OK 100 100 - 100 Peak 2621 from cnoeabs.peaks (0.18, 1.06, 26.43 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (8.59, 0.18, 12.09 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 34 + QD1 ILE 34 OK 100 100 100 100 3.9-4.3 921=98, 919/2.1=79...(12) H VAL 18 + QD1 ILE 34 OK 46 100 55 84 4.3-7.2 825/6650=58, 826/6651=58 H SER 29 - QD1 ILE 34 far 0 73 0 - 6.2-7.8 Violated in 12 structures by 0.02 A. Peak 2623 from cnoeabs.peaks (3.90, 0.18, 12.09 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.3-3.9 2593=100, 2591/2.1=78...(17) HA3 GLY 2 - QD1 ILE 34 far 0 100 0 - 8.2-31.6 HA2 GLY 2 - QD1 ILE 34 far 0 100 0 - 9.6-31.8 HA ALA 43 - QD1 ILE 34 far 0 89 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (1.65, 0.18, 12.09 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.3-3.2 3.2=100 HB3 LYS 32 - QD1 ILE 34 far 5 99 5 - 4.6-7.4 HD2 LYS 31 - QD1 ILE 34 far 0 68 0 - 5.1-10.8 HG LEU 27 - QD1 ILE 34 far 0 100 0 - 5.8-7.7 HD3 LYS 31 - QD1 ILE 34 far 0 68 0 - 5.9-10.3 HB3 LEU 41 - QD1 ILE 34 far 0 98 0 - 6.0-8.2 HB3 GLN 42 - QD1 ILE 34 far 0 97 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 2625 from cnoeabs.peaks (0.50, 0.18, 12.09 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + QD1 ILE 34 OK 100 100 100 100 1.8-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (0.55, 0.18, 12.09 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 45 - QD1 ILE 34 far 0 100 0 - 7.5-9.9 QG1 VAL 50 - QD1 ILE 34 far 0 90 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (1.06, 0.18, 12.09 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 33 - QD1 ILE 34 far 0 97 0 - 4.7-5.4 HB3 LEU 21 - QD1 ILE 34 far 0 95 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (0.18, 0.18, 12.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + QD1 ILE 34 OK 100 100 - 100 Peak 2629 from cnoeabs.peaks (4.38, 4.38, 58.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 35 + HA SER 35 OK 100 100 - 100 Peak 2630 from cnoeabs.peaks (3.86, 4.38, 58.91 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 35 + HA SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 33 - HA SER 35 far 0 100 0 - 5.2-7.0 HA THR 33 - HA SER 35 far 0 100 0 - 6.3-7.1 HA GLU 15 - HA SER 35 far 0 99 0 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (3.76, 4.38, 58.91 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 35 + HA SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 38 - HA SER 35 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (4.38, 3.86, 63.16 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 35 + HB2 SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 35 - HA THR 33 far 0 95 0 - 6.3-7.1 HA MET 11 - HB2 SER 13 far 0 87 0 - 6.6-9.3 HB THR 116 - HB2 SER 13 far 0 91 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2633 from cnoeabs.peaks (3.86, 3.86, 63.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 35 + HB2 SER 35 OK 100 100 - 100 HA THR 33 + HA THR 33 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 82 82 - 100 Peak 2634 from cnoeabs.peaks (3.76, 3.86, 63.16 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB3 SER 35 + HB2 SER 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 13 + HB2 SER 13 OK 91 91 100 100 1.8-1.8 1.8=100 HD2 PRO 30 - HA THR 33 far 0 92 0 - 6.1-8.0 HB3 SER 35 - HA THR 33 far 0 95 0 - 7.1-9.0 HA GLU 38 - HB2 SER 13 far 0 93 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (4.38, 3.76, 63.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.95: * HA SER 35 + HB3 SER 35 OK 95 100 100 95 2.3-3.0 3.0=95 HA MET 11 - HB3 SER 13 far 0 95 0 - 5.0-8.9 HB THR 116 - HB3 SER 13 far 0 98 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2636 from cnoeabs.peaks (3.86, 3.76, 63.16 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB2 SER 35 + HB3 SER 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 13 + HB3 SER 13 OK 91 91 100 100 1.8-1.8 1.8=100 HB THR 33 - HB3 SER 35 far 0 100 0 - 6.3-8.6 HA THR 33 - HB3 SER 35 far 0 100 0 - 7.1-9.0 HA GLU 15 - HB3 SER 13 far 0 97 0 - 7.4-8.7 HA THR 116 - HB3 SER 13 far 0 63 0 - 7.9-10.7 HA GLU 15 - HB3 SER 35 far 0 99 0 - 8.8-10.6 HA LYS 119 - HB3 SER 13 far 0 71 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (3.76, 3.76, 63.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 35 + HB3 SER 35 OK 100 100 - 100 HB3 SER 13 + HB3 SER 13 OK 98 98 - 100 Peak 2638 from cnoeabs.peaks (7.88, 5.10, 50.31 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HA ASP 36 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (5.10, 5.10, 50.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HA ASP 36 OK 100 100 - 100 Peak 2640 from cnoeabs.peaks (2.84, 5.10, 50.31 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 36 + HA ASP 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 107 - HA ASP 36 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (2.55, 5.10, 50.31 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HA ASP 36 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (7.88, 2.84, 40.61 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB2 ASP 36 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (5.10, 2.84, 40.61 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HB2 ASP 36 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2644 from cnoeabs.peaks (2.84, 2.84, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 36 + HB2 ASP 36 OK 100 100 - 100 Peak 2645 from cnoeabs.peaks (2.55, 2.84, 40.61 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HB2 ASP 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (7.88, 2.55, 40.61 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB3 ASP 36 OK 100 100 100 100 3.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2647 from cnoeabs.peaks (5.10, 2.55, 40.61 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HB3 ASP 36 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2648 from cnoeabs.peaks (2.84, 2.55, 40.61 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 36 + HB3 ASP 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 107 - HB3 ASP 36 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (2.55, 2.55, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HB3 ASP 36 OK 100 100 - 100 Peak 2650 from cnoeabs.peaks (4.14, 3.43, 50.16 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.79, 3.43, 50.16 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 PRO 30 - HD2 PRO 37 far 0 76 0 - 8.5-10.8 HB2 LYS 32 - HD2 PRO 37 far 0 100 0 - 8.9-12.6 HG2 GLN 42 - HD2 PRO 37 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (2.21, 3.43, 50.16 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 PRO 37 + HD2 PRO 37 OK 95 95 100 100 2.3-3.0 2.3=100 HG3 GLU 38 - HD2 PRO 37 far 3 68 5 - 3.9-7.9 HG2 GLU 38 - HD2 PRO 37 far 0 71 0 - 5.2-8.3 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (2.20, 3.43, 50.16 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HD2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 37 + HD2 PRO 37 OK 95 95 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (2.05, 3.43, 50.16 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 38 - HD2 PRO 37 far 5 97 5 - 4.0-7.4 HB2 GLN 16 - HD2 PRO 37 far 0 60 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (3.43, 3.43, 50.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HD2 PRO 37 OK 100 100 - 100 Peak 2656 from cnoeabs.peaks (4.04, 3.43, 50.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 14 - HD2 PRO 37 far 0 78 0 - 7.1-7.8 HA GLN 16 - HD2 PRO 37 far 0 97 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2657 from cnoeabs.peaks (4.14, 4.04, 50.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HD3 PRO 37 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2658 from cnoeabs.peaks (1.79, 4.04, 50.16 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 PRO 30 - HD3 PRO 37 far 0 76 0 - 8.9-10.8 HG2 GLN 42 - HD3 PRO 37 far 0 65 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2659 from cnoeabs.peaks (2.21, 4.04, 50.16 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HD3 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 PRO 37 + HD3 PRO 37 OK 95 95 100 100 2.3-3.0 2.3=100 HG3 GLU 38 - HD3 PRO 37 poor 12 68 40 45 3.6-7.2 5.0/151=27, 4.0/6706=14...(5) HG2 GLU 38 - HD3 PRO 37 far 0 71 0 - 5.0-8.3 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (2.20, 4.04, 50.16 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 37 + HD3 PRO 37 OK 95 95 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (2.05, 4.04, 50.16 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 37 + HD3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 38 - HD3 PRO 37 far 15 97 15 - 3.9-7.3 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (3.43, 4.04, 50.16 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (4.04, 4.04, 50.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 37 + HD3 PRO 37 OK 100 100 - 100 Peak 2664 from cnoeabs.peaks (4.14, 4.14, 65.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HA PRO 37 OK 100 100 - 100 Peak 2665 from cnoeabs.peaks (1.79, 4.14, 65.35 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 37 + HA PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 PRO 30 - HA PRO 37 far 0 76 0 - 6.6-7.5 HG2 GLN 42 - HA PRO 37 far 0 65 0 - 8.4-10.6 HB2 LYS 32 - HA PRO 37 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (2.21, 4.14, 65.35 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 37 + HA PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 37 + HA PRO 37 OK 86 95 100 91 3.9-3.9 3.8=61, 5546/3.6=31...(8) HG3 GLU 38 - HA PRO 37 far 0 68 0 - 5.2-7.0 HG2 GLU 38 - HA PRO 37 far 0 71 0 - 6.0-7.5 HG2 GLU 28 - HA PRO 37 far 0 92 0 - 9.2-15.0 HG3 GLU 28 - HA PRO 37 far 0 89 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.20, 4.14, 65.35 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 37 + HA PRO 37 OK 95 95 100 100 2.3-2.3 2.3=100 * HG2 PRO 37 + HA PRO 37 OK 93 100 100 93 3.9-3.9 3.8=65, 5546/3.6=35...(8) HG2 GLU 28 - HA PRO 37 far 0 63 0 - 9.2-15.0 HG3 GLU 28 - HA PRO 37 far 0 57 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (2.05, 4.14, 65.35 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HA PRO 37 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 GLU 38 - HA PRO 37 far 0 97 0 - 5.5-6.6 HB2 GLN 16 - HA PRO 37 far 0 60 0 - 9.9-11.6 Violated in 20 structures by 0.03 A. Peak 2669 from cnoeabs.peaks (3.43, 4.14, 65.35 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 37 + HA PRO 37 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 SER 44 - HA PRO 37 far 0 65 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (4.04, 4.14, 65.35 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 37 + HA PRO 37 OK 100 100 100 100 3.6-4.1 3.6=100 HA ALA 14 - HA PRO 37 far 0 78 0 - 6.1-7.1 HA GLN 16 - HA PRO 37 far 0 97 0 - 8.5-10.0 HA SER 44 - HA PRO 37 far 0 73 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (4.14, 1.79, 31.19 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 56 + HB2 PRO 60 OK 28 34 95 88 3.3-5.1 7024/2.3=40, 3264=24...(14) HA ARG 57 - HB2 PRO 60 poor 12 29 40 - 4.0-6.4 HA ILE 63 - HB2 PRO 60 far 0 59 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.79, 1.79, 31.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 37 + HB2 PRO 37 OK 100 100 - 100 HB2 PRO 60 + HB2 PRO 60 OK 48 48 - 100 Peak 2673 from cnoeabs.peaks (2.21, 1.79, 31.19 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 37 + HB2 PRO 37 OK 95 95 100 100 2.3-2.3 2.3=100 HG3 GLU 38 - HB2 PRO 37 far 3 68 5 - 4.1-6.9 HG2 GLU 38 - HB2 PRO 37 far 0 71 0 - 4.6-6.7 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (2.20, 1.79, 31.19 ppm; 2.83 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 37 + HB2 PRO 37 OK 95 95 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (2.05, 1.79, 31.19 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 PRO 60 + HB2 PRO 60 OK 60 60 100 100 2.3-2.7 2.3=100 HB2 GLU 56 - HB2 PRO 60 poor 11 56 20 - 4.3-7.1 HB3 GLU 38 - HB2 PRO 37 far 10 97 10 - 4.8-6.4 HB2 ARG 57 - HB2 PRO 60 far 0 40 0 - 6.5-8.7 HB ILE 63 - HB2 PRO 60 far 0 52 0 - 6.8-8.3 HB2 GLN 16 - HB2 PRO 37 far 0 60 0 - 7.5-9.1 HB3 ARG 53 - HB2 PRO 60 far 0 29 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (3.43, 1.79, 31.19 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 37 + HB2 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 SER 44 - HB2 PRO 37 far 0 65 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (4.04, 1.79, 31.19 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HA ALA 14 + HB2 PRO 37 OK 78 78 100 100 3.6-4.5 2.1/6678=85, ~6682=45...(17) HA GLN 16 - HB2 PRO 37 far 0 97 0 - 6.7-7.7 HA LEU 55 - HB2 PRO 60 far 0 53 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (4.14, 2.21, 31.19 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 37 + HB3 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HA3 GLY 25 - HB VAL 26 far 0 43 0 - 6.2-6.6 HA ARG 57 - HB VAL 26 far 0 43 0 - 7.3-9.0 HA GLU 28 - HB VAL 26 far 0 71 0 - 7.8-8.6 HA GLU 56 - HB VAL 26 far 0 49 0 - 8.8-10.3 HB3 SER 78 - HB VAL 49 far 0 40 0 - 9.1-11.8 HA SER 78 - HB VAL 49 far 0 29 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (1.79, 2.21, 31.19 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 37 + HB3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 57 - HB VAL 26 far 0 49 0 - 5.6-7.7 HG3 PRO 30 - HB3 PRO 37 far 0 76 0 - 6.7-8.4 HB3 GLU 56 - HB VAL 26 far 0 81 0 - 7.4-9.5 HB2 GLU 75 - HB VAL 49 far 0 45 0 - 7.9-12.4 HG LEU 117 - HB VAL 26 far 0 54 0 - 9.0-10.9 HB2 LYS 32 - HB3 PRO 37 far 0 100 0 - 9.1-12.9 HG2 GLN 42 - HB3 PRO 37 far 0 65 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (2.21, 2.21, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 37 + HB3 PRO 37 OK 100 100 - 100 HB VAL 26 + HB VAL 26 OK 62 62 - 100 HB VAL 49 + HB VAL 49 OK 25 25 - 100 Peak 2681 from cnoeabs.peaks (2.20, 2.21, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HB3 PRO 37 + HB3 PRO 37 OK 95 95 - 100 HB VAL 26 + HB VAL 26 OK 80 80 - 100 HB VAL 49 + HB VAL 49 OK 41 41 - 100 Reference assignment not found: HG2 PRO 37 - HB3 PRO 37 Peak 2682 from cnoeabs.peaks (2.05, 2.21, 31.19 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 37 + HB3 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 53 + HB VAL 26 OK 42 43 100 97 2.0-4.4 1.8/8432=44, ~8219=32...(18) HG3 PRO 70 - HB VAL 49 far 2 46 5 - 4.4-6.7 HB2 ARG 57 - HB VAL 26 far 0 58 0 - 5.2-7.4 HB3 ARG 53 - HB VAL 49 far 0 24 0 - 5.7-8.2 HB3 GLU 38 - HB3 PRO 37 far 0 97 0 - 6.0-7.6 HB2 GLU 56 - HB VAL 26 far 0 77 0 - 6.5-8.2 HB2 GLN 16 - HB3 PRO 37 far 0 60 0 - 7.9-9.7 HB2 GLU 56 - HB VAL 49 far 0 46 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (3.43, 2.21, 31.19 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 37 + HB3 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 SER 44 - HB VAL 26 far 0 47 0 - 6.2-9.1 HB2 SER 44 - HB VAL 49 far 0 26 0 - 6.6-9.1 HB2 SER 44 - HB3 PRO 37 far 0 65 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (4.04, 2.21, 31.19 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 37 + HB3 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 14 + HB3 PRO 37 OK 51 78 65 100 5.0-6.0 ~6678=60, ~6307=59...(17) HA SER 44 - HB VAL 49 far 0 30 0 - 6.3-8.9 HA GLN 16 - HB3 PRO 37 far 0 97 0 - 6.6-7.9 HA SER 44 - HB VAL 26 far 0 54 0 - 7.6-9.9 HA LEU 55 - HB VAL 26 far 0 74 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (4.14, 2.20, 27.36 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 37 + HG2 PRO 37 OK 100 100 100 100 3.9-3.9 3.8=100 HA ASN 108 - HG2 PRO 37 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.79, 2.20, 27.36 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 42 - HG2 PRO 37 far 0 65 0 - 8.7-11.1 HG3 PRO 30 - HG2 PRO 37 far 0 76 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (2.21, 2.20, 27.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 PRO 37 + HG2 PRO 37 OK 95 95 - 100 Reference assignment not found: HB3 PRO 37 - HG2 PRO 37 Peak 2688 from cnoeabs.peaks (2.20, 2.20, 27.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 Peak 2689 from cnoeabs.peaks (2.05, 2.20, 27.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 38 - HG2 PRO 37 far 15 97 15 - 3.5-5.6 HB2 GLN 16 - HG2 PRO 37 far 0 60 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (3.43, 2.20, 27.36 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (4.04, 2.20, 27.36 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HA ALA 14 + HG2 PRO 37 OK 78 78 100 99 4.6-5.3 2.1/6682=66, ~6678=44...(16) HA GLN 16 - HG2 PRO 37 far 0 97 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (4.14, 2.05, 27.36 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 37 + HG3 PRO 37 OK 100 100 100 100 4.0-4.0 3.8=100 HA GLU 56 + HG3 PRO 60 OK 35 54 80 82 4.9-5.8 7024/3.8=38, 3266/2.3=25...(9) HA ARG 57 - HG3 PRO 60 poor 12 47 100 25 4.7-5.3 ~1043=9, ~262=6...(7) Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (1.79, 2.05, 27.36 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 60 + HG3 PRO 60 OK 73 73 100 100 2.3-2.7 2.3=100 HB3 GLU 56 - HG3 PRO 60 far 0 86 0 - 5.0-7.7 HB3 ARG 57 - HG3 PRO 60 far 0 54 0 - 6.6-7.5 HG3 PRO 30 - HG3 PRO 37 far 0 76 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (2.21, 2.05, 27.36 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 37 + HG3 PRO 37 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 GLU 38 - HG3 PRO 37 far 0 68 0 - 4.4-7.9 HG2 GLU 38 - HG3 PRO 37 far 0 71 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (2.20, 2.05, 27.36 ppm; 2.76 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 37 + HG3 PRO 37 OK 95 95 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (2.05, 2.05, 27.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 37 + HG3 PRO 37 OK 100 100 - 100 HG3 PRO 60 + HG3 PRO 60 OK 87 87 - 100 Peak 2697 from cnoeabs.peaks (3.43, 2.05, 27.36 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (4.04, 2.05, 27.36 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HA ALA 14 + HG3 PRO 37 OK 31 78 40 99 5.0-6.0 2.1/6685=60, ~6682=46...(14) HA GLN 16 - HG3 PRO 37 far 0 97 0 - 6.7-8.1 HA LEU 55 - HG3 PRO 60 far 0 79 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2699 from cnoeabs.peaks (8.52, 3.76, 61.13 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 38 + HA GLU 38 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 41 + HA GLU 38 OK 78 81 100 97 3.4-4.3 1586=50, 4.1/6005=39...(14) H SER 13 - HA GLU 38 far 0 83 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (3.76, 3.76, 61.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 38 + HA GLU 38 OK 100 100 - 100 Peak 2701 from cnoeabs.peaks (1.94, 3.76, 61.13 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 21 - HA GLU 38 far 0 92 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (2.06, 3.76, 61.13 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 37 - HA GLU 38 far 0 97 0 - 5.7-5.8 HB2 GLU 15 - HA GLU 38 far 0 65 0 - 7.4-9.2 HB2 LEU 114 - HA GLU 38 far 0 78 0 - 7.9-9.8 HG LEU 21 - HA GLU 38 far 0 76 0 - 9.0-10.7 HB2 GLN 16 - HA GLU 38 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (2.24, 3.76, 61.13 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 1.8/2718=35...(31) * HG2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.1-3.7 4.0=56, 1.8/2724=35...(29) HB3 PRO 37 - HA GLU 38 far 0 71 0 - 5.5-5.6 HG3 GLU 15 - HA GLU 38 far 0 97 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (2.24, 3.76, 61.13 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 1.8/2718=35...(31) HG2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.1-3.7 4.0=56, 1.8/2724=35...(29) HB3 PRO 37 - HA GLU 38 far 0 68 0 - 5.5-5.6 HG3 GLU 15 - HA GLU 38 far 0 97 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (8.52, 1.94, 29.14 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.99: * H GLU 38 + HB2 GLU 38 OK 99 100 100 99 2.1-3.6 928=80, 2711/1.8=51...(12) H LEU 84 - HB3 ARG 85 poor 17 69 25 - 4.7-6.3 H LEU 84 - HB2 ARG 85 far 3 69 5 - 4.4-5.4 H LEU 41 - HB2 GLU 38 far 0 81 0 - 5.4-6.3 H SER 13 - HB2 GLU 38 far 0 83 0 - 7.0-9.6 Violated in 2 structures by 0.02 A. Peak 2706 from cnoeabs.peaks (3.76, 1.94, 29.14 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 87 - HB3 ARG 85 far 0 99 0 - 7.5-8.4 HB3 SER 13 - HB2 GLU 38 far 0 99 0 - 7.5-11.1 HA CYS 87 - HB2 ARG 85 far 0 99 0 - 8.0-8.9 HB3 SER 90 - HB3 ARG 85 far 0 69 0 - 8.5-10.6 HB3 SER 35 - HB2 GLU 38 far 0 100 0 - 8.5-11.5 HB3 SER 90 - HB2 ARG 85 far 0 69 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.94, 1.94, 29.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 38 + HB2 GLU 38 OK 100 100 - 100 HB3 ARG 85 + HB3 ARG 85 OK 98 98 - 100 HB2 ARG 85 + HB2 ARG 85 OK 98 98 - 100 Peak 2708 from cnoeabs.peaks (2.06, 1.94, 29.14 ppm; 2.72 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 81 - HB3 ARG 85 far 5 97 5 - 4.1-6.5 HB3 ARG 81 - HB2 ARG 85 lone 0 97 25 0 3.9-6.2 HG3 PRO 37 - HB2 GLU 38 far 0 97 0 - 5.1-7.2 HG2 GLU 64 - HB3 ARG 85 far 0 94 0 - 5.1-10.5 HG2 GLU 64 - HB2 ARG 85 far 0 94 0 - 6.4-11.8 HB2 GLU 15 - HB2 GLU 38 far 0 65 0 - 8.1-10.5 HB ILE 63 - HB3 ARG 85 far 0 99 0 - 8.8-11.5 HB2 LEU 114 - HB2 GLU 38 far 0 78 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (2.24, 1.94, 29.14 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.2-3.0 3.0=97, 2720/1.8=35...(16) HG3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2726/1.8=35...(16) HG3 GLU 64 - HB3 ARG 85 far 0 99 0 - 5.2-9.4 HG3 GLU 64 - HB2 ARG 85 far 0 99 0 - 5.6-10.8 HG3 GLU 15 - HB2 GLU 38 far 0 97 0 - 5.6-9.3 HB3 PRO 37 - HB2 GLU 38 far 0 71 0 - 5.9-7.5 HB2 CYS 87 - HB3 ARG 85 far 0 58 0 - 8.5-9.4 HB2 CYS 87 - HB2 ARG 85 far 0 58 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (2.24, 1.94, 29.14 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2726/1.8=35...(16) HG2 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.2-3.0 3.0=97, 2720/1.8=35...(16) HG3 GLU 64 - HB3 ARG 85 far 0 99 0 - 5.2-9.4 HG3 GLU 64 - HB2 ARG 85 far 0 99 0 - 5.6-10.8 HG3 GLU 15 - HB2 GLU 38 far 0 97 0 - 5.6-9.3 HB3 PRO 37 - HB2 GLU 38 far 0 68 0 - 5.9-7.5 HB2 CYS 87 - HB3 ARG 85 far 0 61 0 - 8.5-9.4 HB2 CYS 87 - HB2 ARG 85 far 0 61 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (8.52, 2.06, 29.14 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.1-3.6 3.8=90, 2705/1.8=83...(12) H ARG 53 - HB2 GLU 56 poor 18 27 85 79 4.6-6.4 ~6069=31, 3.0/6066=24...(13) H LEU 41 - HB3 GLU 38 far 0 81 0 - 5.3-6.4 H ARG 53 - HB2 ARG 57 far 0 68 0 - 6.5-9.0 H SER 13 - HB3 GLU 38 far 0 83 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (3.76, 2.06, 29.14 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 54 + HB2 ARG 57 OK 86 90 100 96 2.2-4.3 6073=56, 6075/1.8=51...(11) HA LEU 54 - HB2 GLU 56 far 0 38 0 - 5.2-6.1 HB3 SER 13 - HB3 GLU 38 far 0 99 0 - 7.4-11.6 HB3 SER 35 - HB3 GLU 38 far 0 100 0 - 8.7-12.3 HB3 SER 90 - HB2 GLU 56 far 0 24 0 - 9.2-12.2 HA CYS 87 - HB2 GLU 56 far 0 43 0 - 9.7-11.6 HA CYS 87 - HB2 ARG 57 far 0 96 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (1.94, 2.06, 29.14 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 58 - HB2 ARG 57 far 14 92 15 - 2.7-6.5 HG LEU 58 - HB2 GLU 56 far 0 40 0 - 6.9-9.2 HB2 LEU 21 - HB2 ARG 57 far 0 84 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.06, 2.06, 29.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 38 + HB3 GLU 38 OK 100 100 - 100 HB2 ARG 57 + HB2 ARG 57 OK 89 89 - 100 HB2 GLU 56 + HB2 GLU 56 OK 30 30 - 100 Peak 2715 from cnoeabs.peaks (2.24, 2.06, 29.14 ppm; 3.01 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 56 + HB2 GLU 56 OK 41 41 100 100 2.2-3.0 3.0=100 HB3 PRO 37 - HB3 GLU 38 far 0 71 0 - 6.0-7.6 HG3 GLU 15 - HB3 GLU 38 far 0 97 0 - 6.2-9.8 HG2 GLU 56 - HB2 ARG 57 far 0 94 0 - 7.0-8.1 HB3 LEU 117 - HB2 ARG 57 far 0 93 0 - 8.1-10.7 HB2 PRO 68 - HB2 GLU 56 far 0 41 0 - 9.6-12.4 HB2 CYS 87 - HB2 ARG 57 far 0 53 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (2.24, 2.06, 29.14 ppm; 3.01 A): 3 out of 9 assignments used, quality = 1.00: * HG3 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 56 + HB2 GLU 56 OK 42 42 100 100 2.2-3.0 3.0=100 HB3 PRO 37 - HB3 GLU 38 far 0 68 0 - 6.0-7.6 HG3 GLU 15 - HB3 GLU 38 far 0 97 0 - 6.2-9.8 HG2 GLU 56 - HB2 ARG 57 far 0 94 0 - 7.0-8.1 HB3 LEU 117 - HB2 ARG 57 far 0 93 0 - 8.1-10.7 HB2 PRO 68 - HB2 GLU 56 far 0 41 0 - 9.6-12.4 HB2 CYS 87 - HB2 ARG 57 far 0 56 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (8.52, 2.24, 37.59 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: H GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.1-4.3 2705/3.0=59, 2711/3.0=44...(17) * H GLU 38 + HG2 GLU 38 OK 99 100 100 99 3.1-4.5 2705/3.0=59, 2711/3.0=44...(17) H SER 13 - HG3 GLU 38 far 4 83 5 - 5.0-9.7 H SER 13 - HG2 GLU 38 far 0 83 0 - 5.1-9.7 H LEU 41 - HG2 GLU 38 far 0 81 0 - 5.6-6.6 H LEU 41 - HG3 GLU 38 far 0 81 0 - 5.7-7.1 Violated in 4 structures by 0.02 A. Peak 2718 from cnoeabs.peaks (3.76, 2.24, 37.59 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 2703/1.8=35...(31) * HA GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.1-3.7 4.0=56, 2704/1.8=35...(29) HB3 SER 13 - HG2 GLU 38 far 0 99 0 - 5.4-10.5 HB3 SER 13 - HG3 GLU 38 far 0 99 0 - 5.5-10.1 HB3 SER 35 - HG3 GLU 38 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.94, 2.24, 37.59 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG3 GLU 38 far 0 71 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (2.06, 2.24, 37.59 ppm; 2.89 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 38 + HG2 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2709=32...(16) HB3 GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2710=32...(16) HG3 PRO 37 - HG3 GLU 38 far 5 97 5 - 4.4-7.9 HG3 PRO 37 - HG2 GLU 38 far 0 97 0 - 5.4-7.8 HB2 GLU 15 - HG3 GLU 38 far 0 65 0 - 6.3-11.5 HB2 GLU 15 - HG2 GLU 38 far 0 65 0 - 7.2-11.0 HB2 LEU 114 - HG2 GLU 38 far 0 78 0 - 7.7-11.5 HB2 LEU 114 - HG3 GLU 38 far 0 78 0 - 8.3-11.6 HB2 GLN 16 - HG3 GLU 38 far 0 85 0 - 9.3-14.6 HB2 GLN 16 - HG2 GLU 38 far 0 85 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 Peak 2722 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Reference assignment not found: HG3 GLU 38 - HG2 GLU 38 Peak 2723 from cnoeabs.peaks (8.52, 2.24, 37.59 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.1-4.3 2705/3.0=59, 2711/3.0=44...(17) H GLU 38 + HG2 GLU 38 OK 99 100 100 99 3.1-4.5 2705/3.0=59, 2711/3.0=44...(17) H SER 13 - HG3 GLU 38 far 4 83 5 - 5.0-9.7 H SER 13 - HG2 GLU 38 far 0 83 0 - 5.1-9.7 H LEU 41 - HG2 GLU 38 far 0 81 0 - 5.6-6.6 H LEU 41 - HG3 GLU 38 far 0 81 0 - 5.7-7.1 Violated in 4 structures by 0.02 A. Peak 2724 from cnoeabs.peaks (3.76, 2.24, 37.59 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 2703/1.8=35...(31) HA GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.1-3.7 4.0=56, 2704/1.8=35...(29) HB3 SER 13 - HG2 GLU 38 far 0 99 0 - 5.4-10.5 HB3 SER 13 - HG3 GLU 38 far 0 99 0 - 5.5-10.1 HB3 SER 35 - HG3 GLU 38 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (1.94, 2.24, 37.59 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 11 - HG3 GLU 38 far 0 71 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (2.06, 2.24, 37.59 ppm; 2.89 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2710=32...(16) HB3 GLU 38 + HG2 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2709=32...(16) HG3 PRO 37 - HG3 GLU 38 far 5 97 5 - 4.4-7.9 HG3 PRO 37 - HG2 GLU 38 far 0 97 0 - 5.4-7.8 HB2 GLU 15 - HG3 GLU 38 far 0 65 0 - 6.3-11.5 HB2 GLU 15 - HG2 GLU 38 far 0 65 0 - 7.2-11.0 HB2 LEU 114 - HG2 GLU 38 far 0 78 0 - 7.7-11.5 HB2 LEU 114 - HG3 GLU 38 far 0 78 0 - 8.3-11.6 HB2 GLN 16 - HG3 GLU 38 far 0 85 0 - 9.3-14.6 HB2 GLN 16 - HG2 GLU 38 far 0 85 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Reference assignment not found: HG2 GLU 38 - HG3 GLU 38 Peak 2728 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Peak 2729 from cnoeabs.peaks (8.09, 3.60, 47.07 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 105 - HA2 GLY 39 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (3.60, 3.60, 47.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 2731 from cnoeabs.peaks (3.81, 3.60, 47.07 ppm; 3.26 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 2732 from cnoeabs.peaks (8.09, 3.81, 47.07 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (3.60, 3.81, 47.07 ppm; 3.39 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 2734 from cnoeabs.peaks (3.81, 3.81, 47.07 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 58 58 - 100 HA3 GLY 88 + HA3 GLY 88 OK 55 55 - 100 Peak 2735 from cnoeabs.peaks (8.49, 4.34, 60.39 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 40 + HA PHE 40 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 28 - HA PHE 40 far 0 97 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (4.34, 4.34, 60.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HA PHE 40 OK 100 100 - 100 Peak 2737 from cnoeabs.peaks (2.90, 4.34, 60.39 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 40 + HA PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 32 - HA PHE 40 far 0 63 0 - 6.5-16.5 HE2 LYS 32 - HA PHE 40 far 0 65 0 - 7.1-16.6 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (3.35, 4.34, 60.39 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HA PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2740 from cnoeabs.peaks (7.22, 4.34, 60.39 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 40 + HA PHE 40 OK 100 100 100 100 4.6-4.9 2.2/2741=94, 5.6=56...(7) Violated in 19 structures by 0.09 A. Peak 2741 from cnoeabs.peaks (7.12, 4.34, 60.39 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HA PHE 40 OK 100 100 100 100 2.4-3.1 3.7=84, 941/3.0=47...(14) Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (8.49, 2.90, 39.72 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-3.0 937=100, 938/1.8=85...(9) H TYR 102 - HB2 ASP 100 far 0 96 0 - 5.9-6.3 H GLU 28 - HB2 PHE 40 far 0 97 0 - 8.6-10.0 H LYS 31 - HB2 PHE 40 far 0 99 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (4.34, 2.90, 39.72 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 100 + HB2 ASP 100 OK 92 92 100 100 2.4-2.7 3.0=100 HB THR 17 - HB2 PHE 40 far 0 97 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (2.90, 2.90, 39.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 40 + HB2 PHE 40 OK 100 100 - 100 HB2 ASP 100 + HB2 ASP 100 OK 99 99 - 100 Peak 2745 from cnoeabs.peaks (3.35, 2.90, 39.72 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB2 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.22, 2.90, 39.72 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 40 + HB2 PHE 40 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 96 + HB2 ASP 100 OK 46 71 70 92 5.1-6.8 ~4819=56, 4704/4.3=46...(6) QD TYR 102 - HB2 ASP 100 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (7.12, 2.90, 39.72 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (8.49, 3.35, 39.72 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.2-3.0 938=100, 937/1.8=81...(9) H LYS 31 - HB3 PHE 40 far 0 99 0 - 8.1-10.5 H GLU 28 - HB3 PHE 40 far 0 97 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (4.34, 3.35, 39.72 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 17 - HB3 PHE 40 far 0 97 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (2.90, 3.35, 39.72 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + HB3 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 32 - HB3 PHE 40 far 0 65 0 - 5.0-15.1 HE3 LYS 32 - HB3 PHE 40 far 0 63 0 - 6.1-15.0 HB3 ASN 12 - HB3 PHE 40 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (3.35, 3.35, 39.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB3 PHE 40 OK 100 100 - 100 Peak 2754 from cnoeabs.peaks (7.22, 3.35, 39.72 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 40 + HB3 PHE 40 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (7.12, 3.35, 39.72 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 2767 from cnoeabs.peaks (7.29, 7.22, 131.17 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.97: * HZ PHE 40 + QE PHE 40 OK 96 96 100 100 2.2-2.2 2.2=100 QD PHE 96 + QE PHE 96 OK 31 31 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2768 from cnoeabs.peaks (7.22, 7.22, 131.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 40 + QE PHE 40 OK 99 99 - 100 QE PHE 96 + QE PHE 96 OK 21 21 - 100 Peak 2769 from cnoeabs.peaks (7.12, 7.22, 131.17 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 40 + QE PHE 40 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 83 - QE PHE 96 lone 6 34 100 18 2.6-4.5 7392/4831=7, 7479/4726=6...(4) Violated in 0 structures by 0.00 A. Peak 2771 from cnoeabs.peaks (4.34, 7.12, 131.33 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.98: * HA PHE 40 + QD PHE 40 OK 98 98 100 100 2.4-3.1 3.7=100 HB THR 17 + QD PHE 40 OK 27 93 40 71 6.0-7.8 6756/6769=47...(3) Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (2.90, 7.12, 131.33 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.98: * HB2 PHE 40 + QD PHE 40 OK 98 98 100 100 2.3-2.7 2.5=100 HE2 LYS 32 - QD PHE 40 far 6 61 10 - 4.2-13.7 HE3 LYS 32 - QD PHE 40 far 3 58 5 - 3.6-13.5 HB3 ASN 12 - QD PHE 40 far 0 92 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (3.35, 7.12, 131.33 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.98: * HB3 PHE 40 + QD PHE 40 OK 98 98 100 100 2.3-2.6 2.5=100 HA LEU 21 - QD PHE 40 far 0 58 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (7.22, 7.12, 131.33 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.98: * QE PHE 40 + QD PHE 40 OK 98 98 100 100 2.2-2.2 2.2=100 H VAL 26 - QD PHE 40 far 0 58 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.12, 7.12, 131.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QD PHE 40 + QD PHE 40 OK 97 97 - 100 Peak 2777 from cnoeabs.peaks (8.54, 3.64, 57.53 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA LEU 41 OK 100 100 100 100 2.8-2.8 3.0=100 H GLU 38 - HA LEU 41 far 0 81 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (3.64, 3.64, 57.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 41 + HA LEU 41 OK 100 100 - 100 Peak 2779 from cnoeabs.peaks (1.98, 3.64, 57.53 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HA LEU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 45 + HA LEU 41 OK 78 97 85 95 3.0-5.5 8269/2806=44...(22) HG LEU 114 - HA LEU 41 far 0 100 0 - 7.4-9.0 HB2 LYS 46 - HA LEU 41 far 0 92 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (1.66, 3.64, 57.53 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HA LEU 41 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 27 + HA LEU 41 OK 27 100 40 68 4.7-6.7 2.1/2783=27, 2.1/2813=26...(8) HG3 GLN 42 - HA LEU 41 far 9 60 15 - 5.1-7.4 HB3 GLN 42 - HA LEU 41 far 0 83 0 - 5.6-6.6 HG LEU 51 - HA LEU 41 far 0 78 0 - 7.1-8.4 HB ILE 34 - HA LEU 41 far 0 98 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.83, 3.64, 57.53 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HA LEU 41 OK 100 100 100 100 2.4-3.7 4.3=94, 2.1/2806=90...(21) HG12 ILE 22 - HA LEU 41 far 0 92 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (0.89, 3.64, 57.53 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + HA LEU 41 OK 100 100 100 100 2.0-3.5 2806=100, 2.1/2781=47...(25) HB2 GLN 42 - HA LEU 41 far 0 63 0 - 5.6-6.6 QG1 VAL 49 - HA LEU 41 far 0 99 0 - 8.9-11.8 Violated in 2 structures by 0.01 A. Peak 2783 from cnoeabs.peaks (0.93, 3.64, 57.53 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HA LEU 41 OK 100 100 100 100 1.9-4.1 2.1/2806=69, 2813=66...(25) QD2 LEU 27 + HA LEU 41 OK 81 98 100 83 2.4-4.6 2.1/2813=21...(17) QD1 LEU 27 + HA LEU 41 OK 62 99 85 73 3.2-5.4 2813=31, 6829/6025=14...(12) HB2 GLN 42 - HA LEU 41 far 0 92 0 - 5.6-6.6 QG2 ILE 22 - HA LEU 41 far 0 99 0 - 8.3-10.5 QG2 VAL 115 - HA LEU 41 far 0 99 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (8.54, 1.98, 41.64 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 41 + HB2 LEU 41 OK 100 100 100 100 3.5-3.6 944=100, 945/1.8=66...(20) H ARG 53 + HB2 LEU 55 OK 29 64 65 68 4.8-5.9 1629/4.0=38, 3.6/6059=24...(7) H GLY 86 - HB2 LEU 55 far 0 50 0 - 6.3-7.4 H GLU 38 - HB2 LEU 41 far 0 81 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (3.64, 1.98, 41.64 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HA ILE 80 - HB2 LEU 55 far 0 62 0 - 7.7-8.8 HA LYS 46 - HB2 LEU 41 far 0 99 0 - 8.0-9.4 HA VAL 115 - HB2 LEU 41 far 0 68 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (1.98, 1.98, 41.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 41 + HB2 LEU 41 OK 100 100 - 100 HB2 LEU 55 + HB2 LEU 55 OK 50 50 - 100 Peak 2787 from cnoeabs.peaks (1.66, 1.98, 41.64 ppm; 3.47 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 41 + HB2 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 42 + HB2 LEU 41 OK 29 83 40 86 4.4-6.3 2835/4.2=30, ~2797=17...(18) HG3 GLN 42 - HB2 LEU 41 far 9 60 15 - 3.8-7.8 HG LEU 27 - HB2 LEU 41 far 0 100 0 - 5.5-9.0 HG LEU 51 - HB2 LEU 41 far 0 78 0 - 6.5-8.2 HG LEU 51 - HB2 LEU 55 far 0 43 0 - 7.6-8.7 HG3 ARG 85 - HB2 LEU 55 far 0 59 0 - 9.5-11.9 HB ILE 34 - HB2 LEU 41 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.83, 1.98, 41.64 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 63 + HB2 LEU 55 OK 53 58 100 93 3.5-4.8 2.1/8309=58, ~8310=31...(12) HB3 ARG 57 - HB2 LEU 55 far 0 47 0 - 6.5-8.5 HG12 ILE 22 - HB2 LEU 41 far 0 92 0 - 7.0-10.8 HG3 ARG 53 - HB2 LEU 55 far 0 63 0 - 7.1-7.9 HB2 PRO 60 - HB2 LEU 55 far 0 32 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2789 from cnoeabs.peaks (0.89, 1.98, 41.64 ppm; 3.69 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 41 + HB2 LEU 41 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 GLN 42 - HB2 LEU 41 poor 18 63 35 83 4.9-6.3 2827/4.2=26, 2796/1.8=21...(15) QD1 LEU 117 - HB2 LEU 55 poor 16 47 35 - 4.4-6.0 QD2 LEU 59 - HB2 LEU 55 far 3 62 5 - 4.3-7.6 QG1 VAL 49 - HB2 LEU 55 far 0 62 0 - 7.9-9.0 QD1 LEU 126 - HB2 LEU 55 far 0 48 0 - 8.1-17.8 QD1 ILE 124 - HB2 LEU 55 far 0 64 0 - 8.6-11.1 QD2 LEU 126 - HB2 LEU 55 far 0 51 0 - 8.7-19.0 HG13 ILE 80 - HB2 LEU 41 far 0 83 0 - 9.6-13.2 HG13 ILE 80 - HB2 LEU 55 far 0 47 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (0.93, 1.98, 41.64 ppm; 3.65 A): 5 out of 13 assignments used, quality = 1.00: * QD1 LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.1-3.0 3.1=100 QD1 LEU 55 + HB2 LEU 55 OK 64 64 100 100 2.2-3.2 3.1=100 QD1 ILE 63 + HB2 LEU 55 OK 59 61 100 98 2.3-3.2 8309=74, 8310/1.8=43...(14) QD2 LEU 27 + HB2 LEU 41 OK 29 98 40 75 2.7-5.9 2783/3.0=20, 6524/3.0=19...(17) HB2 GLN 42 + HB2 LEU 41 OK 28 92 35 87 4.9-6.3 2827/4.2=38, 2797/1.8=28...(15) QD1 LEU 117 - HB2 LEU 55 poor 15 42 35 - 4.4-6.0 QD1 LEU 27 - HB2 LEU 41 far 10 99 10 - 3.9-7.1 QG2 VAL 115 - HB2 LEU 41 far 0 99 0 - 7.0-8.7 QG2 VAL 49 - HB2 LEU 55 far 0 58 0 - 7.9-10.2 QD1 LEU 126 - HB2 LEU 55 far 0 40 0 - 8.1-17.8 QG2 ILE 22 - HB2 LEU 41 far 0 99 0 - 8.5-11.7 QD2 LEU 27 - HB2 LEU 55 far 0 61 0 - 9.1-12.0 QD1 LEU 27 - HB2 LEU 55 far 0 63 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (8.54, 1.66, 41.64 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.2-2.9 4.1=100 H GLU 38 + HB3 LEU 41 OK 45 81 60 93 4.9-6.6 3.0/6008=49, ~6005=44...(11) Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (3.64, 1.66, 41.64 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.6-3.0 3.0=100 HA LYS 46 - HB3 LEU 41 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (1.98, 1.66, 41.64 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 45 + HB3 LEU 41 OK 55 97 60 95 3.8-6.8 8269/3.1=39, 2779/3.0=22...(22) HG LEU 114 - HB3 LEU 41 far 0 100 0 - 5.8-7.8 HB2 LYS 46 - HB3 LEU 41 far 0 92 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (1.66, 1.66, 41.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 41 + HB3 LEU 41 OK 100 100 - 100 Peak 2795 from cnoeabs.peaks (1.83, 1.66, 41.64 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 22 - HB3 LEU 41 far 0 92 0 - 6.6-11.4 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (0.89, 1.66, 41.64 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 GLN 42 + HB3 LEU 41 OK 41 63 80 81 3.9-6.2 2827/4.2=26...(15) Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (0.93, 1.66, 41.64 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HB3 LEU 41 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 GLN 42 + HB3 LEU 41 OK 65 92 80 88 3.9-6.2 2827/4.2=40...(15) QD2 LEU 27 - HB3 LEU 41 far 10 98 10 - 3.0-6.8 QD1 LEU 27 - HB3 LEU 41 far 5 99 5 - 4.7-8.0 QG2 VAL 115 - HB3 LEU 41 far 0 99 0 - 7.3-8.7 QG2 ILE 22 - HB3 LEU 41 far 0 99 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (8.54, 1.83, 26.60 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-3.9 946=100, 944/3.0=73...(16) H GLU 38 + HG LEU 41 OK 25 81 35 90 4.1-6.9 ~6005=31, 2812/2.1=28...(10) Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (3.64, 1.83, 26.60 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 41 + HG LEU 41 OK 100 100 100 100 2.4-3.7 4.3=100 HA VAL 115 - HG LEU 41 far 0 68 0 - 8.2-11.2 HA LYS 46 - HG LEU 41 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (1.98, 1.83, 26.60 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 45 - HG LEU 41 far 5 97 5 - 3.7-8.0 HG LEU 114 - HG LEU 41 far 0 100 0 - 5.3-8.4 HB2 LYS 46 - HG LEU 41 far 0 92 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (1.66, 1.83, 26.60 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HG LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 27 - HG LEU 41 far 5 100 5 - 5.4-9.3 HB3 GLN 42 - HG LEU 41 far 4 83 5 - 4.5-8.1 HG3 GLN 42 - HG LEU 41 far 3 60 5 - 5.4-9.0 HG LEU 51 - HG LEU 41 far 0 78 0 - 7.3-10.4 HB ILE 34 - HG LEU 41 far 0 98 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (1.83, 1.83, 26.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 41 + HG LEU 41 OK 100 100 - 100 Peak 2803 from cnoeabs.peaks (0.89, 1.83, 26.60 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 42 - HG LEU 41 far 3 63 5 - 3.9-8.1 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (0.93, 1.83, 26.60 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 + HG LEU 41 OK 38 98 55 70 3.9-6.1 6524=27, 6533/6765=19...(13) HB2 GLN 42 - HG LEU 41 far 5 92 5 - 3.9-8.1 QD1 LEU 27 - HG LEU 41 far 0 99 0 - 5.4-7.6 QG2 VAL 115 - HG LEU 41 far 0 99 0 - 6.0-8.5 QG2 ILE 22 - HG LEU 41 far 0 99 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (8.54, 0.89, 24.43 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 41 + QD2 LEU 41 OK 100 100 100 100 1.9-4.2 947=82, 946/2.1=70...(18) H GLU 38 + QD2 LEU 41 OK 30 81 40 92 3.5-6.6 6704/8263=37...(13) H ARG 53 - QD2 LEU 41 far 0 100 0 - 9.7-12.6 Violated in 9 structures by 0.06 A. Peak 2806 from cnoeabs.peaks (3.64, 0.89, 24.43 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.0-3.5 2782=92, 2781/2.1=44...(25) HA VAL 115 - QD2 LEU 41 far 0 68 0 - 6.3-8.9 HA LYS 46 - QD2 LEU 41 far 0 99 0 - 8.4-9.9 Violated in 4 structures by 0.02 A. Peak 2807 from cnoeabs.peaks (1.98, 0.89, 24.43 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + QD2 LEU 41 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 45 + QD2 LEU 41 OK 50 97 55 94 3.1-7.2 8269=44, 2.1/6754=40...(22) HG LEU 114 - QD2 LEU 41 poor 9 100 35 26 3.9-6.9 4773/6768=10...(6) HB2 LYS 46 - QD2 LEU 41 far 0 92 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 2808 from cnoeabs.peaks (1.66, 0.89, 24.43 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 27 - QD2 LEU 41 far 5 100 5 - 4.5-7.5 HB3 GLN 42 - QD2 LEU 41 far 4 83 5 - 3.4-7.1 HG3 GLN 42 - QD2 LEU 41 far 0 60 0 - 5.1-8.3 HB ILE 34 - QD2 LEU 41 far 0 98 0 - 5.2-7.9 HG LEU 51 - QD2 LEU 41 far 0 78 0 - 6.1-9.1 HB3 LYS 32 - QD2 LEU 41 far 0 89 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (1.83, 0.89, 24.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 22 - QD2 LEU 41 far 0 92 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (0.89, 0.89, 24.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 41 + QD2 LEU 41 OK 100 100 - 100 Peak 2811 from cnoeabs.peaks (0.93, 0.89, 24.43 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 41 + QD2 LEU 41 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 27 - QD2 LEU 41 poor 16 98 40 40 2.5-5.6 6524/2.1=9, 6533/6769=8...(11) HB2 GLN 42 - QD2 LEU 41 far 5 92 5 - 3.3-7.1 QD1 LEU 27 - QD2 LEU 41 far 0 99 0 - 3.9-6.4 QG2 VAL 115 - QD2 LEU 41 far 0 99 0 - 4.7-6.6 QG2 ILE 22 - QD2 LEU 41 far 0 99 0 - 7.2-8.8 QD1 LEU 117 - QD2 LEU 41 far 0 76 0 - 8.3-11.0 QG2 VAL 49 - QD2 LEU 41 far 0 96 0 - 9.4-11.9 QD1 LEU 55 - QD2 LEU 41 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (8.54, 0.93, 24.55 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.1-3.9 946/2.1=60, 948=55...(19) H GLU 38 + QD1 LEU 41 OK 48 81 65 91 3.3-6.5 6704/8264=33, ~6005=19...(21) H LEU 41 - QD1 LEU 27 far 0 70 0 - 5.5-7.5 H ARG 53 - QD1 LEU 27 far 0 70 0 - 6.2-8.8 H ARG 53 - QD1 LEU 41 far 0 100 0 - 9.2-13.6 H GLU 38 - QD1 LEU 27 far 0 49 0 - 9.7-11.3 Violated in 4 structures by 0.03 A. Peak 2813 from cnoeabs.peaks (3.64, 0.93, 24.55 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 41 + QD1 LEU 41 OK 100 100 100 100 1.9-4.1 2806/2.1=70, 4.1=61...(25) HA LEU 41 + QD1 LEU 27 OK 46 70 85 78 3.2-5.4 2783=26, 2783/2.1=23...(13) HA VAL 115 - QD1 LEU 41 far 0 68 0 - 6.4-9.1 HA LYS 46 - QD1 LEU 27 far 0 68 0 - 7.8-9.6 HA LYS 46 - QD1 LEU 41 far 0 99 0 - 8.3-10.1 HA ILE 80 - QD1 LEU 27 far 0 67 0 - 9.2-11.5 Violated in 12 structures by 0.06 A. Peak 2814 from cnoeabs.peaks (1.98, 0.93, 24.55 ppm; 3.27 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.1-3.0 3.1=100 HG LEU 45 + QD1 LEU 41 OK 26 97 30 90 3.4-7.1 8269/2.1=40, ~6754=21...(19) HG LEU 45 + QD1 LEU 27 OK 26 64 65 62 3.3-6.4 8270/2.1=14, ~6528=14...(12) HG LEU 114 - QD1 LEU 41 poor 20 100 20 - 3.9-6.8 HB2 LEU 41 - QD1 LEU 27 far 3 70 5 - 3.9-7.1 HB2 LYS 46 - QD1 LEU 27 far 0 59 0 - 7.3-9.2 HG LEU 114 - QD1 LEU 27 far 0 70 0 - 7.7-10.2 HB2 LYS 46 - QD1 LEU 41 far 0 92 0 - 8.3-10.5 HB2 LEU 55 - QD1 LEU 27 far 0 54 0 - 9.3-11.8 HB2 MET 11 - QD1 LEU 41 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2815 from cnoeabs.peaks (1.66, 0.93, 24.55 ppm; 2.91 A): 2 out of 12 assignments used, quality = 0.99: * HB3 LEU 41 + QD1 LEU 41 OK 97 100 100 97 1.9-3.2 3.1=80, 3.0/2813=26...(16) HG LEU 27 + QD1 LEU 27 OK 69 69 100 100 2.1-2.1 2.1=100 HG LEU 27 - QD1 LEU 41 poor 9 100 25 35 3.5-8.4 ~6524=8, ~2804=7...(10) HB3 GLN 42 - QD1 LEU 41 far 4 83 5 - 4.3-6.9 HG3 GLN 42 - QD1 LEU 41 far 0 60 0 - 4.6-7.7 HB3 LEU 41 - QD1 LEU 27 far 0 70 0 - 4.7-8.0 HG LEU 51 - QD1 LEU 27 far 0 48 0 - 5.5-7.8 HB ILE 34 - QD1 LEU 41 far 0 98 0 - 5.5-8.5 HG LEU 51 - QD1 LEU 41 far 0 78 0 - 6.4-9.7 HB3 GLN 42 - QD1 LEU 27 far 0 51 0 - 7.8-9.6 HG3 GLN 42 - QD1 LEU 27 far 0 35 0 - 7.9-10.1 HB ILE 34 - QD1 LEU 27 far 0 66 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2816 from cnoeabs.peaks (1.83, 0.93, 24.55 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 22 - QD1 LEU 27 poor 12 59 20 - 3.9-6.4 HG12 ILE 22 - QD1 LEU 41 far 0 92 0 - 4.9-8.4 HG LEU 41 - QD1 LEU 27 far 0 70 0 - 5.4-7.6 HG3 ARG 53 - QD1 LEU 27 far 0 69 0 - 5.5-8.8 HB3 ARG 57 - QD1 LEU 27 far 0 51 0 - 8.2-11.2 HG3 ARG 53 - QD1 LEU 41 far 0 100 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (0.89, 0.93, 24.55 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 41 - QD1 LEU 27 far 0 70 0 - 3.9-6.4 HB2 GLN 42 - QD1 LEU 41 far 0 63 0 - 4.7-6.9 QG1 VAL 49 - QD1 LEU 27 far 0 67 0 - 4.9-6.9 HB2 GLN 42 - QD1 LEU 27 far 0 37 0 - 8.1-9.6 QD1 LEU 117 - QD1 LEU 27 far 0 51 0 - 8.4-11.5 QD1 LEU 117 - QD1 LEU 41 far 0 83 0 - 8.5-11.1 HG13 ILE 80 - QD1 LEU 27 far 0 51 0 - 8.6-11.8 QG1 VAL 49 - QD1 LEU 41 far 0 99 0 - 8.9-12.7 HG13 ILE 80 - QD1 LEU 41 far 0 83 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (0.93, 0.93, 24.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 41 + QD1 LEU 41 OK 100 100 - 100 QD1 LEU 27 + QD1 LEU 27 OK 68 68 - 100 Peak 2819 from cnoeabs.peaks (8.05, 3.21, 60.03 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HA GLN 42 OK 100 100 100 100 2.7-2.8 3.0=100 H SER 112 - HA GLN 42 far 0 85 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.21, 3.21, 60.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HA GLN 42 OK 100 100 - 100 Peak 2821 from cnoeabs.peaks (0.92, 3.21, 60.03 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 42 + HA GLN 42 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 41 - HA GLN 42 far 9 92 10 - 4.6-5.7 QD2 LEU 41 - HA GLN 42 far 6 63 10 - 3.7-5.9 QD2 LEU 27 - HA GLN 42 far 0 99 0 - 6.4-8.0 QD1 LEU 27 - HA GLN 42 far 0 98 0 - 6.4-8.4 QG2 VAL 115 - HA GLN 42 far 0 99 0 - 9.4-10.5 QG2 VAL 49 - HA GLN 42 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (1.64, 3.21, 60.03 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + HA GLN 42 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 + HA GLN 42 OK 76 83 95 97 3.8-5.6 952/3.0=30, 6762/4784=29...(20) HG LEU 101 + HA GLN 42 OK 48 89 60 91 4.1-6.5 2.1/6787=64, 2836=19...(13) HG LEU 51 - HA GLN 42 far 0 100 0 - 6.1-7.4 HG LEU 27 - HA GLN 42 far 0 90 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2823 from cnoeabs.peaks (1.76, 3.21, 60.03 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + HA GLN 42 OK 100 100 100 100 3.1-4.2 3.9=97, 1.8/2852=74...(20) HB2 LEU 45 + HA GLN 42 OK 99 99 100 100 2.2-3.1 6032=99, 6839/6787=39...(19) HB3 LYS 46 + HA GLN 42 OK 36 99 50 72 4.7-6.7 2844=20, 966/1607=19...(9) HB2 PRO 37 - HA GLN 42 far 0 65 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2824 from cnoeabs.peaks (1.69, 3.21, 60.03 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HA GLN 42 OK 100 100 100 100 2.1-3.6 2852=86, 2840/3.0=58...(24) HB3 LEU 41 + HA GLN 42 OK 54 60 95 95 3.8-5.6 954/3.0=23, ~172=20...(21) Violated in 0 structures by 0.00 A. Peak 2825 from cnoeabs.peaks (6.76, 3.21, 60.03 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HA GLN 42 OK 99 100 100 99 2.0-5.2 3.5/2852=62, 736=60...(15) HZ PHE 107 + HA GLN 42 OK 97 97 100 100 3.5-5.4 4770=97, 2.2/4784=86...(21) H VAL 110 - HA GLN 42 far 0 71 0 - 7.0-8.2 Violated in 4 structures by 0.02 A. Peak 2827 from cnoeabs.peaks (8.05, 0.92, 27.10 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.1-3.6 2835/1.8=72, 4.0=70...(22) H SER 112 - HB2 GLN 42 far 0 85 0 - 9.0-11.9 Violated in 2 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (3.21, 0.92, 27.10 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (0.92, 0.92, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 42 + HB2 GLN 42 OK 100 100 - 100 Peak 2830 from cnoeabs.peaks (1.64, 0.92, 27.10 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HB2 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 41 - HB2 GLN 42 poor 14 83 25 70 3.9-6.2 4.2/2827=23, 2797=13...(14) HG LEU 101 - HB2 GLN 42 far 4 89 5 - 4.2-8.1 HG LEU 51 - HB2 GLN 42 far 0 100 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (1.76, 0.92, 27.10 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 45 + HB2 GLN 42 OK 26 99 30 88 4.5-5.9 6032/3.0=60, 953/2827=20...(13) HB3 LYS 46 - HB2 GLN 42 far 0 99 0 - 5.0-7.9 HB2 PRO 37 - HB2 GLN 42 far 0 65 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 2832 from cnoeabs.peaks (1.69, 0.92, 27.10 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 41 + HB2 GLN 42 OK 21 60 45 78 3.9-6.2 4.2/2827=31, 2824/3.0=15...(14) Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (6.76, 0.92, 27.10 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HB2 GLN 42 OK 100 100 100 100 1.9-4.9 4.4=100 HZ PHE 107 + HB2 GLN 42 OK 78 97 80 100 3.6-6.3 4770/3.0=72, 2.2/6773=71...(23) H VAL 110 - HB2 GLN 42 far 0 71 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (8.05, 1.64, 27.10 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.2-3.6 2827/1.8=73, 4.0=70...(22) H GLN 42 - HG LEU 101 far 0 46 0 - 6.7-9.3 H SER 112 - HB3 GLN 42 far 0 85 0 - 9.1-11.7 H SER 78 - HG LEU 101 far 0 33 0 - 9.1-10.3 Violated in 2 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (3.21, 1.64, 27.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 42 + HG LEU 101 OK 25 46 60 90 4.1-6.5 6787/2.1=65, 2822=22...(13) HD2 ARG 81 - HG LEU 101 far 0 40 0 - 7.8-12.7 HB3 PHE 83 - HG LEU 101 far 0 45 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (0.92, 1.64, 27.10 ppm; 2.95 A): 1 out of 17 assignments used, quality = 1.00: * HB2 GLN 42 + HB3 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 41 - HB3 GLN 42 far 5 92 5 - 4.3-6.9 QD2 LEU 41 - HB3 GLN 42 far 3 63 5 - 3.4-7.1 HB2 GLN 42 - HG LEU 101 far 2 46 5 - 4.2-8.1 QG2 ILE 22 - HG2 PRO 30 far 0 43 0 - 4.8-7.6 QD2 LEU 27 - HG2 PRO 30 far 0 44 0 - 6.7-8.7 QD1 LEU 27 - HG2 PRO 30 far 0 42 0 - 6.8-9.8 QD2 LEU 41 - HG2 PRO 30 far 0 22 0 - 7.2-10.3 QD2 LEU 27 - HB3 GLN 42 far 0 99 0 - 7.3-9.5 QD1 LEU 41 - HG2 PRO 30 far 0 37 0 - 7.4-11.0 QD2 LEU 41 - HG LEU 101 far 0 23 0 - 7.7-10.6 QD1 LEU 27 - HB3 GLN 42 far 0 98 0 - 7.8-9.6 QG2 VAL 49 - HG LEU 101 far 0 45 0 - 8.2-10.1 QD1 LEU 41 - HG LEU 101 far 0 37 0 - 8.5-10.1 QD1 LEU 27 - HG LEU 101 far 0 42 0 - 8.7-10.7 QD2 LEU 27 - HG LEU 101 far 0 44 0 - 9.2-11.0 QG2 VAL 115 - HB3 GLN 42 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2838 from cnoeabs.peaks (1.64, 1.64, 27.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 42 + HB3 GLN 42 OK 100 100 - 100 HG LEU 101 + HG LEU 101 OK 35 35 - 100 HG2 PRO 30 + HG2 PRO 30 OK 28 28 - 100 Peak 2839 from cnoeabs.peaks (1.76, 1.64, 27.10 ppm; 2.97 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.2-2.8 2846=96, 1.8/2840=58...(12) HG3 PRO 30 + HG2 PRO 30 OK 45 45 100 100 1.8-1.8 1.8=100 HB2 LEU 45 - HG LEU 101 poor 19 44 50 87 3.7-5.2 6839/2.1=36, ~6840=25...(19) HB3 LYS 46 - HG LEU 101 far 2 43 5 - 4.3-6.8 HB2 LEU 45 - HB3 GLN 42 far 0 99 0 - 4.5-5.9 HB2 LYS 32 - HG2 PRO 30 far 0 24 0 - 4.7-7.3 HB3 LYS 46 - HB3 GLN 42 far 0 99 0 - 4.9-8.4 HG2 GLN 42 - HG LEU 101 far 0 46 0 - 5.3-8.0 HB2 PRO 37 - HB3 GLN 42 far 0 65 0 - 7.9-10.3 HB2 PRO 37 - HG2 PRO 30 far 0 24 0 - 9.3-10.5 HD2 LYS 109 - HG LEU 101 far 0 45 0 - 9.6-12.8 HD3 LYS 109 - HG LEU 101 far 0 44 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (1.69, 1.64, 27.10 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.99: * HG3 GLN 42 + HB3 GLN 42 OK 99 100 100 99 2.6-3.0 3.0=92, 1.8/2846=64...(14) HB3 LEU 41 - HB3 GLN 42 poor 17 60 45 64 3.9-6.1 4.2/2835=25, 2824/3.0=12...(12) HG3 GLN 42 - HG LEU 101 poor 9 46 20 - 4.0-7.3 HB3 LEU 77 - HG LEU 101 far 0 25 0 - 7.4-9.4 HB3 LEU 41 - HG LEU 101 far 0 21 0 - 7.8-11.5 Violated in 2 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (6.76, 1.64, 27.10 ppm; 4.82 A): 3 out of 8 assignments used, quality = 1.00: * HE21 GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.1-5.0 4.4=100 HZ PHE 107 + HB3 GLN 42 OK 88 97 90 100 3.8-6.9 4770/3.0=75...(21) HE21 GLN 42 + HG LEU 101 OK 45 46 100 99 3.9-6.2 6789/2.1=81, ~7723=61...(12) H VAL 110 - HB3 GLN 42 far 0 71 0 - 6.4-9.3 H VAL 110 - HG LEU 101 far 0 26 0 - 7.6-8.2 HZ PHE 107 - HG LEU 101 far 0 42 0 - 8.3-9.3 HD22 ASN 99 - HG LEU 101 far 0 45 0 - 9.0-11.2 H LEU 27 - HG2 PRO 30 far 0 43 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.05, 1.76, 33.51 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.9-4.6 2851/1.8=78, 2827/3.0=72...(12) H GLN 42 - HB3 LYS 46 far 0 72 0 - 6.5-8.5 H SER 112 - HG2 GLN 42 far 0 85 0 - 9.0-11.8 Violated in 14 structures by 0.13 A. Peak 2844 from cnoeabs.peaks (3.21, 1.76, 33.51 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 42 + HG2 GLN 42 OK 100 100 100 100 3.1-4.2 3.9=96, 2852/1.8=73...(20) HA GLN 42 + HB3 LYS 46 OK 25 72 50 70 4.7-6.7 1607/966=19...(9) Violated in 4 structures by 0.03 A. Peak 2845 from cnoeabs.peaks (0.92, 1.76, 33.51 ppm; 3.59 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 GLN 42 - HB3 LYS 46 far 7 72 10 - 5.0-7.9 QD2 LEU 41 - HG2 GLN 42 far 0 63 0 - 5.2-8.1 QD1 LEU 41 - HG2 GLN 42 far 0 92 0 - 5.3-8.2 QG2 VAL 49 - HB3 LYS 46 far 0 71 0 - 6.8-9.4 QD1 LEU 27 - HB3 LYS 46 far 0 68 0 - 7.2-9.0 QD1 LEU 41 - HB3 LYS 46 far 0 60 0 - 7.9-10.7 QD2 LEU 27 - HB3 LYS 46 far 0 70 0 - 7.9-9.8 QD2 LEU 41 - HB3 LYS 46 far 0 38 0 - 8.4-10.5 QD2 LEU 27 - HG2 GLN 42 far 0 99 0 - 8.5-10.6 QD1 LEU 27 - HG2 GLN 42 far 0 98 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2846 from cnoeabs.peaks (1.64, 1.76, 33.51 ppm; 3.01 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 41 - HG2 GLN 42 far 4 83 5 - 4.5-8.3 HG LEU 101 - HB3 LYS 46 far 3 57 5 - 4.3-6.8 HB3 GLN 42 - HB3 LYS 46 far 0 72 0 - 4.9-8.4 HG LEU 101 - HG2 GLN 42 far 0 89 0 - 5.3-8.0 HG LEU 51 - HB3 LYS 46 far 0 71 0 - 7.1-8.7 HB3 LEU 41 - HB3 LYS 46 far 0 52 0 - 8.3-10.4 HG LEU 51 - HG2 GLN 42 far 0 100 0 - 8.8-11.0 HG LEU 27 - HB3 LYS 46 far 0 59 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (1.76, 1.76, 33.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 42 + HG2 GLN 42 OK 100 100 - 100 HB3 LYS 46 + HB3 LYS 46 OK 68 68 - 100 Peak 2848 from cnoeabs.peaks (1.69, 1.76, 33.51 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 42 + HG2 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 42 - HB3 LYS 46 far 0 72 0 - 4.2-7.9 HB3 LEU 41 - HG2 GLN 42 far 0 60 0 - 4.5-8.3 HB3 LEU 41 - HB3 LYS 46 far 0 36 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (6.76, 1.76, 33.51 ppm; 3.85 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.7-4.1 3.5=100 HE21 GLN 42 + HB3 LYS 46 OK 54 72 80 95 2.5-7.4 739=32, ~6795=32...(16) HZ PHE 107 - HG2 GLN 42 far 15 97 15 - 5.2-7.0 H VAL 110 - HG2 GLN 42 far 0 71 0 - 5.9-9.0 HZ PHE 107 - HB3 LYS 46 far 0 67 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (6.62, 1.76, 33.51 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 42 + HG2 GLN 42 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 42 + HB3 LYS 46 OK 42 72 60 99 2.5-7.4 6795/1.8=59, 6794/3.5=56...(13) Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (8.05, 1.69, 33.51 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.0-4.6 2843/1.8=75, 2827/3.0=71...(14) H SER 112 - HG3 GLN 42 far 0 85 0 - 9.0-12.1 Violated in 15 structures by 0.10 A. Peak 2852 from cnoeabs.peaks (3.21, 1.69, 33.51 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.1-3.6 3.9=99, 3.0/2840=63...(24) Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (0.92, 1.69, 33.51 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 41 - HG3 GLN 42 far 9 92 10 - 4.6-7.7 QD2 LEU 41 - HG3 GLN 42 far 0 63 0 - 5.1-8.3 QD2 LEU 27 - HG3 GLN 42 far 0 99 0 - 7.4-9.7 QD1 LEU 27 - HG3 GLN 42 far 0 98 0 - 7.9-10.1 QG2 VAL 115 - HG3 GLN 42 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (1.64, 1.69, 33.51 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 101 + HG3 GLN 42 OK 36 89 55 75 4.0-7.3 2.1/6801=30, ~6800=17...(12) HB3 LEU 41 - HG3 GLN 42 poor 17 83 20 - 3.4-8.0 HG LEU 51 - HG3 GLN 42 far 0 100 0 - 7.5-9.9 HG LEU 27 - HG3 GLN 42 far 0 90 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (1.76, 1.69, 33.51 ppm; 2.58 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 42 + HG3 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 45 - HG3 GLN 42 poor 20 99 20 - 3.7-6.0 HB3 LYS 46 - HG3 GLN 42 far 0 99 0 - 4.2-7.9 HB2 PRO 37 - HG3 GLN 42 far 0 65 0 - 8.0-11.3 HD2 LYS 109 - HG3 GLN 42 far 0 100 0 - 9.2-14.4 HD3 LYS 109 - HG3 GLN 42 far 0 99 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (1.69, 1.69, 33.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 42 + HG3 GLN 42 OK 100 100 - 100 Peak 2857 from cnoeabs.peaks (6.76, 1.69, 33.51 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.1-3.5 3.5=100 HZ PHE 107 + HG3 GLN 42 OK 24 97 25 98 4.1-6.9 4770/3.9=41, 3.8/6780=40...(15) H VAL 110 - HG3 GLN 42 far 0 71 0 - 6.4-9.4 Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (6.62, 1.69, 33.51 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (7.50, 3.92, 54.55 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + HA ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 104 - HA ALA 43 far 0 81 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (3.92, 3.92, 54.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 Peak 2861 from cnoeabs.peaks (1.34, 3.92, 54.55 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 46 - HA ALA 43 far 10 100 10 - 4.0-5.4 HG2 LYS 46 - HA ALA 43 far 0 100 0 - 4.8-5.9 QG2 THR 17 - HA ALA 43 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (7.50, 1.34, 17.95 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + QB ALA 43 OK 100 100 100 100 2.0-2.2 959=100, 183/185=35...(16) H GLY 104 - QB ALA 43 far 0 81 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (3.92, 1.34, 17.95 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 34 - QB ALA 43 far 0 89 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (1.34, 1.34, 17.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 2865 from cnoeabs.peaks (7.95, 4.07, 60.94 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HA SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 47 + HA SER 44 OK 35 73 100 48 3.9-5.0 4.6/6819=23, 186/3.6=15...(5) Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (4.07, 4.07, 60.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 2867 from cnoeabs.peaks (3.46, 4.07, 60.94 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 18 - HA SER 44 far 0 76 0 - 8.7-10.2 HD3 PRO 70 - HA SER 44 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (3.50, 4.07, 60.94 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 18 - HA SER 44 far 0 87 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (7.95, 3.46, 62.81 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.6 4.0=100 H ASP 47 - HB2 SER 44 far 0 73 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 2870 from cnoeabs.peaks (4.07, 3.46, 62.81 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (3.46, 3.46, 62.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 2872 from cnoeabs.peaks (3.50, 3.46, 62.81 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB2 SER 44 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 18 - HB2 SER 44 far 0 87 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (7.95, 3.50, 62.81 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + HB3 SER 44 OK 100 100 100 100 2.1-2.8 4.0=100 H ASP 47 - HB3 SER 44 far 0 73 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (4.07, 3.50, 62.81 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (3.46, 3.50, 62.81 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 44 + HB3 SER 44 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 18 - HB3 SER 44 far 0 76 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (3.50, 3.50, 62.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Peak 2877 from cnoeabs.peaks (7.78, 4.59, 54.09 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 48 + HA LEU 45 OK 73 89 95 86 2.9-6.1 208=30, 190/3.6=27...(13) Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (4.59, 4.59, 54.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 Peak 2879 from cnoeabs.peaks (1.75, 4.59, 54.09 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 46 + HA LEU 45 OK 82 100 85 96 5.4-5.9 2939/3.6=68, 966/3.0=34...(13) HB2 ARG 53 - HA LEU 45 far 0 96 0 - 7.8-10.5 HG2 GLN 42 - HA LEU 45 far 0 99 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (1.45, 4.59, 54.09 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LEU 101 - HA LEU 45 far 0 97 0 - 6.9-8.1 HD2 LYS 46 - HA LEU 45 far 0 99 0 - 7.8-8.9 QB ALA 98 - HA LEU 45 far 0 65 0 - 8.5-9.7 QB ALA 14 - HA LEU 45 far 0 92 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (1.97, 4.59, 54.09 ppm; 4.99 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.2 3.6=100 HB2 LYS 46 + HA LEU 45 OK 67 68 100 98 5.4-6.1 2929/3.6=57, 1.8/2879=42...(13) HB2 LEU 41 + HA LEU 45 OK 51 97 60 88 5.9-6.7 2916/4.0=34, 2888/3.0=33...(7) HG LEU 114 - HA LEU 45 far 0 99 0 - 7.6-9.7 HB2 LEU 55 - HA LEU 45 far 0 60 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2882 from cnoeabs.peaks (0.55, 4.59, 54.09 ppm; 3.39 A): 2 out of 3 assignments used, quality = 0.98: * QD2 LEU 45 + HA LEU 45 OK 94 100 100 94 1.9-3.7 4.0=60, 969/3.0=27...(13) QG1 VAL 50 + HA LEU 45 OK 69 96 100 72 2.5-4.4 2906=30, 2896/3.0=19...(8) QD2 LEU 77 - HA LEU 45 far 0 87 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (0.65, 4.59, 54.09 ppm; 4.19 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.9-4.0 4.0=100 QD1 LEU 51 + HA LEU 45 OK 50 76 100 66 3.2-4.3 2897/3.0=28, 2890/3.0=28...(5) QD1 LEU 21 + HA LEU 45 OK 40 98 95 43 4.6-5.8 2904/3.6=23, 2911/4.0=10...(5) QG2 VAL 26 - HA LEU 45 far 0 83 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (7.78, 1.75, 43.18 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.7 4.0=100 H GLY 48 + HB2 LEU 45 OK 72 89 95 86 4.7-7.7 2891/1.8=32, 2877/3.0=27...(12) Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (4.59, 1.75, 43.18 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 47 - HB2 LEU 45 far 0 93 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (1.75, 1.75, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 2887 from cnoeabs.peaks (1.45, 1.75, 43.18 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 101 + HB2 LEU 45 OK 37 97 40 96 4.7-6.6 3.1/6839=50, ~6840=32...(19) HD2 LYS 46 - HB2 LEU 45 far 0 99 0 - 6.7-8.5 QB ALA 98 - HB2 LEU 45 far 0 65 0 - 7.8-9.2 QB ALA 14 - HB2 LEU 45 far 0 92 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (1.97, 1.75, 43.18 ppm; 4.17 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 + HB2 LEU 45 OK 95 97 100 98 3.9-5.1 2916/3.1=32, 2895/1.8=29...(25) HB2 LYS 46 + HB2 LEU 45 OK 39 68 65 89 4.4-6.2 2929/4.3=37, 3.0/2922=34...(13) HG LEU 114 - HB2 LEU 45 far 0 99 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (0.55, 1.75, 43.18 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.2 3.1=100 QG1 VAL 50 + HB2 LEU 45 OK 57 96 65 91 4.6-6.3 2896/1.8=35, 2903/3.0=32...(14) QD2 LEU 77 - HB2 LEU 45 far 0 87 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (0.65, 1.75, 43.18 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.0-2.5 3.1=100 QD1 LEU 51 + HB2 LEU 45 OK 68 76 100 90 3.3-4.6 2897/1.8=30...(18) QD1 LEU 21 - HB2 LEU 45 far 5 98 5 - 5.2-6.3 QG2 VAL 26 - HB2 LEU 45 far 0 83 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (7.78, 1.45, 43.18 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB3 LEU 45 OK 100 100 100 100 3.6-3.7 4.0=100 H GLY 48 + HB3 LEU 45 OK 74 89 95 88 4.0-6.6 2884/1.8=33, 2877/3.0=28...(13) Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (4.59, 1.45, 43.18 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-2.6 3.0=100 HA ASP 47 - HB3 LEU 45 far 0 93 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.75, 1.45, 43.18 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 46 - HB3 LEU 45 far 0 100 0 - 5.8-6.9 HG2 GLN 42 - HB3 LEU 45 far 0 99 0 - 6.5-8.4 HB2 ARG 53 - HB3 LEU 45 far 0 96 0 - 9.3-11.9 HG LEU 117 - HB3 LEU 45 far 0 98 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.45, 1.45, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 2895 from cnoeabs.peaks (1.97, 1.45, 43.18 ppm; 4.37 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 41 + HB3 LEU 45 OK 81 97 85 99 5.2-6.0 2916/3.1=34, 2888/1.8=33...(23) HB2 LYS 46 + HB3 LEU 45 OK 22 68 35 91 5.5-6.9 2929/4.3=41...(10) HG LEU 114 - HB3 LEU 45 far 0 99 0 - 6.0-7.6 HB2 LEU 55 - HB3 LEU 45 far 0 60 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (0.55, 1.45, 43.18 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=100 QG1 VAL 50 + HB3 LEU 45 OK 79 96 90 92 3.7-5.9 2908=36, 2903/3.0=31...(14) QD2 LEU 77 - HB3 LEU 45 far 0 87 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 2897 from cnoeabs.peaks (0.65, 1.45, 43.18 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 51 + HB3 LEU 45 OK 67 76 100 89 2.1-3.2 2890/1.8=29...(20) QD1 LEU 21 - HB3 LEU 45 poor 20 98 20 - 4.9-6.2 QG2 VAL 26 - HB3 LEU 45 far 0 83 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (7.78, 1.97, 25.89 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-3.9 2912/2.1=78, 967/3.0=68...(16) H GLY 48 - HG LEU 45 poor 18 89 20 - 5.4-8.9 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.75, 1.97, 25.89 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 46 - HG LEU 45 far 0 100 0 - 6.3-7.5 HG2 GLN 42 - HG LEU 45 far 0 99 0 - 6.9-9.1 HG LEU 117 - HG LEU 45 far 0 98 0 - 8.3-12.9 HB2 ARG 53 - HG LEU 45 far 0 96 0 - 8.5-12.1 HB2 LEU 117 - HG LEU 45 far 0 83 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.45, 1.97, 25.89 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 101 - HG LEU 45 far 0 97 0 - 7.0-8.7 QB ALA 14 - HG LEU 45 far 0 92 0 - 7.2-9.3 HD2 LYS 46 - HG LEU 45 far 0 99 0 - 8.0-10.4 QB ALA 98 - HG LEU 45 far 0 65 0 - 9.2-11.1 HG3 ARG 57 - HG LEU 45 far 0 89 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.97, 1.97, 25.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 Peak 2903 from cnoeabs.peaks (0.55, 1.97, 25.89 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 50 + HG LEU 45 OK 84 96 100 88 2.3-4.9 2909=24, 2896/3.0=21...(19) QD2 LEU 77 - HG LEU 45 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (0.65, 1.97, 25.89 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 + HG LEU 45 OK 49 98 100 50 3.2-4.3 6754/8269=12...(13) QD1 LEU 51 - HG LEU 45 poor 15 76 20 - 3.8-5.4 QG2 VAL 26 - HG LEU 45 far 0 83 0 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (7.78, 0.55, 21.35 ppm; 4.36 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.3 2912/2.1=82, 4.7=82...(14) H LEU 45 + QG1 VAL 50 OK 69 78 95 93 4.1-6.1 969=40, 3.0/2882=34...(11) H GLY 48 + QD2 LEU 45 OK 67 89 90 84 4.3-6.4 2884/3.1=26, 2891/3.1=26...(11) H GLY 48 - QG1 VAL 50 poor 20 63 75 42 3.8-7.3 8278/4.3=13...(7) Violated in 0 structures by 0.00 A. Peak 2906 from cnoeabs.peaks (4.59, 0.55, 21.35 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 1.9-3.7 4.0=79, 3.0/969=33...(13) HA LEU 45 + QG1 VAL 50 OK 64 78 100 82 2.5-4.4 2882=42, 3.0/2896=23...(9) HA ASP 47 - QG1 VAL 50 far 0 68 0 - 6.4-8.5 HA ASP 47 - QD2 LEU 45 far 0 93 0 - 6.6-8.6 HA TRP 20 - QG1 VAL 50 far 0 78 0 - 8.5-10.6 HA TRP 20 - QD2 LEU 45 far 0 100 0 - 9.1-10.4 HA GLU 69 - QG1 VAL 50 far 0 66 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2907 from cnoeabs.peaks (1.75, 0.55, 21.35 ppm; 3.74 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 ARG 53 + QG1 VAL 50 OK 54 71 85 89 3.7-6.2 6046/3.2=42, ~6047=30...(9) HB2 LEU 45 + QG1 VAL 50 OK 24 78 35 88 4.6-6.3 1.8/2896=29, 3.0/2903=27...(14) HB3 LYS 46 - QD2 LEU 45 far 0 100 0 - 5.7-7.3 HG2 GLN 42 - QD2 LEU 45 far 0 99 0 - 6.0-8.1 HG LEU 117 - QD2 LEU 45 far 0 98 0 - 6.1-9.1 HB2 ARG 53 - QD2 LEU 45 far 0 96 0 - 6.5-9.0 HB3 LYS 46 - QG1 VAL 50 far 0 78 0 - 6.8-8.7 HB2 LEU 117 - QD2 LEU 45 far 0 83 0 - 6.9-8.5 HG LEU 117 - QG1 VAL 50 far 0 74 0 - 7.3-10.0 HB2 LEU 117 - QG1 VAL 50 far 0 58 0 - 8.4-9.9 HG2 GLN 42 - QG1 VAL 50 far 0 76 0 - 9.1-11.0 HG3 PRO 30 - QG1 VAL 50 far 0 73 0 - 9.2-11.2 HB VAL 66 - QG1 VAL 50 far 0 76 0 - 9.2-11.0 HG3 PRO 30 - QD2 LEU 45 far 0 97 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (1.45, 0.55, 21.35 ppm; 3.82 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 45 + QG1 VAL 50 OK 57 78 80 90 3.7-5.9 2896=38, 3.0/2903=28...(14) HB3 LEU 101 - QD2 LEU 45 far 5 97 5 - 4.7-7.7 QB ALA 14 - QD2 LEU 45 far 0 92 0 - 5.6-7.7 HG3 ARG 57 - QG1 VAL 50 far 0 63 0 - 5.9-9.7 HG LEU 24 - QG1 VAL 50 far 0 78 0 - 6.4-9.6 QB ALA 98 - QD2 LEU 45 far 0 65 0 - 7.3-9.4 QB ALA 14 - QG1 VAL 50 far 0 66 0 - 7.5-9.9 HG LEU 24 - QD2 LEU 45 far 0 100 0 - 7.7-9.9 HG3 ARG 57 - QD2 LEU 45 far 0 89 0 - 7.7-11.4 HD2 LYS 46 - QD2 LEU 45 far 0 99 0 - 8.2-9.5 HB3 LEU 101 - QG1 VAL 50 far 0 72 0 - 8.2-10.5 HD2 LYS 46 - QG1 VAL 50 far 0 75 0 - 8.5-11.4 QB ALA 98 - QG1 VAL 50 far 0 44 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2909 from cnoeabs.peaks (1.97, 0.55, 21.35 ppm; 3.40 A): 3 out of 11 assignments used, quality = 1.00: * HG LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QD2 LEU 45 OK 89 97 100 92 2.1-4.7 2916/2.1=31, ~8269=22...(24) HG LEU 45 + QG1 VAL 50 OK 65 78 95 88 2.3-4.9 2903=39, 3.0/2896=19...(17) HG LEU 114 - QD2 LEU 45 poor 18 99 55 32 3.6-5.4 2916/2.1=9, 6933/6842=7...(7) HB2 LEU 41 - QG1 VAL 50 far 4 72 5 - 4.7-7.5 HB2 LYS 46 - QG1 VAL 50 far 0 46 0 - 6.2-9.1 HB2 LYS 46 - QD2 LEU 45 far 0 68 0 - 6.2-7.4 HG LEU 114 - QG1 VAL 50 far 0 75 0 - 6.7-8.4 HB2 LEU 55 - QG1 VAL 50 far 0 40 0 - 6.9-8.1 HB2 LEU 55 - QD2 LEU 45 far 0 60 0 - 7.4-9.3 HB3 PRO 68 - QG1 VAL 50 far 0 72 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (0.55, 0.55, 21.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QG1 VAL 50 + QG1 VAL 50 OK 71 71 - 100 Peak 2911 from cnoeabs.peaks (0.65, 0.55, 21.35 ppm; 2.54 A): 5 out of 10 assignments used, quality = 1.00: * QD1 LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 51 + QD2 LEU 45 OK 49 76 95 68 2.6-4.6 2.1/6842=17, 2.1/6845=12...(17) QD1 LEU 21 + QG1 VAL 50 OK 40 74 100 54 1.9-3.4 8282/2.1=13, 2.1/6511=13...(13) QD1 LEU 21 + QD2 LEU 45 OK 38 98 100 38 2.0-3.4 2904/2.1=14, 6416/8283=8...(10) QG2 VAL 26 + QG1 VAL 50 OK 35 58 100 60 1.8-3.7 8282/2.1=13, 2.1/8535=13...(16) QD1 LEU 45 - QG1 VAL 50 poor 20 78 25 - 2.6-5.0 QG2 VAL 26 - QD2 LEU 45 far 4 83 5 - 3.8-5.4 QD1 LEU 51 - QG1 VAL 50 far 0 52 0 - 4.3-5.6 QD2 LEU 24 - QG1 VAL 50 far 0 62 0 - 6.6-8.5 QD2 LEU 24 - QD2 LEU 45 far 0 87 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (7.78, 0.65, 25.76 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.0 970=87, 2898/2.1=64...(13) H GLY 48 - QD1 LEU 45 far 0 89 0 - 5.7-7.8 Violated in 1 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (4.59, 0.65, 25.76 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.9-4.0 4.0=100 HA ASP 47 - QD1 LEU 45 far 0 93 0 - 8.0-8.9 HA TRP 20 - QD1 LEU 45 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (1.75, 0.65, 25.76 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-2.5 3.1=100 HG2 GLN 42 - QD1 LEU 45 poor 20 99 20 - 4.5-6.5 HB3 LYS 46 - QD1 LEU 45 far 0 100 0 - 5.9-7.3 HB2 LEU 117 - QD1 LEU 45 far 0 83 0 - 6.5-9.4 HG LEU 117 - QD1 LEU 45 far 0 98 0 - 7.0-10.0 HB2 ARG 53 - QD1 LEU 45 far 0 96 0 - 8.5-10.8 HD2 LYS 109 - QD1 LEU 45 far 0 98 0 - 9.2-12.3 HD3 LYS 109 - QD1 LEU 45 far 0 96 0 - 9.5-13.1 HG3 PRO 30 - QD1 LEU 45 far 0 97 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.45, 0.65, 25.76 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 101 + QD1 LEU 45 OK 33 97 40 87 4.4-7.5 3.1/7707=18, ~6840=16...(19) QB ALA 14 - QD1 LEU 45 far 0 92 0 - 5.2-6.2 HD2 LYS 46 - QD1 LEU 45 far 0 99 0 - 7.5-9.4 QB ALA 98 - QD1 LEU 45 far 0 65 0 - 7.5-9.2 HG3 ARG 57 - QD1 LEU 45 far 0 89 0 - 9.0-13.2 HG LEU 24 - QD1 LEU 45 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (1.97, 0.65, 25.76 ppm; 3.07 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QD1 LEU 45 OK 92 97 100 95 1.9-2.8 3.1/6754=26...(27) HG LEU 114 + QD1 LEU 45 OK 28 99 80 35 3.0-5.4 4773/4780=9, 4788/4797=7...(9) HB2 LYS 46 - QD1 LEU 45 far 0 68 0 - 5.7-7.4 HB2 LEU 55 - QD1 LEU 45 far 0 60 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (0.55, 0.65, 25.76 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 50 - QD1 LEU 45 poor 15 96 25 62 2.6-5.0 2903/2.1=16, 2896/3.1=10...(14) QD2 LEU 77 - QD1 LEU 45 far 0 87 0 - 8.2-9.2 HG12 ILE 34 - QD1 LEU 45 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (0.65, 0.65, 25.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 Peak 2919 from cnoeabs.peaks (6.90, 3.64, 60.95 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 46 + HA LYS 46 OK 100 100 100 100 2.7-2.8 2.9=100 QE TYR 102 + HA LYS 46 OK 23 63 40 92 4.4-5.9 2.2/6853=39, 4822/3.0=29...(16) HE22 GLN 103 - HA LYS 46 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2920 from cnoeabs.peaks (3.64, 3.64, 60.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 46 + HA LYS 46 OK 100 100 - 100 Peak 2921 from cnoeabs.peaks (2.00, 3.64, 60.95 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 45 - HA LYS 46 far 0 68 0 - 6.2-6.7 HB2 LEU 41 - HA LYS 46 far 0 92 0 - 8.0-9.4 HB3 GLN 103 - HA LYS 46 far 0 92 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (1.75, 3.64, 60.95 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 45 + HA LYS 46 OK 96 100 100 96 4.2-4.6 6839/6859=44, 192/2.9=33...(21) HG2 GLN 42 - HA LYS 46 far 0 99 0 - 5.9-8.0 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (1.33, 3.64, 60.95 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.2-3.2 3.9=74, 2.9/2926=36...(30) * HG2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.5-3.6 3.9=74, 2.9/2926=36...(29) QB ALA 43 - HA LYS 46 far 0 100 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (1.33, 3.64, 60.95 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.2-3.2 3.9=74, 2.9/2926=36...(30) HG2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.5-3.6 3.9=74, 2.9/2926=36...(29) QB ALA 43 - HA LYS 46 far 0 100 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (1.46, 3.64, 60.95 ppm; 4.12 A): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 46 + HA LYS 46 OK 100 100 100 100 4.2-5.1 1.8/2926=62, 2970=60...(27) HB3 LEU 45 + HA LYS 46 OK 97 99 100 99 4.4-5.1 6840/6859=54...(19) HB3 LEU 101 + HA LYS 46 OK 71 85 85 98 4.4-6.7 3.1/6859=68, 3.0/6860=66...(16) Violated in 1 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (1.53, 3.64, 60.95 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HA LYS 46 OK 100 100 100 100 4.2-4.7 2980=97, 1.8/2970=74...(29) Violated in 1 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (6.90, 2.00, 33.20 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.2-3.2 973=72, 2939/1.8=70...(26) QE TYR 102 - HB2 LYS 46 poor 13 63 20 - 3.8-6.5 HE22 GLN 103 - HB2 LYS 46 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (3.64, 2.00, 33.20 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 41 - HB2 LYS 46 far 0 99 0 - 7.7-8.9 HA ILE 80 - HB2 LYS 46 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2931 from cnoeabs.peaks (2.00, 2.00, 33.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 46 + HB2 LYS 46 OK 100 100 - 100 HB2 MET 11 + HB2 MET 11 OK 88 88 - 100 Peak 2932 from cnoeabs.peaks (1.75, 2.00, 33.20 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 42 - HB2 LYS 46 far 5 99 5 - 4.2-9.0 HB2 LEU 45 - HB2 LYS 46 far 0 100 0 - 4.4-6.2 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (1.33, 2.00, 33.20 ppm; 3.48 A): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 43 + HB2 LYS 46 OK 87 100 90 97 3.9-5.2 2.1/6805=51...(19) Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (1.33, 2.00, 33.20 ppm; 3.48 A): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 43 + HB2 LYS 46 OK 87 100 90 97 3.9-5.2 2.1/6805=51...(19) Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (1.46, 2.00, 33.20 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.6-3.8 3.5=100 HB3 LEU 45 - HB2 LYS 46 far 0 99 0 - 5.5-6.9 HB3 LEU 101 - HB2 LYS 46 far 0 85 0 - 6.3-8.6 QB ALA 14 - HB2 MET 11 far 0 93 0 - 7.5-9.4 Violated in 2 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (1.53, 2.00, 33.20 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.0-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (2.65, 2.00, 33.20 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 3.6-4.9 4.7=100 HG2 GLN 103 - HB2 LYS 46 far 0 96 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (2.54, 2.00, 33.20 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 3.5-4.6 4.7=100 HG3 GLN 103 - HB2 LYS 46 far 0 83 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (6.90, 1.75, 33.20 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.1-3.0 2929/1.8=73, 4.0=63...(26) QE TYR 102 - HB3 LYS 46 poor 16 63 25 - 3.8-6.1 H LYS 46 - HG2 GLN 42 far 0 72 0 - 5.4-7.3 QE TYR 102 - HG2 GLN 42 far 0 38 0 - 9.0-11.2 HE22 GLN 103 - HB3 LYS 46 far 0 100 0 - 9.5-12.6 HE22 GLN 103 - HG2 GLN 42 far 0 72 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (3.64, 1.75, 33.20 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 46 - HG2 GLN 42 far 0 72 0 - 5.9-8.0 HA LEU 41 - HG2 GLN 42 far 0 70 0 - 6.4-7.8 HA LEU 41 - HB3 LYS 46 far 0 99 0 - 7.1-9.1 HA LEU 111 - HG2 GLN 42 far 0 34 0 - 7.6-10.1 HA ILE 80 - HB3 LYS 46 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (2.00, 1.75, 33.20 ppm; 2.91 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 46 - HG2 GLN 42 far 4 72 5 - 4.2-9.0 HB2 LEU 41 - HG2 GLN 42 far 0 60 0 - 5.3-8.3 HG LEU 45 - HB3 LYS 46 far 0 68 0 - 6.3-7.5 HG LEU 45 - HG2 GLN 42 far 0 41 0 - 6.9-9.1 HB2 LEU 41 - HB3 LYS 46 far 0 92 0 - 7.9-10.0 HG LEU 114 - HG2 GLN 42 far 0 56 0 - 8.3-11.0 HB3 GLN 103 - HG2 GLN 42 far 0 60 0 - 8.5-10.0 HB3 GLN 103 - HB3 LYS 46 far 0 92 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (1.75, 1.75, 33.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 46 + HB3 LYS 46 OK 100 100 - 100 HG2 GLN 42 + HG2 GLN 42 OK 68 68 - 100 Peak 2943 from cnoeabs.peaks (1.33, 1.75, 33.20 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: HG3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 43 + HB3 LYS 46 OK 73 100 75 97 4.1-5.5 2.1/6865=36, ~6805=33...(20) QB ALA 43 - HG2 GLN 42 far 11 70 15 - 4.4-6.3 HG3 LYS 46 - HG2 GLN 42 far 0 72 0 - 5.2-8.3 HG2 LYS 46 - HG2 GLN 42 far 0 72 0 - 6.8-9.1 QG2 THR 17 - HG2 GLN 42 far 0 72 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2944 from cnoeabs.peaks (1.33, 1.75, 33.20 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: * HG3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 43 + HB3 LYS 46 OK 73 100 75 97 4.1-5.5 2.1/6865=36, ~6805=33...(20) QB ALA 43 - HG2 GLN 42 far 11 70 15 - 4.4-6.3 HG3 LYS 46 - HG2 GLN 42 far 0 72 0 - 5.2-8.3 HG2 LYS 46 - HG2 GLN 42 far 0 72 0 - 6.8-9.1 QG2 THR 17 - HG2 GLN 42 far 0 72 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (1.46, 1.75, 33.20 ppm; 3.69 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.6-3.9 3.5=100 HB3 LEU 101 - HG2 GLN 42 far 5 54 10 - 5.0-8.7 HD2 LYS 46 - HG2 GLN 42 far 0 72 0 - 5.3-9.9 HB3 LEU 45 - HB3 LYS 46 far 0 99 0 - 5.8-6.9 HB3 LEU 45 - HG2 GLN 42 far 0 68 0 - 6.5-8.4 HB3 LEU 101 - HB3 LYS 46 far 0 85 0 - 6.6-9.5 QB ALA 14 - HG2 GLN 42 far 0 69 0 - 6.7-8.6 HG2 LYS 109 - HG2 GLN 42 far 0 49 0 - 8.1-12.5 Violated in 3 structures by 0.01 A. Peak 2946 from cnoeabs.peaks (1.53, 1.75, 33.20 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.0-3.0 3.5=100 HD3 LYS 46 - HG2 GLN 42 far 4 72 5 - 5.0-9.1 HG3 LYS 109 - HG2 GLN 42 far 0 51 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (2.65, 1.75, 33.20 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 3.6-4.8 4.7=100 HE2 LYS 46 - HG2 GLN 42 far 0 72 0 - 6.5-10.7 HG2 GLN 103 - HB3 LYS 46 far 0 96 0 - 8.5-11.3 HG2 GLN 103 - HG2 GLN 42 far 0 64 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (2.54, 1.75, 33.20 ppm; 5.25 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.7-4.6 4.7=100 HE3 LYS 46 - HG2 GLN 42 far 0 72 0 - 7.3-10.9 HG3 GLN 103 - HB3 LYS 46 far 0 83 0 - 8.2-10.5 HB3 ASP 36 - HG2 GLN 42 far 0 67 0 - 8.6-12.5 HG3 GLN 103 - HG2 GLN 42 far 0 52 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (6.90, 1.33, 24.73 ppm; 4.15 A): 4 out of 7 assignments used, quality = 1.00: H LYS 46 + HG3 LYS 46 OK 100 100 100 100 3.7-4.5 2929/2.9=75, 2939/2.9=74...(21) * H LYS 46 + HG2 LYS 46 OK 100 100 100 100 4.1-4.6 2929/2.9=75, 2939/2.9=74...(21) QE TYR 102 + HG2 LYS 46 OK 63 63 100 100 2.0-3.9 2.2/4820=41, 4822/2.9=39...(19) QE TYR 102 + HG3 LYS 46 OK 63 63 100 100 2.5-5.0 2.2/4820=41, 4822/2.9=39...(19) HE22 GLN 103 - HG3 LYS 46 far 0 100 0 - 6.9-9.9 HE22 GLN 103 - HG2 LYS 46 far 0 100 0 - 7.5-11.5 HZ3 TRP 20 - HG3 LYS 119 far 0 89 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (3.64, 1.33, 24.73 ppm; 3.86 A): 2 out of 9 assignments used, quality = 1.00: HA LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.2 3.9=97, 2926/2.9=45...(30) * HA LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.5-3.6 3.9=97, 2926/2.9=45...(29) HA VAL 115 - HG3 LYS 119 far 7 69 10 - 4.1-6.8 HA ILE 80 - HG2 LYS 46 far 0 100 0 - 8.5-10.5 HA LEU 41 - HG3 LYS 46 far 0 99 0 - 8.6-10.5 HA ILE 80 - HG3 LYS 46 far 0 100 0 - 8.9-10.2 HA LEU 41 - HG2 LYS 46 far 0 99 0 - 9.4-10.9 HA LEU 111 - HG3 LYS 119 far 0 46 0 - 9.9-13.1 HD2 PRO 70 - HG2 LYS 46 far 0 68 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (2.00, 1.33, 24.73 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLN 103 - HG3 LYS 46 far 0 92 0 - 7.0-9.0 HG LEU 45 - HG3 LYS 46 far 0 68 0 - 7.4-9.4 HB3 GLN 103 - HG2 LYS 46 far 0 92 0 - 7.6-10.6 HB2 LEU 41 - HG3 LYS 46 far 0 92 0 - 8.5-11.2 HG LEU 45 - HG2 LYS 46 far 0 68 0 - 8.6-9.2 HG LEU 114 - HG3 LYS 119 far 0 73 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (1.75, 1.33, 24.73 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 42 - HG3 LYS 46 far 0 99 0 - 5.2-8.3 HB2 LEU 45 - HG3 LYS 46 far 0 100 0 - 5.5-7.2 HB2 LEU 45 - HG2 LYS 46 far 0 100 0 - 6.5-7.4 HG2 GLN 42 - HG2 LYS 46 far 0 99 0 - 6.8-9.1 HG LEU 117 - HG3 LYS 119 far 0 84 0 - 7.2-10.5 HB2 LEU 117 - HG3 LYS 119 far 0 65 0 - 7.8-9.9 HB2 GLU 75 - HG2 LYS 46 far 0 73 0 - 9.1-12.1 HB2 GLU 75 - HG3 LYS 46 far 0 73 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 * HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Peak 2954 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Reference assignment not found: HG3 LYS 46 - HG2 LYS 46 Peak 2955 from cnoeabs.peaks (1.46, 1.33, 24.73 ppm; 2.62 A): 3 out of 11 assignments used, quality = 1.00: HD2 LYS 46 + HG3 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) * HD2 LYS 46 + HG2 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) HG2 LYS 119 + HG3 LYS 119 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LEU 101 - HG2 LYS 46 far 0 85 0 - 5.8-9.0 HB3 LEU 101 - HG3 LYS 46 far 0 85 0 - 5.9-7.8 HB3 LEU 45 - HG3 LYS 46 far 0 99 0 - 6.5-7.6 HB3 LEU 45 - HG2 LYS 46 far 0 99 0 - 6.9-8.0 HB3 LEU 58 - HG3 LYS 119 far 0 49 0 - 9.2-12.4 HB2 LEU 93 - HG3 LYS 119 far 0 88 0 - 9.2-11.7 HB3 LEU 91 - HG3 LYS 119 far 0 49 0 - 9.2-10.7 HB3 GLU 75 - HG2 LYS 46 far 0 99 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (1.53, 1.33, 24.73 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 * HD3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 114 - HG3 LYS 119 far 0 51 0 - 8.4-11.2 HG12 ILE 124 - HG3 LYS 119 far 0 60 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (2.65, 1.33, 24.73 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.2-3.9 3.9=98, 2992/2.9=46...(18) HE2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.9 3.9=98, 2992/2.9=46...(18) HB3 ASP 123 - HG3 LYS 119 far 0 87 0 - 5.8-7.9 HG2 GLN 103 - HG2 LYS 46 far 0 96 0 - 6.1-10.7 HG2 GLN 103 - HG3 LYS 46 far 0 96 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (2.54, 1.33, 24.73 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.0-3.5 3.9=91, 3002/2.9=47...(20) HE3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.1-3.9 3.9=91, 3002/2.9=47...(20) HG3 GLN 103 - HG3 LYS 46 far 0 83 0 - 5.9-7.7 HG3 GLN 103 - HG2 LYS 46 far 0 83 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (6.90, 1.33, 24.73 ppm; 4.15 A): 4 out of 7 assignments used, quality = 1.00: * H LYS 46 + HG3 LYS 46 OK 100 100 100 100 3.7-4.5 2929/2.9=75, 2939/2.9=74...(21) H LYS 46 + HG2 LYS 46 OK 100 100 100 100 4.1-4.6 2929/2.9=75, 2939/2.9=74...(21) QE TYR 102 + HG2 LYS 46 OK 63 63 100 100 2.0-3.9 2.2/4820=41, 4822/2.9=39...(19) QE TYR 102 + HG3 LYS 46 OK 63 63 100 100 2.5-5.0 2.2/4820=41, 4822/2.9=39...(19) HE22 GLN 103 - HG3 LYS 46 far 0 100 0 - 6.9-9.9 HE22 GLN 103 - HG2 LYS 46 far 0 100 0 - 7.5-11.5 HZ3 TRP 20 - HG3 LYS 119 far 0 89 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (3.64, 1.33, 24.73 ppm; 3.86 A): 2 out of 9 assignments used, quality = 1.00: * HA LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.2 3.9=97, 2926/2.9=45...(30) HA LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.5-3.6 3.9=97, 2926/2.9=45...(29) HA VAL 115 - HG3 LYS 119 far 7 69 10 - 4.1-6.8 HA ILE 80 - HG2 LYS 46 far 0 100 0 - 8.5-10.5 HA LEU 41 - HG3 LYS 46 far 0 99 0 - 8.6-10.5 HA ILE 80 - HG3 LYS 46 far 0 100 0 - 8.9-10.2 HA LEU 41 - HG2 LYS 46 far 0 99 0 - 9.4-10.9 HA LEU 111 - HG3 LYS 119 far 0 46 0 - 9.9-13.1 HD2 PRO 70 - HG2 LYS 46 far 0 68 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (2.00, 1.33, 24.73 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLN 103 - HG3 LYS 46 far 0 92 0 - 7.0-9.0 HG LEU 45 - HG3 LYS 46 far 0 68 0 - 7.4-9.4 HB3 GLN 103 - HG2 LYS 46 far 0 92 0 - 7.6-10.6 HB2 LEU 41 - HG3 LYS 46 far 0 92 0 - 8.5-11.2 HG LEU 45 - HG2 LYS 46 far 0 68 0 - 8.6-9.2 HG LEU 114 - HG3 LYS 119 far 0 73 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (1.75, 1.33, 24.73 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 42 - HG3 LYS 46 far 0 99 0 - 5.2-8.3 HB2 LEU 45 - HG3 LYS 46 far 0 100 0 - 5.5-7.2 HB2 LEU 45 - HG2 LYS 46 far 0 100 0 - 6.5-7.4 HG2 GLN 42 - HG2 LYS 46 far 0 99 0 - 6.8-9.1 HG LEU 117 - HG3 LYS 119 far 0 84 0 - 7.2-10.5 HB2 LEU 117 - HG3 LYS 119 far 0 65 0 - 7.8-9.9 HB2 GLU 75 - HG2 LYS 46 far 0 73 0 - 9.1-12.1 HB2 GLU 75 - HG3 LYS 46 far 0 73 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Reference assignment not found: HG2 LYS 46 - HG3 LYS 46 Peak 2964 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Peak 2965 from cnoeabs.peaks (1.46, 1.33, 24.73 ppm; 2.62 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 46 + HG3 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) HD2 LYS 46 + HG2 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) HG2 LYS 119 + HG3 LYS 119 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LEU 101 - HG2 LYS 46 far 0 85 0 - 5.8-9.0 HB3 LEU 101 - HG3 LYS 46 far 0 85 0 - 5.9-7.8 HB3 LEU 45 - HG3 LYS 46 far 0 99 0 - 6.5-7.6 HB3 LEU 45 - HG2 LYS 46 far 0 99 0 - 6.9-8.0 HB3 LEU 58 - HG3 LYS 119 far 0 49 0 - 9.2-12.4 HB2 LEU 93 - HG3 LYS 119 far 0 88 0 - 9.2-11.7 HB3 LEU 91 - HG3 LYS 119 far 0 49 0 - 9.2-10.7 HB3 GLU 75 - HG2 LYS 46 far 0 99 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (1.53, 1.33, 24.73 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 114 - HG3 LYS 119 far 0 51 0 - 8.4-11.2 HG12 ILE 124 - HG3 LYS 119 far 0 60 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (2.65, 1.33, 24.73 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.2-3.9 3.9=98, 2992/2.9=46...(18) * HE2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.9 3.9=98, 2992/2.9=46...(18) HB3 ASP 123 - HG3 LYS 119 far 0 87 0 - 5.8-7.9 HG2 GLN 103 - HG2 LYS 46 far 0 96 0 - 6.1-10.7 HG2 GLN 103 - HG3 LYS 46 far 0 96 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (2.54, 1.33, 24.73 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.0-3.5 3.9=91, 3002/2.9=47...(20) * HE3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.1-3.9 3.9=91, 3002/2.9=47...(20) HG3 GLN 103 - HG3 LYS 46 far 0 83 0 - 5.9-7.7 HG3 GLN 103 - HG2 LYS 46 far 0 83 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (3.64, 1.46, 29.42 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 46 + HD2 LYS 46 OK 100 100 100 100 4.2-5.1 5.2=85, 2926/1.8=84...(27) HA LEU 41 - HD2 LYS 46 far 0 99 0 - 8.4-11.3 HD2 PRO 70 - HD2 LYS 46 far 0 68 0 - 10.0-14.0 Violated in 1 structures by 0.01 A. Peak 2971 from cnoeabs.peaks (2.00, 1.46, 29.42 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.6-3.8 3.5=100 HB3 GLN 103 - HD2 LYS 46 far 0 92 0 - 7.1-10.2 HG LEU 45 - HD2 LYS 46 far 0 68 0 - 8.0-10.4 HB2 LEU 41 - HD2 LYS 46 far 0 92 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (1.75, 1.46, 29.42 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.6-3.9 3.5=100 HG2 GLN 42 - HD2 LYS 46 far 5 99 5 - 5.3-9.9 HB2 LEU 45 - HD2 LYS 46 far 0 100 0 - 6.7-8.5 HB2 GLU 75 - HD2 LYS 46 far 0 73 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (1.33, 1.46, 29.42 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 43 - HD2 LYS 46 far 10 100 10 - 3.9-6.1 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (1.33, 1.46, 29.42 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 43 - HD2 LYS 46 far 10 100 10 - 3.9-6.1 Violated in 0 structures by 0.00 A. Peak 2975 from cnoeabs.peaks (1.46, 1.46, 29.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 46 + HD2 LYS 46 OK 100 100 - 100 Peak 2976 from cnoeabs.peaks (1.53, 1.46, 29.42 ppm; 2.61 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (2.65, 1.46, 29.42 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 103 - HD2 LYS 46 far 0 96 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (2.54, 1.46, 29.42 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 103 - HD2 LYS 46 far 0 83 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (3.64, 1.53, 29.42 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 46 + HD3 LYS 46 OK 100 100 100 100 4.2-4.7 2926=100, 2970/1.8=75...(29) HA LEU 41 - HD3 LYS 46 far 0 99 0 - 9.0-10.4 Violated in 1 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (2.00, 1.53, 29.42 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.0-3.3 3.5=100 HB3 GLN 103 - HD3 LYS 46 far 0 92 0 - 8.4-10.3 HG LEU 45 - HD3 LYS 46 far 0 68 0 - 8.6-9.8 HB2 LEU 41 - HD3 LYS 46 far 0 92 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.75, 1.53, 29.42 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.0-3.0 3.5=100 HG2 GLN 42 - HD3 LYS 46 far 5 99 5 - 5.0-9.1 HB2 LEU 45 - HD3 LYS 46 far 0 100 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.33, 1.53, 29.42 ppm; 3.11 A): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 * HG2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 43 + HD3 LYS 46 OK 43 100 50 87 4.1-5.3 2.1/6803=33, ~6866=22...(15) Violated in 0 structures by 0.00 A. Peak 2984 from cnoeabs.peaks (1.33, 1.53, 29.42 ppm; 3.11 A): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 43 + HD3 LYS 46 OK 43 100 50 87 4.1-5.3 2.1/6803=33, ~6866=22...(15) Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (1.46, 1.53, 29.42 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HD3 LYS 46 far 0 99 0 - 7.9-8.8 HB3 LEU 101 - HD3 LYS 46 far 0 85 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (1.53, 1.53, 29.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HD3 LYS 46 OK 100 100 - 100 Peak 2987 from cnoeabs.peaks (2.65, 1.53, 29.42 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 103 - HD3 LYS 46 far 0 96 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 2988 from cnoeabs.peaks (2.54, 1.53, 29.42 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 103 - HD3 LYS 46 far 0 83 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (2.00, 2.65, 41.63 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 46 + HE2 LYS 46 OK 100 100 100 100 3.6-4.9 4.7=100 HB3 GLN 103 - HE2 LYS 46 far 0 92 0 - 6.5-10.2 Violated in 2 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (1.75, 2.65, 41.63 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 3.6-4.8 4.7=97, 3002/1.8=85...(20) HG2 GLN 42 - HE2 LYS 46 far 0 99 0 - 6.5-10.7 HB2 LEU 45 - HE2 LYS 46 far 0 100 0 - 8.2-9.7 HB2 GLU 75 - HE2 LYS 46 far 0 73 0 - 9.2-14.3 Violated in 4 structures by 0.01 A. Peak 2993 from cnoeabs.peaks (1.33, 2.65, 41.63 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.2-3.9 3.9=67, 3004/1.8=36...(18) HG3 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.5-3.9 3.9=67, 3004/1.8=36...(18) QB ALA 43 - HE2 LYS 46 far 0 100 0 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 2994 from cnoeabs.peaks (1.33, 2.65, 41.63 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.2-3.9 3.9=67, 3004/1.8=36...(18) * HG3 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.5-3.9 3.9=67, 3004/1.8=36...(18) QB ALA 43 - HE2 LYS 46 far 0 100 0 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (1.46, 2.65, 41.63 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 46 + HE2 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 101 - HE2 LYS 46 far 0 85 0 - 8.0-11.0 HB3 LEU 45 - HE2 LYS 46 far 0 99 0 - 9.1-10.5 HB3 GLU 75 - HE2 LYS 46 far 0 99 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 2996 from cnoeabs.peaks (1.53, 2.65, 41.63 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (2.65, 2.65, 41.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 46 + HE2 LYS 46 OK 100 100 - 100 Peak 2998 from cnoeabs.peaks (2.54, 2.65, 41.63 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 103 - HE2 LYS 46 far 0 83 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (3.64, 2.54, 41.63 ppm; 5.17 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 46 + HE3 LYS 46 OK 100 100 100 100 4.5-5.3 3.0/3002=80, 3.0/3001=77...(17) HD2 PRO 70 - HE2 LYS 65 far 0 40 0 - 7.7-10.9 HA ILE 80 - HE2 LYS 65 far 0 69 0 - 8.3-15.0 HD2 PRO 70 - HE3 LYS 46 far 0 68 0 - 9.6-13.8 HA ILE 80 - HE3 LYS 46 far 0 100 0 - 9.6-12.3 Violated in 5 structures by 0.01 A. Peak 3001 from cnoeabs.peaks (2.00, 2.54, 41.63 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 3.5-4.6 4.7=93, 1.8/3002=83...(22) HG2 PRO 68 - HE2 LYS 65 far 3 54 5 - 5.9-10.8 HB3 GLN 103 - HE3 LYS 46 far 0 92 0 - 6.1-9.9 HB3 PRO 68 - HE2 LYS 65 far 0 58 0 - 7.9-12.3 HG LEU 45 - HE3 LYS 46 far 0 68 0 - 10.0-11.3 Violated in 1 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (1.75, 2.54, 41.63 ppm; 4.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.7-4.6 4.7=82, 1.8/3001=73...(22) HB VAL 66 - HE2 LYS 65 far 0 69 0 - 6.0-7.5 HB2 GLU 75 - HE2 LYS 65 far 0 44 0 - 6.2-11.3 HG2 GLN 42 - HE3 LYS 46 far 0 99 0 - 7.3-10.9 HB2 LEU 45 - HE3 LYS 46 far 0 100 0 - 8.1-9.2 HB2 GLU 75 - HE3 LYS 46 far 0 73 0 - 8.4-12.8 HG2 ARG 71 - HE2 LYS 65 far 0 66 0 - 10.0-15.6 Violated in 7 structures by 0.02 A. Peak 3003 from cnoeabs.peaks (1.33, 2.54, 41.63 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.0-3.5 3.9=65, 2.9/3002=37...(20) HG3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.1-3.9 3.9=65, 2.9/3002=37...(20) QB ALA 43 - HE3 LYS 46 far 0 100 0 - 5.5-7.3 HB3 LEU 84 - HE2 LYS 65 far 0 52 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (1.33, 2.54, 41.63 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.0-3.5 3.9=65, 2.9/3002=37...(20) * HG3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.1-3.9 3.9=65, 2.9/3002=37...(20) QB ALA 43 - HE3 LYS 46 far 0 100 0 - 5.5-7.3 HB3 LEU 84 - HE2 LYS 65 far 0 52 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (1.46, 2.54, 41.63 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 65 + HE2 LYS 65 OK 58 58 100 100 2.2-3.0 3.0=100 HD3 LYS 65 + HE2 LYS 65 OK 58 58 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 66 0 - 6.0-9.8 HB3 LEU 101 - HE3 LYS 46 far 0 85 0 - 7.7-10.2 HB3 LEU 45 - HE3 LYS 46 far 0 99 0 - 8.6-10.2 HB3 GLU 75 - HE3 LYS 46 far 0 99 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (1.53, 2.54, 41.63 ppm; 3.67 A): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 65 + HE2 LYS 65 OK 50 57 90 97 2.3-5.3 5.0=40, 3653/1.8=20...(25) HB2 LYS 65 + HE2 LYS 65 OK 44 57 80 97 2.7-5.5 5.0=40, 3652/1.8=20...(24) Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (2.65, 2.54, 41.63 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 103 - HE3 LYS 46 far 0 96 0 - 5.3-9.9 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (2.54, 2.54, 41.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HE3 LYS 46 OK 100 100 - 100 HE2 LYS 65 + HE2 LYS 65 OK 44 44 - 100 Peak 3009 from cnoeabs.peaks (7.92, 4.58, 53.17 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 47 + HA ASP 47 OK 100 100 100 100 2.7-2.9 3.0=100 H SER 44 - HA ASP 47 far 0 73 0 - 7.7-8.9 H ASP 47 - HA GLU 69 far 0 97 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (4.58, 4.58, 53.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 47 + HA ASP 47 OK 100 100 - 100 HA GLU 69 + HA GLU 69 OK 97 97 - 100 Peak 3011 from cnoeabs.peaks (3.54, 4.58, 53.17 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 47 + HA ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 47 - HA GLU 69 far 0 97 0 - 6.2-8.6 HA LEU 51 - HA ASP 47 far 0 85 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (2.59, 4.58, 53.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 47 + HA ASP 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 47 - HA GLU 69 far 0 97 0 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (7.92, 3.54, 41.31 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB2 ASP 47 OK 100 100 100 100 2.8-3.7 4.0=100 H SER 44 - HB2 ASP 47 far 0 73 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (4.58, 3.54, 41.31 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 47 + HB2 ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 - HB2 ASP 47 poor 19 93 20 - 4.8-6.9 HA GLU 69 - HB2 ASP 47 far 0 100 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (3.54, 3.54, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 47 + HB2 ASP 47 OK 100 100 - 100 Peak 3016 from cnoeabs.peaks (2.59, 3.54, 41.31 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 47 + HB2 ASP 47 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (7.92, 2.59, 41.31 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB3 ASP 47 OK 100 100 100 100 2.1-3.6 4.0=100 H SER 44 - HB3 ASP 47 far 4 73 5 - 5.7-9.3 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (4.58, 2.59, 41.31 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 47 + HB3 ASP 47 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 45 + HB3 ASP 47 OK 23 93 75 33 4.4-6.7 982/984=22, 208/4.2=15 HA GLU 69 - HB3 ASP 47 far 0 100 0 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (3.54, 2.59, 41.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 47 + HB3 ASP 47 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HB3 ASP 47 far 0 85 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (2.59, 2.59, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 47 + HB3 ASP 47 OK 100 100 - 100 Peak 3021 from cnoeabs.peaks (7.77, 3.58, 48.06 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + HA2 GLY 48 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 45 - HA2 GLY 48 far 0 89 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (3.58, 3.58, 48.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 48 + HA2 GLY 48 OK 100 100 - 100 Peak 3023 from cnoeabs.peaks (4.25, 3.58, 48.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 48 + HA2 GLY 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 52 - HA2 GLY 48 far 0 68 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (7.77, 4.25, 48.06 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + HA3 GLY 48 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 45 - HA3 GLY 48 far 4 89 5 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 3025 from cnoeabs.peaks (3.58, 4.25, 48.06 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + HA3 GLY 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HA3 GLY 48 poor 16 78 20 - 4.9-6.8 HD2 PRO 70 - HA3 GLY 48 far 0 60 0 - 6.8-9.3 HA GLU 75 - HA3 GLY 48 far 0 100 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (4.25, 4.25, 48.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 48 + HA3 GLY 48 OK 100 100 - 100 Peak 3027 from cnoeabs.peaks (8.25, 3.26, 68.05 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + HA VAL 49 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 69 - HA VAL 49 far 0 97 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (3.26, 3.26, 68.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HA VAL 49 OK 100 100 - 100 Peak 3029 from cnoeabs.peaks (2.19, 3.26, 68.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + HA VAL 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG12 ILE 80 - HA VAL 49 far 0 73 0 - 6.2-7.7 HB VAL 26 - HA VAL 49 far 0 99 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (0.88, 3.26, 68.05 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.99: * QG1 VAL 49 + HA VAL 49 OK 99 100 100 99 2.2-3.2 3.2=88, 991/3.0=45...(14) HG13 ILE 80 - HA VAL 49 far 0 95 0 - 6.3-8.0 Violated in 1 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (0.92, 3.26, 68.05 ppm; 3.05 A): 1 out of 5 assignments used, quality = 0.99: * QG2 VAL 49 + HA VAL 49 OK 99 100 100 99 2.1-2.4 3.2=87, 992/3.0=49...(14) QD1 ILE 63 - HA VAL 49 far 0 81 0 - 6.0-7.1 QD1 LEU 27 - HA VAL 49 far 0 99 0 - 7.3-9.2 QD1 LEU 55 - HA VAL 49 far 0 92 0 - 7.7-11.0 QD2 LEU 27 - HA VAL 49 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (8.25, 2.19, 31.42 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 49 + HB VAL 49 OK 100 100 100 100 2.2-2.8 990=100, 992/2.1=85...(9) H GLU 69 - HB VAL 49 far 0 97 0 - 6.2-8.4 H VAL 49 - HB VAL 26 far 0 82 0 - 7.6-9.3 H TRP 20 - HB3 PRO 37 far 0 27 0 - 7.8-8.9 H TRP 20 - HB VAL 26 far 0 49 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (3.26, 2.19, 31.42 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 49 + HB VAL 49 OK 100 100 100 100 2.6-3.0 3.0=100 HA VAL 49 - HB VAL 26 far 0 82 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 3034 from cnoeabs.peaks (2.19, 2.19, 31.42 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 49 + HB VAL 49 OK 100 100 - 100 HB VAL 26 + HB VAL 26 OK 79 79 - 100 HB3 PRO 37 + HB3 PRO 37 OK 25 25 - 100 Peak 3035 from cnoeabs.peaks (0.88, 2.19, 31.42 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 49 + HB VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 41 - HB3 PRO 37 poor 19 48 40 - 3.0-5.8 QG1 VAL 49 - HB VAL 26 far 4 82 5 - 4.3-6.3 QD2 LEU 41 - HB VAL 26 far 0 79 0 - 7.2-10.5 HG13 ILE 80 - HB VAL 49 far 0 95 0 - 7.6-9.4 QD1 LEU 117 - HB VAL 26 far 0 47 0 - 8.6-10.1 QD2 LEU 59 - HB VAL 26 far 0 82 0 - 8.9-13.1 QD1 LEU 126 - HB VAL 26 far 0 49 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (0.92, 2.19, 31.42 ppm; 3.03 A): 2 out of 21 assignments used, quality = 1.00: * QG2 VAL 49 + HB VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 27 + HB VAL 26 OK 36 80 65 69 3.0-5.8 4.4/95=21, 6531/8535=15...(14) QD2 LEU 27 - HB VAL 26 poor 15 82 25 73 3.5-6.3 4.4/95=21, 6527/2.1=13...(16) QD1 LEU 41 - HB3 PRO 37 poor 5 44 50 23 3.1-6.1 8267/8403=11, 2812/3.9=9 QG2 VAL 49 - HB VAL 26 far 0 82 0 - 4.9-8.3 QD1 LEU 27 - HB VAL 49 far 0 99 0 - 5.8-7.9 QD2 LEU 27 - HB3 PRO 37 far 0 49 0 - 6.4-9.0 QD2 LEU 27 - HB VAL 49 far 0 100 0 - 6.7-9.7 QD1 LEU 41 - HB VAL 26 far 0 74 0 - 7.2-11.3 QG2 ILE 22 - HB VAL 26 far 0 81 0 - 7.3-8.2 QD1 ILE 63 - HB VAL 26 far 0 59 0 - 7.8-9.3 QD1 LEU 27 - HB3 PRO 37 far 0 48 0 - 8.2-10.2 QG2 VAL 115 - HB3 PRO 37 far 0 49 0 - 8.4-9.8 QD1 ILE 63 - HB VAL 49 far 0 81 0 - 8.4-9.6 QD1 LEU 117 - HB VAL 26 far 0 76 0 - 8.6-10.1 QD1 LEU 55 - HB VAL 26 far 0 70 0 - 8.8-9.7 QG2 ILE 22 - HB3 PRO 37 far 0 49 0 - 9.1-11.0 HB2 GLN 42 - HB3 PRO 37 far 0 49 0 - 9.5-12.0 QD1 LEU 41 - HB VAL 49 far 0 96 0 - 9.6-13.6 QD1 LEU 55 - HB VAL 49 far 0 92 0 - 9.8-12.6 QD1 LEU 126 - HB VAL 26 far 0 74 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (8.25, 0.88, 21.00 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 49 + QG1 VAL 49 OK 100 100 100 100 2.7-3.8 991=100, 992/2.1=88...(14) H GLU 69 + QG1 VAL 49 OK 28 97 30 96 4.8-6.5 7240/2.1=63, 3.6/6905=57...(11) Violated in 0 structures by 0.00 A. Peak 3038 from cnoeabs.peaks (3.26, 0.88, 21.00 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + QG1 VAL 49 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (2.19, 0.88, 21.00 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + QG1 VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 26 - QG1 VAL 49 far 5 99 5 - 4.3-6.3 HG12 ILE 80 - QG1 VAL 49 far 0 73 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (0.88, 0.88, 21.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 49 + QG1 VAL 49 OK 100 100 - 100 Peak 3041 from cnoeabs.peaks (0.92, 0.88, 21.00 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 49 + QG1 VAL 49 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 27 - QG1 VAL 49 far 0 99 0 - 4.9-6.9 QD2 LEU 27 - QG1 VAL 49 far 0 100 0 - 6.1-8.8 QD1 ILE 63 - QG1 VAL 49 far 0 81 0 - 6.2-8.1 QD1 LEU 55 - QG1 VAL 49 far 0 92 0 - 7.6-10.1 QG2 ILE 22 - QG1 VAL 49 far 0 100 0 - 8.6-10.8 QD1 LEU 41 - QG1 VAL 49 far 0 96 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (8.25, 0.92, 23.68 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 49 + QG2 VAL 49 OK 100 100 100 100 1.9-3.6 992=100, 991/2.1=67...(16) H GLU 69 + QG2 VAL 49 OK 71 97 80 92 4.2-5.2 7240=54, 7244/7262=37...(12) H VAL 49 - QD1 LEU 55 far 0 90 0 - 9.2-12.0 H TRP 20 - QD1 LEU 117 far 0 47 0 - 9.9-11.6 Violated in 1 structures by 0.01 A. Peak 3043 from cnoeabs.peaks (3.26, 0.92, 23.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 49 + QG2 VAL 49 OK 100 100 100 100 2.1-2.4 3.2=100 HA VAL 49 - QD1 LEU 55 far 0 90 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (2.19, 0.92, 23.68 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 49 + QG2 VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 26 - QG2 VAL 49 far 0 99 0 - 4.9-8.3 HG12 ILE 80 - QG2 VAL 49 far 0 73 0 - 5.7-8.0 HB VAL 26 - QD1 LEU 117 far 0 76 0 - 8.6-10.1 HG12 ILE 80 - QD1 LEU 55 far 0 60 0 - 8.6-11.6 HB VAL 26 - QD1 LEU 55 far 0 87 0 - 8.8-9.7 HB2 GLU 73 - QG2 VAL 49 far 0 100 0 - 9.3-12.3 HB VAL 49 - QD1 LEU 55 far 0 90 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (0.88, 0.92, 23.68 ppm; 2.40 A): 2 out of 16 assignments used, quality = 1.00: * QG1 VAL 49 + QG2 VAL 49 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 59 + QD1 LEU 55 OK 25 90 55 52 1.8-5.5 2.1/3259=8, ~7080=8...(14) QD2 LEU 59 - QD1 LEU 117 poor 20 80 25 - 2.8-6.1 QD1 LEU 117 - QD1 LEU 55 lone 7 53 75 17 2.1-4.6 2.1/5170=8, ~8297=5, 2.1/5156=3 QD1 ILE 124 - QD1 LEU 117 far 0 78 0 - 4.5-6.0 QD1 LEU 126 - QD1 LEU 117 far 0 47 0 - 4.7-10.8 QD1 ILE 124 - QD1 LEU 55 far 0 89 0 - 4.7-8.8 QD1 LEU 126 - QD1 LEU 55 far 0 55 0 - 5.2-14.7 QD2 LEU 126 - QD1 LEU 117 far 0 74 0 - 5.5-11.8 HG13 ILE 80 - QG2 VAL 49 far 0 95 0 - 5.5-7.8 QD2 LEU 126 - QD1 LEU 55 far 0 85 0 - 5.9-16.0 QG1 VAL 49 - QD1 LEU 55 far 0 90 0 - 7.6-10.1 QD2 LEU 41 - QD1 LEU 117 far 0 77 0 - 8.3-11.0 HG13 ILE 80 - QD1 LEU 55 far 0 81 0 - 8.8-11.4 QD2 LEU 41 - QG2 VAL 49 far 0 99 0 - 9.4-11.9 QD2 LEU 41 - QD1 LEU 55 far 0 87 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (0.92, 0.92, 23.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 49 + QG2 VAL 49 OK 100 100 - 100 QD1 LEU 55 + QD1 LEU 55 OK 78 78 - 100 QD1 LEU 117 + QD1 LEU 117 OK 73 73 - 100 Peak 3047 from cnoeabs.peaks (8.85, 3.39, 66.83 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA VAL 50 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (3.39, 3.39, 66.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + HA VAL 50 OK 100 100 - 100 Peak 3049 from cnoeabs.peaks (1.88, 3.39, 66.83 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HA VAL 50 far 0 92 0 - 8.4-11.2 HB2 GLU 28 - HA VAL 50 far 0 85 0 - 8.8-11.4 HG LEU 55 - HA VAL 50 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3050 from cnoeabs.peaks (0.57, 3.39, 66.83 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + HA VAL 50 OK 100 100 100 100 2.4-3.2 3.2=100 QD2 LEU 45 + HA VAL 50 OK 22 96 30 76 4.3-6.8 3055/3.0=24, 222/3.6=20...(14) Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (1.13, 3.39, 66.83 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + HA VAL 50 OK 100 100 100 100 2.1-2.4 3.2=100 HB3 LEU 54 - HA VAL 50 far 8 81 10 - 4.8-6.4 QD2 LEU 117 - HA VAL 50 far 0 100 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (8.85, 1.88, 30.83 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB VAL 50 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (3.39, 1.88, 30.83 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HB VAL 50 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 21 - HB VAL 50 far 0 99 0 - 6.8-9.6 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (1.88, 1.88, 30.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 50 + HB VAL 50 OK 100 100 - 100 Peak 3055 from cnoeabs.peaks (0.57, 1.88, 30.83 ppm; 3.29 A): 2 out of 3 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 45 + HB VAL 50 OK 73 96 95 81 2.0-5.2 3059=36, 3065/2.1=20...(13) QD2 LEU 77 - HB VAL 50 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (1.13, 1.88, 30.83 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 54 - HB VAL 50 far 8 81 10 - 4.5-7.2 QD2 LEU 117 - HB VAL 50 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (8.85, 0.57, 21.11 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 100 100 1.9-3.8 4.0=100 H VAL 50 + QD2 LEU 45 OK 46 78 80 74 4.1-6.6 996=33, 995/3055=25...(6) H ALA 14 - QD2 LEU 45 far 0 78 0 - 8.7-10.5 H ASN 108 - QD2 LEU 45 far 0 76 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (3.39, 0.57, 21.11 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.4-3.2 3.2=100 HA VAL 50 - QD2 LEU 45 poor 20 78 25 - 4.3-6.8 HA LEU 21 - QG1 VAL 50 far 0 99 0 - 4.8-7.0 HA LEU 21 - QD2 LEU 45 far 0 75 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.88, 0.57, 21.11 ppm; 3.19 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 50 + QD2 LEU 45 OK 56 78 90 80 2.0-5.2 3055=39, 2.1/3065=19...(13) HB2 GLU 28 - QG1 VAL 50 far 0 85 0 - 6.1-9.0 HG LEU 84 - QD2 LEU 45 far 0 78 0 - 6.4-10.0 HB3 GLU 28 - QG1 VAL 50 far 0 92 0 - 6.5-8.7 HB ILE 22 - QG1 VAL 50 far 0 73 0 - 7.6-9.9 HB3 LYS 109 - QD2 LEU 45 far 0 60 0 - 7.6-10.5 HB2 LEU 84 - QD2 LEU 45 far 0 62 0 - 8.3-11.2 HB2 GLU 28 - QD2 LEU 45 far 0 60 0 - 8.5-12.3 HB3 GLU 28 - QD2 LEU 45 far 0 66 0 - 8.7-11.5 HG LEU 55 - QG1 VAL 50 far 0 100 0 - 8.9-10.2 HB ILE 22 - QD2 LEU 45 far 0 50 0 - 9.0-11.2 HG LEU 84 - QG1 VAL 50 far 0 100 0 - 9.1-10.7 HG LEU 55 - QD2 LEU 45 far 0 78 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (0.57, 0.57, 21.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + QG1 VAL 50 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 71 71 - 100 Peak 3061 from cnoeabs.peaks (1.13, 0.57, 21.11 ppm; 2.72 A): 3 out of 7 assignments used, quality = 1.00: * QG2 VAL 50 + QG1 VAL 50 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 50 + QD2 LEU 45 OK 28 78 50 73 3.2-5.8 3065=25, 2.1/3055=19...(18) HB3 LEU 54 + QG1 VAL 50 OK 28 81 90 38 2.8-4.9 4.0/8237=13, 6055/8426=7...(8) HB3 LEU 54 - QD2 LEU 45 far 3 56 5 - 4.2-5.4 QD2 LEU 117 - QD2 LEU 45 far 0 78 0 - 4.9-6.2 QD2 LEU 117 - QG1 VAL 50 far 0 100 0 - 5.7-8.5 QG2 VAL 120 - QD2 LEU 45 far 0 71 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3062 from cnoeabs.peaks (8.85, 1.13, 23.11 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.0-2.7 997=100, 3.0/3063=55...(11) Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (3.39, 1.13, 23.11 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 50 + QG2 VAL 50 OK 99 100 100 99 2.1-2.4 3.2=94, 3.0/997=47...(14) HA LEU 21 - QG2 VAL 50 far 0 99 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (1.88, 1.13, 23.11 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 28 - QG2 VAL 50 far 0 85 0 - 5.3-7.7 HB3 GLU 28 - QG2 VAL 50 far 0 92 0 - 5.5-7.8 HB ILE 22 - QG2 VAL 50 far 0 73 0 - 8.6-9.8 HG3 PRO 68 - QG2 VAL 50 far 0 92 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (0.57, 1.13, 23.11 ppm; 2.69 A): 2 out of 3 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 45 + QG2 VAL 50 OK 33 96 50 70 3.2-5.8 3055/2.1=18, 3061=18...(18) QD2 LEU 77 - QG2 VAL 50 far 0 99 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (1.13, 1.13, 23.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG2 VAL 50 OK 100 100 - 100 Peak 3067 from cnoeabs.peaks (8.42, 3.56, 57.49 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HA LEU 51 OK 100 100 100 100 2.7-2.9 2.9=100 H GLU 82 - HA LEU 51 far 0 73 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3068 from cnoeabs.peaks (3.56, 3.56, 57.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 51 + HA LEU 51 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (1.42, 3.56, 57.49 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 101 - HA LEU 51 far 0 85 0 - 8.6-10.2 HB2 LEU 27 - HA LEU 51 far 0 76 0 - 8.7-10.1 HB VAL 110 - HA LEU 51 far 0 68 0 - 9.0-10.6 QB ALA 98 - HA LEU 51 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (0.45, 3.56, 57.49 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HA LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (1.63, 3.56, 57.49 ppm; 4.68 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 51 + HA LEU 51 OK 100 100 100 100 2.7-3.1 3.7=100 HG2 ARG 53 - HA LEU 51 far 0 73 0 - 6.3-8.3 HG LEU 101 - HA LEU 51 far 0 92 0 - 7.4-9.1 HG LEU 27 - HA LEU 51 far 0 87 0 - 8.6-10.0 HB2 LEU 59 - HA LEU 51 far 0 97 0 - 9.2-11.3 HB3 LEU 41 - HA LEU 51 far 0 78 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (0.16, 3.56, 57.49 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 51 + HA LEU 51 OK 99 100 100 99 1.9-2.9 3096=85, 1003/2.9=43...(16) QG1 VAL 110 - HA LEU 51 far 0 83 0 - 5.6-6.8 QD2 LEU 84 - HA LEU 51 far 0 83 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (0.62, 3.56, 57.49 ppm; 4.16 A): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HA LEU 51 OK 100 100 100 100 3.8-3.9 4.0=100 QG2 VAL 26 + HA LEU 51 OK 81 100 95 85 4.4-5.7 8231/1625=43...(10) QG1 VAL 26 + HA LEU 51 OK 59 97 70 87 4.2-6.1 8236/1625=38...(10) QD1 LEU 45 + HA LEU 51 OK 51 76 90 74 3.9-5.8 2.1/6847=33...(6) Violated in 0 structures by 0.00 A. Peak 3074 from cnoeabs.peaks (8.42, 1.42, 39.13 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.0-3.6 3.9=100 H GLU 82 - HB2 LEU 51 far 4 73 5 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 3075 from cnoeabs.peaks (3.56, 1.42, 39.13 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 48 + HB2 LEU 51 OK 68 78 95 92 1.9-6.6 6886/3.1=42, ~6891=37...(10) HB2 ASP 47 - HB2 LEU 51 far 0 85 0 - 6.7-10.5 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (1.42, 1.42, 39.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Peak 3077 from cnoeabs.peaks (0.45, 1.42, 39.13 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB2 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (1.63, 1.42, 39.13 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 101 - HB2 LEU 51 far 5 92 5 - 6.1-7.8 HG2 ARG 53 - HB2 LEU 51 far 0 73 0 - 6.8-9.4 HB2 LEU 59 - HB2 LEU 51 far 0 97 0 - 9.3-13.2 HG LEU 27 - HB2 LEU 51 far 0 87 0 - 9.7-12.3 HB3 GLN 42 - HB2 LEU 51 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3079 from cnoeabs.peaks (0.16, 1.42, 39.13 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 84 - HB2 LEU 51 far 8 83 10 - 4.8-7.2 QG1 VAL 110 - HB2 LEU 51 far 4 83 5 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (0.62, 1.42, 39.13 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.0-2.9 3.1=100 QD1 LEU 45 - HB2 LEU 51 poor 15 76 20 - 5.0-6.8 QG1 VAL 26 - HB2 LEU 51 far 0 97 0 - 6.3-7.9 QG2 VAL 26 - HB2 LEU 51 far 0 100 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (8.42, 0.45, 39.13 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.1-3.6 3.9=100 H GLU 82 - HB3 LEU 51 far 11 73 15 - 5.8-7.1 H ILE 63 - HB3 LEU 51 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (3.56, 0.45, 39.13 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 48 + HB3 LEU 51 OK 63 78 90 90 2.5-6.1 6886/3.1=40, ~6891=35...(8) HB2 ASP 47 - HB3 LEU 51 far 0 85 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (1.42, 0.45, 39.13 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 98 - HB3 LEU 51 far 0 100 0 - 7.2-8.5 HB3 LEU 101 - HB3 LEU 51 far 0 85 0 - 7.2-8.5 HD3 LYS 65 - HB3 LEU 51 far 0 76 0 - 9.1-15.6 HB VAL 110 - HB3 LEU 51 far 0 68 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (0.45, 0.45, 39.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB3 LEU 51 OK 100 100 - 100 Peak 3085 from cnoeabs.peaks (1.63, 0.45, 39.13 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 101 - HB3 LEU 51 far 5 92 5 - 6.2-7.9 HG2 ARG 53 - HB3 LEU 51 far 0 73 0 - 7.1-9.9 HB2 LEU 59 - HB3 LEU 51 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3086 from cnoeabs.peaks (0.16, 0.45, 39.13 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 84 - HB3 LEU 51 poor 18 83 50 44 4.6-6.9 7479/6938=31...(3) QG1 VAL 110 - HB3 LEU 51 far 0 83 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (0.62, 0.45, 39.13 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.0-2.7 3.1=100 QD1 LEU 45 - HB3 LEU 51 far 11 76 15 - 4.8-6.4 QG1 VAL 26 - HB3 LEU 51 far 0 97 0 - 6.2-7.8 QG2 VAL 26 - HB3 LEU 51 far 0 100 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 3088 from cnoeabs.peaks (8.42, 1.63, 25.71 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 51 + HG LEU 51 OK 100 100 100 100 2.0-3.6 1002=100, 1004/2.1=80...(10) H GLU 82 - HG3 ARG 85 far 2 40 5 - 5.6-8.5 H ILE 63 - HG3 ARG 85 far 0 54 0 - 8.2-11.7 H GLU 82 - HG LEU 51 far 0 73 0 - 8.2-9.3 H THR 95 - HG3 ARG 85 far 0 42 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3089 from cnoeabs.peaks (3.56, 1.63, 25.71 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HG LEU 51 OK 100 100 100 100 2.7-3.1 3.7=100 HA2 GLY 48 + HG LEU 51 OK 77 78 100 98 2.8-5.7 6886/2.1=66, ~6891=62...(9) HB2 ASP 47 - HG LEU 51 far 8 85 10 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 3090 from cnoeabs.peaks (1.42, 1.63, 25.71 ppm; 4.23 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 89 + HG3 ARG 85 OK 20 46 95 46 2.7-6.6 7505/423=26, ~7497=15...(5) HB3 LEU 101 - HG LEU 51 far 0 85 0 - 6.1-7.7 QB ALA 98 - HG3 ARG 85 far 0 64 0 - 7.0-10.8 HB VAL 110 - HG LEU 51 far 0 68 0 - 7.1-9.1 QB ALA 98 - HG LEU 51 far 0 100 0 - 7.4-8.9 HD3 LYS 65 - HG3 ARG 85 far 0 42 0 - 8.7-16.0 HD2 LYS 65 - HG3 ARG 85 far 0 42 0 - 8.7-15.9 HB2 LEU 27 - HG LEU 51 far 0 76 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (0.45, 1.63, 25.71 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HG LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.63, 1.63, 25.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 51 + HG LEU 51 OK 100 100 - 100 HG3 ARG 85 + HG3 ARG 85 OK 58 58 - 100 Peak 3093 from cnoeabs.peaks (0.16, 1.63, 25.71 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 110 + HG LEU 51 OK 48 83 95 61 4.0-5.6 7876/2.1=38...(7) QD2 LEU 84 - HG3 ARG 85 far 0 46 0 - 5.6-8.1 QD2 LEU 84 - HG LEU 51 far 0 83 0 - 5.6-7.4 QD2 LEU 51 - HG3 ARG 85 far 0 64 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (0.62, 1.63, 25.71 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 45 + HG LEU 51 OK 69 76 100 91 3.1-4.8 2.1/8630=38, 3101/2.1=32...(14) QG2 VAL 26 - HG LEU 51 far 0 100 0 - 5.8-7.5 QG1 VAL 26 - HG LEU 51 far 0 97 0 - 6.4-8.2 QD1 LEU 51 - HG3 ARG 85 far 0 64 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (8.42, 0.16, 21.80 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.4-4.1 1003=100, 1004/2.1=79...(11) H GLU 82 - QD2 LEU 51 far 0 73 0 - 6.5-7.8 H THR 95 - QD2 LEU 51 far 0 76 0 - 8.9-11.0 H ILE 63 - QD2 LEU 51 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (3.56, 0.16, 21.80 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 51 + QD2 LEU 51 OK 98 100 100 98 1.9-2.9 3072=81, 2.9/1003=37...(16) HA2 GLY 48 - QD2 LEU 51 poor 17 78 30 71 4.1-6.4 6886/2.1=22, ~6891=22...(11) HB2 ASP 47 - QD2 LEU 51 far 0 85 0 - 7.2-9.4 HA ASN 118 - QD2 LEU 51 far 0 97 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (1.42, 0.16, 21.80 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 101 + QD2 LEU 51 OK 36 85 45 93 4.6-7.2 ~7710=39, 3104/2.1=31...(16) HB VAL 110 - QD2 LEU 51 far 10 68 15 - 5.0-6.8 QB ALA 98 - QD2 LEU 51 far 0 100 0 - 5.9-7.9 HB2 LEU 27 - QD2 LEU 51 far 0 76 0 - 7.9-9.8 HG LEU 59 - QD2 LEU 51 far 0 87 0 - 8.7-12.0 HB3 LEU 91 - QD2 LEU 51 far 0 98 0 - 9.9-11.4 HD3 LYS 65 - QD2 LEU 51 far 0 76 0 - 9.9-15.1 QB ALA 89 - QD2 LEU 51 far 0 83 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3098 from cnoeabs.peaks (0.45, 0.16, 21.80 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 3099 from cnoeabs.peaks (1.63, 0.16, 21.80 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 101 + QD2 LEU 51 OK 21 92 25 89 3.9-6.5 ~7710=40, 3106/2.1=31...(13) HB3 LEU 41 - QD2 LEU 51 far 0 78 0 - 6.5-8.0 HB3 GLN 42 - QD2 LEU 51 far 0 100 0 - 7.1-9.5 HG LEU 27 - QD2 LEU 51 far 0 87 0 - 7.3-9.7 HG2 ARG 53 - QD2 LEU 51 far 0 73 0 - 7.3-9.5 HB2 LEU 59 - QD2 LEU 51 far 0 97 0 - 7.8-10.2 HG3 ARG 85 - QD2 LEU 51 far 0 97 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3100 from cnoeabs.peaks (0.16, 0.16, 21.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 51 + QD2 LEU 51 OK 100 100 - 100 Peak 3101 from cnoeabs.peaks (0.62, 0.16, 21.80 ppm; 2.86 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + QD2 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 45 + QD2 LEU 51 OK 52 76 100 68 1.8-3.9 2.1/6842=22, 3094/2.1=13...(15) QG2 VAL 26 - QD2 LEU 51 far 0 100 0 - 4.6-6.1 QG1 VAL 26 - QD2 LEU 51 far 0 97 0 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (8.42, 0.62, 26.19 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.7-4.1 1004=100, 1002/2.1=89...(11) H GLU 82 - QD1 LEU 51 poor 20 73 75 36 5.3-6.1 6125/7423=16...(3) H THR 95 - QD1 LEU 51 far 0 76 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (3.56, 0.62, 26.19 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 51 + QD1 LEU 51 OK 100 100 100 100 3.8-3.9 4.0=100 HA2 GLY 48 + QD1 LEU 51 OK 75 78 100 96 1.9-4.4 1.8/6891=55, 6886=48...(11) HB2 ASP 47 - QD1 LEU 51 far 0 85 0 - 5.8-7.8 HA GLU 75 - QD1 LEU 51 far 0 71 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (1.42, 0.62, 26.19 ppm; 3.60 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.0-2.9 3.1=100 HB3 LEU 101 + QD1 LEU 51 OK 80 85 100 94 3.9-4.9 3.1/7710=58, 3.1/7707=29...(15) QB ALA 98 + QD1 LEU 51 OK 27 100 45 59 4.5-5.7 7400/7403=26...(8) HB VAL 110 - QD1 LEU 51 far 0 68 0 - 5.5-7.2 HD2 LYS 65 - QD1 LEU 51 far 0 76 0 - 8.6-12.8 HD3 LYS 65 - QD1 LEU 51 far 0 76 0 - 9.0-14.1 HB2 LEU 27 - QD1 LEU 51 far 0 76 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (0.45, 0.62, 26.19 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.0-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.63, 0.62, 26.19 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 101 + QD1 LEU 51 OK 89 92 100 97 2.6-4.3 2.1/7710=73, 2.1/7707=36...(17) HB3 GLN 42 - QD1 LEU 51 far 0 100 0 - 6.2-9.0 HB3 LEU 41 - QD1 LEU 51 far 0 78 0 - 6.6-9.0 HG2 ARG 53 - QD1 LEU 51 far 0 73 0 - 7.9-10.0 HG3 ARG 85 - QD1 LEU 51 far 0 97 0 - 8.8-11.7 HG LEU 27 - QD1 LEU 51 far 0 87 0 - 9.0-10.5 HB2 LEU 59 - QD1 LEU 51 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3107 from cnoeabs.peaks (0.16, 0.62, 26.19 ppm; 3.00 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 110 + QD1 LEU 51 OK 59 83 100 71 3.1-4.4 7876=29, 7873/7707=16...(12) QD2 LEU 84 + QD1 LEU 51 OK 36 83 85 51 3.2-4.9 8356/7403=22...(9) Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (0.62, 0.62, 26.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 51 + QD1 LEU 51 OK 100 100 - 100 Peak 3110 from cnoeabs.peaks (4.22, 4.22, 65.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 52 + HA CYS 52 OK 100 100 - 100 Peak 3111 from cnoeabs.peaks (2.45, 4.22, 65.82 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + HA CYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 CYS 87 - HA CYS 52 far 0 90 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (3.12, 4.22, 65.82 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 52 + HA CYS 52 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 ARG 53 - HA CYS 52 far 4 81 5 - 4.7-8.2 HD3 ARG 57 - HA CYS 52 far 0 99 0 - 7.6-10.9 HD3 ARG 81 - HA CYS 52 far 0 93 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 3113 from cnoeabs.peaks (7.57, 2.45, 27.40 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.1-3.5 4.0=100 H ARG 57 - HB2 CYS 52 far 0 78 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (4.22, 2.45, 27.40 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 66 + HB2 CYS 52 OK 99 99 100 100 4.2-5.4 3.2/7191=65, 3.2/7182=52...(17) HA3 GLY 48 - HB2 CYS 52 poor 10 68 35 42 5.4-7.5 1006/1007=15, ~6882=10...(5) HA VAL 26 - HB2 CYS 52 far 0 100 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (2.45, 2.45, 27.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 52 + HB2 CYS 52 OK 100 100 - 100 Peak 3116 from cnoeabs.peaks (3.12, 2.45, 27.40 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB3 CYS 52 + HB2 CYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 53 - HB2 CYS 52 far 12 81 15 - 2.6-7.8 HD3 ARG 57 - HB2 CYS 52 far 0 99 0 - 7.8-11.8 HB3 CYS 76 - HB2 CYS 52 far 0 100 0 - 9.2-13.0 HD3 ARG 81 - HB2 CYS 52 far 0 93 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (7.57, 3.12, 27.40 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.1-3.6 4.0=100 H ARG 57 - HB3 CYS 52 far 0 78 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 3118 from cnoeabs.peaks (4.22, 3.12, 27.40 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * HA CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.3-2.9 3.0=100 HA VAL 66 + HB3 CYS 52 OK 98 99 100 99 4.5-5.4 3.2/7189=66, 3.2/6953=52...(17) HA3 GLY 48 - HB3 CYS 52 poor 14 68 20 - 5.2-7.8 HA VAL 26 - HB3 CYS 52 far 0 100 0 - 7.8-9.9 HA3 GLY 61 - HB3 CYS 52 far 0 63 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (2.45, 3.12, 27.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + HB3 CYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 87 - HB3 CYS 52 far 0 90 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (3.12, 3.12, 27.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 52 + HB3 CYS 52 OK 100 100 - 100 Peak 3121 from cnoeabs.peaks (8.54, 3.89, 59.20 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA ARG 53 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (3.89, 3.89, 59.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 53 + HA ARG 53 OK 100 100 - 100 Peak 3123 from cnoeabs.peaks (1.74, 3.89, 59.20 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 66 - HA ARG 53 far 0 99 0 - 5.9-7.5 HB3 LEU 55 - HA ARG 53 far 0 73 0 - 6.4-6.9 HG LEU 117 - HA ARG 53 far 0 81 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3124 from cnoeabs.peaks (2.02, 3.89, 59.20 ppm; 3.86 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HA ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 56 + HA ARG 53 OK 84 85 100 99 2.0-3.9 1.8/6069=63, 6067=44...(16) HB2 LEU 55 + HA ARG 53 OK 38 78 70 70 5.0-5.5 4.2/1635=39, 4.0/1628=31...(7) HG3 PRO 60 - HA ARG 53 far 0 71 0 - 8.6-10.3 HG2 PRO 60 - HA ARG 53 far 0 57 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (1.61, 3.89, 59.20 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.3-3.8 3.9=100 HG12 ILE 63 + HA ARG 53 OK 23 99 30 78 4.9-6.2 1.8/3126=32, ~6962=22...(11) HB2 LEU 59 - HA ARG 53 far 0 93 0 - 8.3-9.0 HG LEU 51 - HA ARG 53 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3126 from cnoeabs.peaks (1.83, 3.89, 59.20 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + HA ARG 53 OK 100 100 100 100 2.4-3.7 3.9=90, 1.8/3146=74...(22) HG13 ILE 63 + HA ARG 53 OK 68 99 100 69 3.9-5.2 7132/1635=23, ~6962=20...(10) HB3 ARG 57 - HA ARG 53 far 0 92 0 - 5.6-7.6 HB2 PRO 60 - HA ARG 53 far 0 73 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (3.18, 3.89, 59.20 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.0-4.4 3162=100, 1.8/3170=90...(16) Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (3.10, 3.89, 59.20 ppm; 4.91 A): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HA ARG 53 OK 100 100 100 100 3.5-4.7 3170=100, 1.8/3162=96...(15) HB3 CYS 52 + HA ARG 53 OK 77 81 100 95 3.8-5.0 ~233=56, 234/3.0=37...(16) HD3 ARG 57 + HA ARG 53 OK 30 60 80 63 3.7-7.0 6.0/1640=38...(7) Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (8.54, 1.74, 29.79 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.6 1011=100, 3153/3.0=61...(18) Violated in 0 structures by 0.00 A. Peak 3130 from cnoeabs.peaks (3.89, 1.74, 29.79 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 79 - HB2 ARG 53 far 0 100 0 - 7.8-11.0 HD2 PRO 68 - HB2 ARG 53 far 0 71 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (1.74, 1.74, 29.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 53 + HB2 ARG 53 OK 100 100 - 100 Peak 3132 from cnoeabs.peaks (2.02, 1.74, 29.79 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 + HB2 ARG 53 OK 46 85 65 83 4.1-5.4 3139=25, ~6069=21...(13) HB2 LEU 55 - HB2 ARG 53 far 0 78 0 - 6.8-7.5 HG3 PRO 60 - HB2 ARG 53 far 0 71 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (1.61, 1.74, 29.79 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 51 - HB2 ARG 53 far 0 73 0 - 7.2-9.6 HG12 ILE 63 - HB2 ARG 53 far 0 99 0 - 7.5-8.8 HB2 LEU 59 - HB2 ARG 53 far 0 93 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3134 from cnoeabs.peaks (1.83, 1.74, 29.79 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 57 - HB2 ARG 53 far 0 92 0 - 5.5-7.9 HG13 ILE 63 - HB2 ARG 53 far 0 99 0 - 6.3-7.7 HB2 PRO 60 - HB2 ARG 53 far 0 73 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (3.18, 1.74, 29.79 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.2-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (3.10, 1.74, 29.79 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.2-3.8 3.6=100 HB3 CYS 52 + HB2 ARG 53 OK 34 81 45 93 5.0-7.0 4.4/1011=58, 3152/3.0=28...(12) HD3 ARG 57 - HB2 ARG 53 poor 18 60 80 37 2.8-6.8 7043/8219=20, 3128/3.0=8...(4) Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (8.54, 2.02, 29.79 ppm; 3.41 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.2-3.6 1011/1.8=64, 4.0=64...(17) H GLU 94 + HB2 GLU 94 OK 55 55 100 99 2.3-3.6 1240/1.8=82, 1239=71...(11) H ARG 53 + HB2 GLU 56 OK 25 65 45 87 4.6-6.4 1012=29, ~6069=25...(17) Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (3.89, 2.02, 29.79 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 53 + HB2 GLU 56 OK 64 65 100 99 2.0-3.9 6069/1.8=60, 6066=44...(16) HB3 SER 112 - HB2 GLU 94 far 0 56 0 - 5.4-8.8 HB THR 95 - HB2 GLU 94 far 0 56 0 - 5.7-7.1 HB2 SER 112 - HB2 GLU 94 far 0 55 0 - 5.7-9.3 HB THR 62 - HB2 GLU 56 far 0 35 0 - 5.8-7.1 HB3 ASN 79 - HB3 ARG 53 far 0 100 0 - 6.4-10.7 HB3 ASN 79 - HB2 GLU 56 far 0 64 0 - 8.3-11.7 HD2 PRO 68 - HB3 ARG 53 far 0 71 0 - 9.3-11.6 HB THR 62 - HB3 ARG 53 far 0 65 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3139 from cnoeabs.peaks (1.74, 2.02, 29.79 ppm; 3.22 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 53 + HB2 GLU 56 OK 36 65 65 84 4.1-5.4 3132=31, ~6069=22...(13) HB3 LEU 55 - HB2 GLU 56 far 0 40 0 - 5.9-7.1 HD2 LYS 109 - HB2 GLU 94 far 0 39 0 - 6.2-10.1 HD3 LYS 109 - HB2 GLU 94 far 0 34 0 - 6.4-10.1 HB VAL 66 - HB2 GLU 56 far 0 63 0 - 6.5-8.1 HB3 LEU 55 - HB3 ARG 53 far 0 73 0 - 7.3-8.6 HB VAL 66 - HB3 ARG 53 far 0 99 0 - 7.9-9.5 HB2 LEU 91 - HB2 GLU 94 far 0 54 0 - 8.4-9.8 HG LEU 117 - HB3 ARG 53 far 0 81 0 - 9.1-11.8 HG LEU 117 - HB2 GLU 56 far 0 45 0 - 9.6-10.8 HB2 LEU 45 - HB3 ARG 53 far 0 96 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (2.02, 2.02, 29.79 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 53 + HB3 ARG 53 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 48 48 - 100 HB2 GLU 94 + HB2 GLU 94 OK 33 33 - 100 Peak 3141 from cnoeabs.peaks (1.61, 2.02, 29.79 ppm; 3.80 A): 3 out of 8 assignments used, quality = 1.00: * HG2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 63 + HB2 GLU 56 OK 59 62 100 96 3.8-4.8 1.8/3142=30, 7133/3.7=23...(25) HG2 ARG 53 + HB2 GLU 56 OK 41 65 85 75 4.4-6.1 3148=26, 3.0/3132=22...(9) HB2 LEU 59 - HB2 GLU 56 far 0 55 0 - 6.5-7.4 HG LEU 51 - HB3 ARG 53 far 0 73 0 - 6.9-9.6 HG12 ILE 63 - HB3 ARG 53 far 0 99 0 - 7.3-9.0 HD2 LYS 119 - HB2 GLU 94 far 0 48 0 - 8.8-14.7 HB2 LEU 59 - HB3 ARG 53 far 0 93 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3142 from cnoeabs.peaks (1.83, 2.02, 29.79 ppm; 3.32 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG13 ILE 63 + HB2 GLU 56 OK 53 62 100 86 3.4-4.5 7132/3.7=19, 1.8/3141=17...(26) HB2 PRO 60 - HB2 GLU 56 poor 8 40 20 - 4.3-7.1 HG3 ARG 53 - HB2 GLU 56 far 6 65 10 - 3.9-7.5 HB3 ARG 57 - HB2 GLU 56 far 3 54 5 - 4.6-6.7 HB3 ARG 57 - HB3 ARG 53 far 0 92 0 - 5.5-8.3 HG13 ILE 63 - HB3 ARG 53 far 0 99 0 - 6.4-7.7 HB2 PRO 60 - HB3 ARG 53 far 0 73 0 - 7.6-12.1 HB3 ARG 92 - HB2 GLU 94 far 0 39 0 - 9.3-10.9 HG12 ILE 22 - HB3 ARG 53 far 0 83 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (3.18, 2.02, 29.79 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.5-3.9 3.6=100 HD2 ARG 53 + HB2 GLU 56 OK 24 65 50 74 3.9-6.8 3162/6066=27...(5) HD3 ARG 92 - HB2 GLU 94 far 0 30 0 - 9.0-13.3 HD2 ARG 92 - HB2 GLU 94 far 0 28 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (3.10, 2.02, 29.79 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.6-4.0 3.6=100 HB3 CYS 52 + HB3 ARG 53 OK 29 81 40 89 5.0-6.7 4.4/1012=37, 3152/3.0=26...(12) HD3 ARG 57 - HB2 GLU 56 poor 17 32 55 - 2.8-6.6 HB3 CYS 52 - HB2 GLU 56 poor 14 45 60 52 4.8-6.7 4.4/1012=18, 3128/6066=8...(11) HD3 ARG 57 - HB3 ARG 53 poor 13 60 75 28 3.6-7.1 7043/8217=9, 3136/1.8=9...(4) HD3 ARG 53 - HB2 GLU 56 far 3 65 5 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (8.54, 1.61, 27.58 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.5-4.0 1013=100, 3153/1.8=79...(20) H LEU 41 - HG LEU 101 far 0 97 0 - 9.7-11.6 Violated in 1 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (3.89, 1.61, 27.58 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-3.8 3.9=92, 3.0/1013=56...(25) HB3 ASN 79 - HG2 ARG 53 far 0 100 0 - 6.4-10.0 HD2 PRO 68 - HG2 ARG 53 far 0 71 0 - 7.0-9.5 HB3 ASN 79 - HG LEU 101 far 0 96 0 - 7.4-9.6 HD3 PRO 68 - HG2 ARG 53 far 0 65 0 - 8.4-10.9 HB THR 62 - HG2 ARG 53 far 0 65 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (1.74, 1.61, 27.58 ppm; 3.49 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 45 + HG LEU 101 OK 78 90 90 97 3.7-5.2 6839/2.1=50, ~6840=37...(19) HB3 LYS 46 + HG LEU 101 OK 21 92 25 92 4.3-6.8 3.0/6860=44, ~6859=27...(13) HG2 GLN 42 - HG LEU 101 far 0 81 0 - 5.3-8.0 HB VAL 66 - HG2 ARG 53 far 0 99 0 - 5.4-8.0 HB3 LEU 55 - HG2 ARG 53 far 0 73 0 - 8.1-10.3 HD2 LYS 109 - HG LEU 101 far 0 74 0 - 9.6-12.8 HD3 LYS 109 - HG LEU 101 far 0 67 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3148 from cnoeabs.peaks (2.02, 1.61, 27.58 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 56 + HG2 ARG 53 OK 45 85 75 70 4.4-6.1 6067/3146=21...(9) HB2 LYS 46 + HG LEU 101 OK 27 65 45 92 4.1-6.5 3.0/6860=49, ~6859=30...(12) HB2 LEU 55 - HG2 ARG 53 far 0 78 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 3149 from cnoeabs.peaks (1.61, 1.61, 27.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 53 + HG2 ARG 53 OK 100 100 - 100 HG LEU 101 + HG LEU 101 OK 93 93 - 100 Peak 3150 from cnoeabs.peaks (1.83, 1.61, 27.58 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 63 - HG2 ARG 53 far 0 99 0 - 5.2-7.2 HB3 ARG 57 - HG2 ARG 53 far 0 92 0 - 7.6-9.7 HB3 GLN 105 - HG LEU 101 far 0 93 0 - 8.7-9.2 HG LEU 41 - HG LEU 101 far 0 96 0 - 8.9-11.6 HB2 PRO 60 - HG2 ARG 53 far 0 73 0 - 8.9-11.8 HG3 GLU 73 - HG LEU 101 far 0 90 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (3.18, 1.61, 27.58 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 81 - HG LEU 101 far 0 65 0 - 7.8-12.7 Violated in 0 structures by 0.00 A. Peak 3152 from cnoeabs.peaks (3.10, 1.61, 27.58 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 CYS 52 + HG2 ARG 53 OK 57 81 80 88 3.9-6.3 4.4/1013=40, 3160/1.8=26...(15) HD3 ARG 57 - HG2 ARG 53 far 3 60 5 - 5.3-8.7 HB3 ASP 100 - HG LEU 101 far 0 74 0 - 6.4-8.3 HB3 CYS 76 - HG LEU 101 far 0 79 0 - 6.4-10.0 HB2 PHE 107 - HG LEU 101 far 0 84 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 3153 from cnoeabs.peaks (8.54, 1.83, 27.58 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.0-3.3 1014=81, 1013/1.8=72...(20) H GLU 94 - HB3 ARG 92 far 0 80 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (3.89, 1.83, 27.58 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.4-3.7 3.9=100 HB3 ASN 79 - HG3 ARG 53 far 0 100 0 - 5.5-9.4 HD2 PRO 68 - HG3 ARG 53 far 0 71 0 - 7.0-9.7 HD3 PRO 68 - HG3 ARG 53 far 0 65 0 - 8.1-10.8 HB THR 62 - HG3 ARG 53 far 0 65 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3155 from cnoeabs.peaks (1.74, 1.83, 27.58 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 91 - HB3 ARG 92 far 0 78 0 - 5.1-6.5 HB VAL 66 - HG3 ARG 53 far 0 99 0 - 5.2-8.3 HB3 LEU 55 - HG3 ARG 53 far 0 73 0 - 8.1-9.2 HB2 LEU 45 - HG3 ARG 53 far 0 96 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (2.02, 1.83, 27.58 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 56 - HG3 ARG 53 far 13 85 15 - 3.9-7.5 HB2 LEU 55 - HG3 ARG 53 far 0 78 0 - 7.1-7.9 HG3 PRO 70 - HG3 ARG 53 far 0 83 0 - 8.8-12.8 HB2 GLU 94 - HB3 ARG 92 far 0 50 0 - 9.3-10.9 HG3 PRO 60 - HG3 ARG 53 far 0 71 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 3157 from cnoeabs.peaks (1.61, 1.83, 27.58 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 63 - HG3 ARG 53 far 0 99 0 - 6.4-9.3 HG LEU 51 - HG3 ARG 53 far 0 73 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 3158 from cnoeabs.peaks (1.83, 1.83, 27.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 53 + HG3 ARG 53 OK 100 100 - 100 HB3 ARG 92 + HB3 ARG 92 OK 58 58 - 100 Peak 3159 from cnoeabs.peaks (3.18, 1.83, 27.58 ppm; 3.72 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HB3 ARG 92 OK 46 46 100 100 2.3-4.2 3.5=100 HD2 ARG 92 + HB3 ARG 92 OK 44 44 100 100 2.0-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (3.10, 1.83, 27.58 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 52 + HG3 ARG 53 OK 52 81 75 86 3.9-6.1 4.4/3153=38, 3152/1.8=26...(13) HD3 ARG 57 - HG3 ARG 53 far 0 60 0 - 5.6-9.0 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (8.54, 3.18, 43.53 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HD2 ARG 53 OK 100 100 100 100 1.9-4.8 1015=94, 3169/1.8=77...(18) H GLY 86 - HD2 ARG 81 far 0 47 0 - 6.4-9.7 Violated in 17 structures by 0.10 A. Peak 3162 from cnoeabs.peaks (3.89, 3.18, 43.53 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.0-4.4 3170/1.8=74, 3.0/3163=72...(16) HB THR 95 - HD2 ARG 81 far 0 57 0 - 6.2-10.4 HD2 PRO 68 - HD2 ARG 53 far 0 71 0 - 6.8-11.0 HB3 ASN 79 - HD2 ARG 53 far 0 100 0 - 6.8-10.8 HB3 ASN 79 - HD2 ARG 81 far 0 57 0 - 7.8-10.5 HD3 PRO 68 - HD2 ARG 53 far 0 65 0 - 8.4-12.1 HB THR 62 - HD2 ARG 53 far 0 65 0 - 9.1-13.3 Violated in 10 structures by 0.07 A. Peak 3163 from cnoeabs.peaks (1.74, 3.18, 43.53 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ARG 53 + HD2 ARG 53 OK 99 100 100 99 2.2-3.0 3.6=82, 3.0/3162=41...(13) HB VAL 66 - HD2 ARG 53 far 0 99 0 - 5.2-10.2 HB3 LEU 55 - HD2 ARG 53 far 0 73 0 - 8.1-10.7 HD3 LYS 109 - HD2 ARG 81 far 0 35 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (2.02, 3.18, 43.53 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.5-3.9 3.6=100 HB2 GLU 56 - HD2 ARG 53 far 13 85 15 - 3.9-6.8 HB2 LEU 55 - HD2 ARG 53 far 0 78 0 - 6.7-9.4 Violated in 2 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (1.61, 3.18, 43.53 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 63 - HD2 ARG 53 far 0 99 0 - 6.0-10.4 HG LEU 51 - HD2 ARG 53 far 0 73 0 - 7.7-10.7 HG LEU 101 - HD2 ARG 81 far 0 54 0 - 7.8-12.7 HG LEU 51 - HD2 ARG 81 far 0 35 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3166 from cnoeabs.peaks (1.83, 3.18, 43.53 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 63 - HD2 ARG 53 far 5 99 5 - 4.4-9.1 HB3 ARG 57 - HD2 ARG 53 far 0 92 0 - 7.4-9.6 HG3 GLU 73 - HD2 ARG 81 far 0 51 0 - 8.6-13.8 HG2 GLU 73 - HD2 ARG 81 far 0 52 0 - 9.0-13.9 HB2 PRO 60 - HD2 ARG 53 far 0 73 0 - 9.8-12.5 HG13 ILE 63 - HD2 ARG 81 far 0 55 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 3167 from cnoeabs.peaks (3.18, 3.18, 43.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 53 + HD2 ARG 53 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 34 34 - 100 Peak 3168 from cnoeabs.peaks (3.10, 3.18, 43.53 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 52 - HD2 ARG 53 far 8 81 10 - 2.7-8.0 HD3 ARG 57 - HD2 ARG 53 far 0 60 0 - 5.3-9.3 HB3 ASP 100 - HD2 ARG 81 far 0 40 0 - 7.7-14.7 HB3 CYS 76 - HD2 ARG 81 far 0 43 0 - 9.1-12.4 HB3 CYS 52 - HD2 ARG 81 far 0 40 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3169 from cnoeabs.peaks (8.54, 3.10, 43.53 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.5-4.7 3161/1.8=80, 3153/3.0=78...(20) Violated in 7 structures by 0.02 A. Peak 3170 from cnoeabs.peaks (3.89, 3.10, 43.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 53 + HD3 ARG 53 OK 100 100 100 100 3.5-4.7 3162/1.8=78, 3146/3.0=66...(15) HB3 ASN 79 - HD3 ARG 53 far 5 100 5 - 5.4-10.4 HD2 PRO 68 - HD3 ARG 53 far 0 71 0 - 6.8-10.6 HD3 PRO 68 - HD3 ARG 53 far 0 65 0 - 8.3-11.8 Violated in 19 structures by 0.24 A. Peak 3171 from cnoeabs.peaks (1.74, 3.10, 43.53 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.2-3.8 3.6=100 HB VAL 66 - HD3 ARG 53 far 5 99 5 - 5.0-9.8 HB3 LEU 55 - HD3 ARG 53 far 0 73 0 - 8.8-10.7 Violated in 1 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (2.02, 3.10, 43.53 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.6-4.0 3.6=100 HB2 GLU 56 - HD3 ARG 53 far 0 85 0 - 5.5-7.6 HB2 LEU 55 - HD3 ARG 53 far 0 78 0 - 7.4-9.5 HG3 PRO 70 - HD3 ARG 53 far 0 83 0 - 8.7-12.6 Violated in 1 structures by 0.01 A. Peak 3173 from cnoeabs.peaks (1.61, 3.10, 43.53 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 63 - HD3 ARG 53 far 0 99 0 - 6.9-10.5 HG LEU 51 - HD3 ARG 53 far 0 73 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (1.83, 3.10, 43.53 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG13 ILE 63 - HD3 ARG 53 far 0 99 0 - 5.2-9.1 HB3 ARG 57 - HD3 ARG 53 far 0 92 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 3175 from cnoeabs.peaks (3.18, 3.10, 43.53 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3176 from cnoeabs.peaks (3.10, 3.10, 43.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 53 + HD3 ARG 53 OK 100 100 - 100 Peak 3177 from cnoeabs.peaks (8.94, 3.75, 57.78 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA LEU 54 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (3.75, 3.75, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 54 + HA LEU 54 OK 100 100 - 100 Peak 3179 from cnoeabs.peaks (2.33, 3.75, 57.78 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 54 + HA LEU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 56 - HA LEU 54 far 0 92 0 - 7.1-8.2 HB3 PRO 60 - HA LEU 54 far 0 97 0 - 8.5-10.5 HB3 ASN 118 - HA LEU 54 far 0 78 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3180 from cnoeabs.peaks (1.15, 3.75, 57.78 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HA LEU 54 OK 100 100 100 100 2.2-2.3 3.0=100 QD2 LEU 117 + HA LEU 54 OK 52 81 80 81 4.5-7.8 8012/4.0=32...(9) QG2 VAL 50 - HA LEU 54 far 0 81 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3181 from cnoeabs.peaks (1.28, 3.75, 57.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HA LEU 54 OK 100 100 100 100 3.4-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (0.21, 3.75, 57.78 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HA LEU 54 OK 100 100 100 100 2.1-2.5 3206=100, 3205/3.0=37...(17) QD2 LEU 21 + HA LEU 54 OK 75 85 100 88 3.2-4.3 6420=28, 6415/8730=21...(13) Violated in 0 structures by 0.00 A. Peak 3183 from cnoeabs.peaks (0.71, 3.75, 57.78 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HA LEU 54 OK 100 100 100 100 3.8-4.0 4.0=100 QD1 LEU 114 - HA LEU 54 far 0 89 0 - 6.8-8.4 QG1 VAL 66 - HA LEU 54 far 0 97 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (8.94, 2.33, 42.10 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.1-2.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 3185 from cnoeabs.peaks (3.75, 2.33, 42.10 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HA CYS 87 - HB2 LEU 54 far 0 97 0 - 8.7-10.7 HA3 GLY 86 - HB2 LEU 54 far 0 68 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (2.33, 2.33, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 54 + HB2 LEU 54 OK 100 100 - 100 Peak 3187 from cnoeabs.peaks (1.15, 2.33, 42.10 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HB2 LEU 54 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 117 + HB2 LEU 54 OK 70 81 95 91 3.7-6.5 8012/3.1=42, 3208/3.1=27...(14) QG2 VAL 50 - HB2 LEU 54 far 0 81 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (1.28, 2.33, 42.10 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 ILE 80 - HB2 LEU 54 far 0 92 0 - 7.8-9.1 QD1 ILE 80 - HB2 LEU 54 far 0 93 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (0.21, 2.33, 42.10 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HB2 LEU 54 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 21 + HB2 LEU 54 OK 83 85 100 98 3.0-3.9 6420/3.0=45, 3196/1.8=36...(20) Violated in 0 structures by 0.00 A. Peak 3190 from cnoeabs.peaks (0.71, 2.33, 42.10 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 114 - HB2 LEU 54 far 4 89 5 - 5.0-7.1 QG1 VAL 66 - HB2 LEU 54 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (8.94, 1.15, 42.10 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.7-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (3.75, 1.15, 42.10 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (2.33, 1.15, 42.10 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 54 + HB3 LEU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 118 - HB3 LEU 54 far 0 78 0 - 8.1-10.3 HG3 GLU 56 - HB3 LEU 54 far 0 92 0 - 8.5-9.8 HB3 GLU 82 - HB3 LEU 54 far 0 98 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (1.15, 1.15, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 54 + HB3 LEU 54 OK 100 100 - 100 Peak 3195 from cnoeabs.peaks (1.28, 1.15, 42.10 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + HB3 LEU 54 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 80 - HB3 LEU 54 far 0 92 0 - 8.7-10.5 QG2 THR 19 - HB3 LEU 54 far 0 71 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (0.21, 1.15, 42.10 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 21 + HB3 LEU 54 OK 84 85 100 98 1.9-2.7 6420/3.0=43, 3189/1.8=34...(23) Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (0.71, 1.15, 42.10 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 114 - HB3 LEU 54 far 9 89 10 - 4.9-6.6 QG1 VAL 66 - HB3 LEU 54 far 0 97 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 3198 from cnoeabs.peaks (8.94, 1.28, 26.77 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HG LEU 54 OK 100 100 100 100 4.0-4.4 1021=100, 1023/2.1=91...(9) Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (3.75, 1.28, 26.77 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 54 + HG LEU 54 OK 100 100 100 100 3.4-3.6 3.7=100 HA CYS 87 - HG LEU 54 far 0 97 0 - 7.4-8.9 HA3 GLY 86 - HG LEU 54 far 0 68 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (2.33, 1.28, 26.77 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 54 + HG LEU 54 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ASN 118 - HG LEU 54 far 0 78 0 - 6.7-8.9 HG3 GLU 56 - HG LEU 54 far 0 92 0 - 8.1-9.5 HB3 GLU 82 - HG LEU 54 far 0 98 0 - 8.9-12.2 HB2 GLU 82 - HG LEU 54 far 0 98 0 - 9.8-12.3 HB3 PRO 60 - HG LEU 54 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (1.15, 1.28, 26.77 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HG LEU 54 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 117 + HG LEU 54 OK 78 81 100 97 1.9-5.0 8012/2.1=57, 8013/2.1=38...(13) QG2 VAL 50 - HG LEU 54 far 0 81 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (1.28, 1.28, 26.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HG LEU 54 OK 100 100 - 100 Peak 3203 from cnoeabs.peaks (0.21, 1.28, 26.77 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HG LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 21 + HG LEU 54 OK 82 85 100 97 3.6-4.4 3217/2.1=32, 6420/3.7=31...(20) Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (0.71, 1.28, 26.77 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HG LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 114 - HG LEU 54 far 0 89 0 - 5.5-7.3 QG1 VAL 66 - HG LEU 54 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (8.94, 0.21, 22.86 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + QD1 LEU 54 OK 100 100 100 100 4.1-4.3 3.0/3206=79, 1023/2.1=76...(13) Violated in 14 structures by 0.03 A. Peak 3206 from cnoeabs.peaks (3.75, 0.21, 22.86 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.98: * HA LEU 54 + QD1 LEU 54 OK 98 100 100 98 2.1-2.5 3182=52, 3.0/3205=35...(17) HA CYS 87 - QD1 LEU 54 far 0 97 0 - 7.7-8.8 HA3 GLY 86 - QD1 LEU 54 far 0 68 0 - 8.6-11.2 HB3 SER 13 - QD1 LEU 54 far 0 89 0 - 9.7-12.3 HB3 SER 90 - QD1 LEU 54 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (2.33, 0.21, 22.86 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 54 + QD1 LEU 54 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ASN 118 - QD1 LEU 54 poor 12 78 45 34 4.5-6.3 3.0/6997=20, 4.0/6975=17 HG3 GLU 56 - QD1 LEU 54 far 0 92 0 - 7.6-8.6 HB3 PRO 60 - QD1 LEU 54 far 0 97 0 - 8.1-10.0 HG2 GLN 16 - QD1 LEU 54 far 0 68 0 - 8.2-12.1 HB VAL 18 - QD1 LEU 54 far 0 65 0 - 9.3-10.2 HB3 GLU 82 - QD1 LEU 54 far 0 98 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.15, 0.21, 22.86 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + QD1 LEU 54 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 117 + QD1 LEU 54 OK 78 81 100 97 1.9-4.6 8012/2.1=45, 8013=32...(20) QG2 VAL 50 - QD1 LEU 54 far 0 81 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (1.28, 0.21, 22.86 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 54 + QD1 LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 116 - QD1 LEU 54 far 0 95 0 - 7.3-8.7 QG2 THR 19 - QD1 LEU 54 far 0 71 0 - 7.5-8.8 QG2 ILE 80 - QD1 LEU 54 far 0 92 0 - 8.6-9.7 QD1 ILE 80 - QD1 LEU 54 far 0 93 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (0.21, 0.21, 22.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 54 + QD1 LEU 54 OK 100 100 - 100 Peak 3211 from cnoeabs.peaks (0.71, 0.21, 22.86 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 54 + QD1 LEU 54 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 114 - QD1 LEU 54 far 0 89 0 - 4.8-5.9 QD2 LEU 111 - QD1 LEU 54 far 0 68 0 - 8.5-10.2 QG1 VAL 66 - QD1 LEU 54 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (8.94, 0.71, 26.03 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 54 + QD2 LEU 54 OK 100 100 100 100 4.1-4.2 1023=100, 3205/2.1=77...(14) H LEU 54 - QD1 LEU 114 far 0 89 0 - 6.5-8.6 H PHE 107 - QD1 LEU 114 far 0 81 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (3.75, 0.71, 26.03 ppm; 4.08 A): 2 out of 11 assignments used, quality = 1.00: * HA LEU 54 + QD2 LEU 54 OK 100 100 100 100 3.8-4.0 4.0=100 HA GLU 73 + QD1 LEU 77 OK 52 56 100 94 4.1-5.2 3.0/7439=41...(12) HA GLU 38 - QD1 LEU 114 far 12 82 15 - 5.4-6.6 HB3 SER 13 - QD1 LEU 114 far 0 73 0 - 5.9-7.7 HB2 SER 72 - QD1 LEU 77 far 0 27 0 - 6.4-8.8 HA LEU 54 - QD1 LEU 114 far 0 89 0 - 6.8-8.4 HA CYS 87 - QD2 LEU 54 far 0 97 0 - 7.2-8.5 HA3 GLY 86 - QD2 LEU 54 far 0 68 0 - 8.4-10.9 HB3 SER 13 - QD2 LEU 54 far 0 89 0 - 8.6-11.2 HA GLU 38 - QD2 LEU 54 far 0 97 0 - 9.8-11.2 HD2 PRO 30 - QD1 LEU 114 far 0 70 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3214 from cnoeabs.peaks (2.33, 0.71, 26.03 ppm; 3.89 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 HB3 ASN 118 - QD2 LEU 54 poor 16 78 20 - 5.0-7.0 HB2 LEU 54 - QD1 LEU 114 far 4 89 5 - 5.0-7.1 HB3 ASN 118 - QD1 LEU 114 far 0 63 0 - 6.6-8.9 HG2 GLN 16 - QD1 LEU 114 far 0 54 0 - 6.8-9.6 HB VAL 18 - QD1 LEU 114 far 0 52 0 - 6.9-8.3 HG2 GLN 16 - QD2 LEU 54 far 0 68 0 - 8.3-11.7 HB3 GLU 82 - QD2 LEU 54 far 0 98 0 - 8.4-10.9 HG3 GLU 56 - QD2 LEU 54 far 0 92 0 - 8.5-9.6 HG2 PRO 70 - QD1 LEU 77 far 0 43 0 - 8.6-10.9 HB VAL 18 - QD2 LEU 54 far 0 65 0 - 8.8-10.0 HB2 GLU 82 - QD1 LEU 77 far 0 53 0 - 8.8-9.5 HB2 GLU 82 - QD2 LEU 54 far 0 98 0 - 8.9-10.9 HB3 GLU 82 - QD1 LEU 77 far 0 53 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (1.15, 0.71, 26.03 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 117 + QD2 LEU 54 OK 77 81 100 96 1.8-3.6 8012=58, 8000/4664=28...(18) QD2 LEU 117 - QD1 LEU 114 far 10 65 15 - 4.5-5.6 HB3 LEU 54 - QD1 LEU 114 far 0 89 0 - 4.9-6.6 QG2 VAL 50 - QD2 LEU 54 far 0 81 0 - 5.5-6.8 QG2 VAL 50 - QD1 LEU 114 far 0 65 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (1.28, 0.71, 26.03 ppm; 3.29 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 80 + QD1 LEU 77 OK 45 48 100 94 4.0-4.5 7419/2.1=61, 7420=39...(13) QG2 ILE 80 - QD1 LEU 77 far 0 47 0 - 5.2-5.9 HG LEU 54 - QD1 LEU 114 far 0 89 0 - 5.5-7.3 QG2 ILE 80 - QD2 LEU 54 far 0 92 0 - 6.5-7.9 QG2 ILE 80 - QD1 LEU 114 far 0 77 0 - 6.6-7.7 QG2 THR 116 - QD2 LEU 54 far 0 95 0 - 7.2-8.2 QG2 THR 19 - QD1 LEU 114 far 0 57 0 - 7.5-9.4 QD1 ILE 80 - QD1 LEU 114 far 0 78 0 - 7.6-8.6 QG2 THR 19 - QD2 LEU 54 far 0 71 0 - 7.7-9.6 QD1 ILE 80 - QD2 LEU 54 far 0 93 0 - 8.0-9.3 QG2 THR 116 - QD1 LEU 114 far 0 80 0 - 8.1-8.7 HB3 LEU 84 - QD2 LEU 54 far 0 60 0 - 8.7-10.5 HB3 LEU 84 - QD1 LEU 77 far 0 27 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (0.21, 0.71, 26.03 ppm; 2.84 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 54 + QD2 LEU 54 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 21 + QD2 LEU 54 OK 74 85 100 87 1.8-2.5 3203/2.1=17, 6420/4.0=15...(23) QD2 LEU 21 + QD1 LEU 114 OK 30 70 90 47 3.5-4.5 6411/2.1=30, 6337/6336=7...(7) QD1 LEU 54 - QD1 LEU 114 far 0 89 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (0.71, 0.71, 26.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + QD2 LEU 54 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 73 73 - 100 QD1 LEU 77 + QD1 LEU 77 OK 43 43 - 100 Peak 3219 from cnoeabs.peaks (8.12, 4.06, 57.73 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA LEU 55 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (4.06, 4.06, 57.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + HA LEU 55 OK 100 100 - 100 Peak 3221 from cnoeabs.peaks (2.00, 4.06, 57.73 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 53 - HA LEU 55 far 0 78 0 - 7.4-8.0 HG2 PRO 60 - HA LEU 55 far 0 99 0 - 8.6-9.5 HG LEU 45 - HA LEU 55 far 0 60 0 - 9.2-12.7 HG LEU 114 - HA LEU 55 far 0 81 0 - 9.6-11.4 HB ILE 124 - HA LEU 55 far 0 87 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 3222 from cnoeabs.peaks (1.72, 4.06, 57.73 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 55 + HA LEU 55 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LEU 91 - HA LEU 55 far 0 89 0 - 7.2-9.6 HB2 ARG 53 - HA LEU 55 far 0 73 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (1.88, 4.06, 57.73 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 100 100 100 100 2.6-3.4 4.3=65, 2.1/3248=57...(21) HB2 LEU 58 - HA LEU 55 far 0 96 0 - 5.6-6.6 HB VAL 50 - HA LEU 55 far 0 100 0 - 9.4-11.2 HG LEU 84 - HA LEU 55 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (0.94, 4.06, 57.73 ppm; 3.11 A): 2 out of 8 assignments used, quality = 0.99: * QD1 LEU 55 + HA LEU 55 OK 98 100 100 98 2.2-4.0 3248=68, 2.1/3223=49...(20) QD1 LEU 117 + HA LEU 55 OK 54 68 100 79 2.5-4.3 2.1/7009=36, 3248=32...(16) QD1 ILE 63 - HA LEU 55 far 0 99 0 - 4.9-5.6 QD1 LEU 126 - HA LEU 55 far 0 65 0 - 6.0-15.5 QD2 LEU 27 - HA LEU 55 far 0 96 0 - 8.9-11.7 QG2 ILE 124 - HA LEU 55 far 0 76 0 - 8.9-11.5 QD1 LEU 27 - HA LEU 55 far 0 98 0 - 9.2-11.8 QG2 VAL 49 - HA LEU 55 far 0 92 0 - 9.6-12.0 Violated in 2 structures by 0.01 A. Peak 3225 from cnoeabs.peaks (0.85, 4.06, 57.73 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.3-4.0 4.0=97, 2.1/3223=76...(19) QD1 LEU 59 + HA LEU 55 OK 79 99 85 93 3.2-6.4 4.6/7071=35, 2.1/7011=28...(15) QD2 LEU 114 - HA LEU 55 far 0 100 0 - 6.1-7.8 QD2 LEU 126 - HA LEU 55 far 0 73 0 - 6.6-16.6 HB2 ASN 118 - HA LEU 55 far 0 68 0 - 7.2-10.8 QD1 LEU 93 - HA LEU 55 far 0 85 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (8.12, 2.00, 41.36 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.2-2.4 4.0=92, 1027/1.8=86...(18) H GLY 39 - HB2 LEU 41 far 0 38 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (4.06, 2.00, 41.36 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 55 + HB2 LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 - HB2 LEU 41 far 0 59 0 - 7.0-7.8 HD3 PRO 37 - HB2 LEU 41 far 0 56 0 - 8.8-10.3 HA TYR 102 - HB2 LEU 41 far 0 60 0 - 9.5-11.6 HA SER 112 - HB2 LEU 41 far 0 64 0 - 9.7-11.8 HA GLN 16 - HB2 LEU 41 far 0 40 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (2.00, 2.00, 41.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 HB2 LEU 41 + HB2 LEU 41 OK 50 50 - 100 Peak 3229 from cnoeabs.peaks (1.72, 2.00, 41.36 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 55 + HB2 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 53 - HB2 LEU 55 far 0 73 0 - 6.8-7.5 HB2 LEU 91 - HB2 LEU 55 far 0 89 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 3230 from cnoeabs.peaks (1.88, 2.00, 41.36 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 50 - HB2 LEU 41 far 0 64 0 - 6.6-9.1 HG LEU 84 - HB2 LEU 55 far 0 100 0 - 8.3-9.0 HB2 LEU 58 - HB2 LEU 55 far 0 96 0 - 8.4-9.2 HB VAL 50 - HB2 LEU 55 far 0 100 0 - 8.9-10.1 HB2 LEU 84 - HB2 LEU 55 far 0 85 0 - 9.0-10.6 HB ILE 22 - HB2 LEU 41 far 0 38 0 - 9.3-13.0 HB3 GLU 28 - HB2 LEU 41 far 0 55 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (0.94, 2.00, 41.36 ppm; 3.37 A): 3 out of 13 assignments used, quality = 1.00: * QD1 LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 ILE 63 + HB2 LEU 55 OK 98 99 100 99 2.3-3.2 8309=83, 8310/1.8=37...(13) QD1 LEU 41 + HB2 LEU 41 OK 64 64 100 100 2.1-3.0 3.1=100 QD2 LEU 27 - HB2 LEU 41 poor 17 58 30 - 2.7-5.9 QD1 LEU 117 - HB2 LEU 55 far 7 68 10 - 4.4-6.0 QD1 LEU 27 - HB2 LEU 41 far 3 61 5 - 3.9-7.1 HB2 GLN 42 - HB2 LEU 41 far 2 50 5 - 4.9-6.3 QG2 VAL 115 - HB2 LEU 41 far 0 59 0 - 7.0-8.7 QG2 VAL 49 - HB2 LEU 55 far 0 92 0 - 7.9-10.2 QD1 LEU 126 - HB2 LEU 55 far 0 65 0 - 8.1-17.8 QG2 ILE 22 - HB2 LEU 41 far 0 59 0 - 8.5-11.7 QD2 LEU 27 - HB2 LEU 55 far 0 96 0 - 9.1-12.0 QD1 LEU 27 - HB2 LEU 55 far 0 98 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (0.85, 2.00, 41.36 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 55 + HB2 LEU 55 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 59 + HB2 LEU 55 OK 23 99 25 93 4.7-7.5 3246/3.0=25, 3239/1.8=25...(22) QD2 LEU 114 - HB2 LEU 41 poor 12 64 50 38 4.5-5.9 7959/6338=12...(7) QD2 LEU 114 - HB2 LEU 55 far 0 100 0 - 6.6-8.1 HG13 ILE 22 - HB2 LEU 41 far 0 60 0 - 7.1-11.5 QD1 LEU 93 - HB2 LEU 55 far 0 85 0 - 8.5-10.0 QD2 LEU 126 - HB2 LEU 55 far 0 73 0 - 8.7-19.0 QG1 VAL 115 - HB2 LEU 41 far 0 50 0 - 9.4-10.5 HG13 ILE 80 - HB2 LEU 41 far 0 45 0 - 9.6-13.2 HG13 ILE 80 - HB2 LEU 55 far 0 81 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (8.12, 1.72, 41.36 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.6-2.9 1027=100, 3226/1.8=73...(18) HD22 ASN 79 - HB3 LEU 77 far 0 84 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.06, 1.72, 41.36 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-2.4 3.0=100 HA TYR 102 - HB3 LEU 77 far 0 89 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (2.00, 1.72, 41.36 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 53 - HB3 LEU 55 far 0 78 0 - 7.3-8.6 HG LEU 45 - HB3 LEU 55 far 0 60 0 - 8.8-12.4 HG LEU 114 - HB3 LEU 55 far 0 81 0 - 9.2-11.0 HB3 GLN 103 - HB3 LEU 77 far 0 77 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.72, 1.72, 41.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + HB3 LEU 55 OK 100 100 - 100 HB3 LEU 77 + HB3 LEU 77 OK 91 91 - 100 Peak 3237 from cnoeabs.peaks (1.88, 1.72, 41.36 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 81 - HB3 LEU 77 poor 13 64 50 40 4.0-6.1 5.0/8295=27, 7355/1.8=9...(4) HB3 GLU 73 - HB3 LEU 77 far 6 56 10 - 5.2-7.8 HG LEU 84 - HB3 LEU 55 far 0 100 0 - 7.3-8.8 HG LEU 84 - HB3 LEU 77 far 0 93 0 - 7.6-10.0 HB2 LEU 58 - HB3 LEU 55 far 0 96 0 - 7.7-8.9 HB2 LEU 84 - HB3 LEU 77 far 0 75 0 - 7.9-11.7 HB2 LEU 84 - HB3 LEU 55 far 0 85 0 - 8.5-9.7 HB VAL 50 - HB3 LEU 55 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (0.94, 1.72, 41.36 ppm; 3.59 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 ILE 63 + HB3 LEU 55 OK 98 99 100 99 3.4-4.2 8309/1.8=73, 8310=51...(12) QD1 LEU 117 + HB3 LEU 55 OK 50 68 100 74 2.9-4.7 ~7009=26, 3250=25...(13) QD1 LEU 126 - HB3 LEU 55 far 0 65 0 - 7.5-16.7 QG2 VAL 49 - HB3 LEU 77 far 0 82 0 - 8.5-10.3 QG2 VAL 49 - HB3 LEU 55 far 0 92 0 - 9.0-11.3 QD2 LEU 27 - HB3 LEU 55 far 0 96 0 - 9.1-12.2 QD1 LEU 27 - HB3 LEU 55 far 0 98 0 - 9.5-12.0 QD1 ILE 63 - HB3 LEU 77 far 0 92 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (0.85, 1.72, 41.36 ppm; 3.79 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 LEU 59 + HB3 LEU 55 OK 71 99 75 95 3.8-7.4 3246/3.0=28, 3253/3.1=26...(24) HG13 ILE 80 + HB3 LEU 77 OK 24 71 35 96 4.3-7.1 ~7411=33, ~7419=33...(15) QD2 LEU 114 - HB3 LEU 55 far 0 100 0 - 5.7-7.4 QD1 LEU 93 - HB3 LEU 55 far 0 85 0 - 7.0-8.6 QD2 LEU 126 - HB3 LEU 55 far 0 73 0 - 8.4-17.9 HB2 ASN 118 - HB3 LEU 55 far 0 68 0 - 9.0-12.2 HG13 ILE 80 - HB3 LEU 55 far 0 81 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (8.12, 1.88, 26.99 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HG LEU 55 OK 100 100 100 100 4.2-4.5 4.7=100 HD22 ASN 79 - HG3 PRO 68 poor 16 82 25 77 6.5-8.3 7200/7233=51...(4) Violated in 0 structures by 0.00 A. Peak 3241 from cnoeabs.peaks (4.06, 1.88, 26.99 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + HG LEU 55 OK 100 100 100 100 2.6-3.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (2.00, 1.88, 26.99 ppm; 2.67 A): 3 out of 8 assignments used, quality = 0.99: * HB2 LEU 55 + HG LEU 55 OK 93 100 100 93 2.5-3.0 3.0=72, 3.0/3223=28...(11) HB3 PRO 68 + HG3 PRO 68 OK 75 75 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HG3 PRO 68 OK 69 69 100 100 1.8-1.8 1.8=100 HG2 PRO 60 - HG LEU 55 far 0 99 0 - 7.5-8.5 HB3 ARG 53 - HG LEU 55 far 0 78 0 - 8.2-9.4 HB3 ARG 53 - HG3 PRO 68 far 0 67 0 - 9.8-12.9 HB2 ARG 71 - HG3 PRO 68 far 0 55 0 - 9.9-13.1 HB ILE 124 - HG LEU 55 far 0 87 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (1.72, 1.88, 26.99 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 55 + HG LEU 55 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 91 - HG LEU 55 far 0 89 0 - 7.3-9.6 HG2 ARG 71 - HG3 PRO 68 far 0 58 0 - 8.1-12.3 HB2 ARG 53 - HG LEU 55 far 0 73 0 - 8.3-9.6 HB2 ARG 53 - HG3 PRO 68 far 0 62 0 - 9.9-12.7 HB3 ARG 71 - HG3 PRO 68 far 0 86 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.88, 1.88, 26.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 55 + HG LEU 55 OK 100 100 - 100 HG3 PRO 68 + HG3 PRO 68 OK 82 82 - 100 Peak 3245 from cnoeabs.peaks (0.94, 1.88, 26.99 ppm; 3.56 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 63 + HG LEU 55 OK 97 99 100 97 2.6-4.3 8309/3.0=54...(14) QD1 LEU 117 + HG LEU 55 OK 33 68 70 69 3.9-5.8 2.1/8297=19...(17) QG2 VAL 49 - HG3 PRO 68 far 0 80 0 - 5.3-6.5 QD1 LEU 126 - HG LEU 55 far 0 65 0 - 6.4-16.8 QG2 ILE 124 - HG LEU 55 far 0 76 0 - 8.4-11.8 QD1 ILE 63 - HG3 PRO 68 far 0 90 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (0.85, 1.88, 26.99 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 59 + HG LEU 55 OK 92 99 95 98 2.4-5.3 3.2/7080=38, 3258=32...(24) QD2 LEU 126 - HG LEU 55 far 0 73 0 - 6.9-18.2 QD2 LEU 114 - HG LEU 55 far 0 100 0 - 7.6-9.8 QD1 LEU 93 - HG LEU 55 far 0 85 0 - 7.6-10.1 HB2 ASN 118 - HG LEU 55 far 0 68 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (8.12, 0.94, 23.76 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 55 + QD1 LEU 55 OK 100 100 100 100 4.1-4.4 1028/2.1=58, 1030/2.1=56...(14) HD22 ASN 79 + QG2 VAL 49 OK 79 80 100 99 2.2-3.5 7383=62, 1.7/7381=54...(19) H LEU 55 - QD1 LEU 117 poor 20 61 45 72 4.6-6.0 ~7009=26, 246/2.1=25...(8) H LEU 55 - QG2 VAL 49 far 0 90 0 - 7.3-9.7 HD22 ASN 79 - QD1 LEU 55 far 0 93 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (4.06, 0.94, 23.76 ppm; 3.04 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 55 + QD1 LEU 55 OK 98 100 100 98 2.2-4.0 3224=60, 3223/2.1=46...(20) HA LEU 55 + QD1 LEU 117 OK 45 61 100 74 2.5-4.3 7009/2.1=34, 3224=33...(13) HA VAL 120 - QD1 LEU 117 far 0 34 0 - 5.9-6.9 HA SER 44 - QG2 VAL 49 far 0 84 0 - 6.3-8.8 HA SER 112 - QD1 LEU 117 far 0 61 0 - 8.2-9.7 HA VAL 120 - QD1 LEU 55 far 0 68 0 - 8.4-12.0 HA TYR 102 - QG2 VAL 49 far 0 85 0 - 8.7-10.9 HA LEU 55 - QG2 VAL 49 far 0 90 0 - 9.6-12.0 Violated in 2 structures by 0.01 A. Peak 3249 from cnoeabs.peaks (2.00, 0.94, 23.76 ppm; 3.69 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 PRO 68 + QG2 VAL 49 OK 55 73 85 88 4.2-5.7 ~6905=40, 3.9/7240=37...(9) HB2 LEU 55 - QD1 LEU 117 poor 15 61 35 72 4.4-6.0 ~7009=28, 3.0/3224=24...(11) HG2 PRO 68 - QG2 VAL 49 far 3 67 5 - 5.1-6.1 HB3 ARG 53 - QG2 VAL 49 far 3 65 5 - 3.6-8.1 HB2 LYS 46 - QG2 VAL 49 far 0 89 0 - 6.7-10.4 HG LEU 114 - QD1 LEU 117 far 0 42 0 - 6.8-7.9 HB ILE 124 - QD1 LEU 117 far 0 47 0 - 6.9-8.9 HB3 ARG 53 - QD1 LEU 55 far 0 78 0 - 7.3-8.8 HG2 PRO 60 - QD1 LEU 55 far 0 99 0 - 7.3-8.8 HB ILE 124 - QD1 LEU 55 far 0 87 0 - 7.8-12.9 HG LEU 45 - QG2 VAL 49 far 0 48 0 - 7.8-9.6 HB2 LEU 55 - QG2 VAL 49 far 0 90 0 - 7.9-10.2 HG LEU 45 - QD1 LEU 117 far 0 30 0 - 8.3-11.7 HB2 GLU 94 - QD1 LEU 117 far 0 60 0 - 8.4-10.6 HB3 ARG 53 - QD1 LEU 117 far 0 41 0 - 8.5-10.3 HB2 ARG 71 - QG2 VAL 49 far 0 53 0 - 8.5-10.0 HG2 PRO 60 - QD1 LEU 117 far 0 58 0 - 8.9-10.4 HG LEU 114 - QD1 LEU 55 far 0 81 0 - 9.0-10.6 HG LEU 45 - QD1 LEU 55 far 0 60 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (1.72, 0.94, 23.76 ppm; 3.36 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 55 + QD1 LEU 55 OK 100 100 100 100 1.9-2.5 3.1=100 HB3 LEU 55 + QD1 LEU 117 OK 40 61 100 66 2.9-4.7 ~7009=22, 3.0/3224=20...(13) HB2 LEU 91 + QD1 LEU 117 OK 23 48 95 50 3.4-4.9 ~8369=8, ~8372=8...(12) HB2 LEU 91 - QD1 LEU 55 far 13 89 15 - 4.4-7.6 HB2 ARG 53 - QG2 VAL 49 far 3 60 5 - 4.3-8.0 HG2 ARG 71 - QG2 VAL 49 far 0 55 0 - 7.0-10.3 HB2 ARG 53 - QD1 LEU 55 far 0 73 0 - 7.7-8.9 HB3 ARG 71 - QG2 VAL 49 far 0 84 0 - 8.2-10.9 HB3 LEU 77 - QG2 VAL 49 far 0 87 0 - 8.5-10.3 HB2 ARG 53 - QD1 LEU 117 far 0 38 0 - 9.0-10.5 HB3 LEU 55 - QG2 VAL 49 far 0 90 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (1.88, 0.94, 23.76 ppm; 3.02 A): 1 out of 21 assignments used, quality = 1.00: * HG LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 55 - QD1 LEU 117 poor 13 61 40 54 3.9-5.8 3223/3224=13...(14) HB2 LEU 58 - QD1 LEU 117 far 5 54 10 - 4.2-6.0 HG3 PRO 68 - QG2 VAL 49 far 0 80 0 - 5.3-6.5 HB VAL 50 - QG2 VAL 49 far 0 90 0 - 5.5-6.7 HB2 LEU 58 - QD1 LEU 55 far 0 96 0 - 5.9-8.6 HG LEU 84 - QD1 LEU 55 far 0 100 0 - 6.0-7.9 HB2 LYS 119 - QD1 LEU 117 far 0 61 0 - 6.0-6.7 HB2 LEU 84 - QD1 LEU 55 far 0 85 0 - 6.3-8.3 HB2 ARG 92 - QD1 LEU 117 far 0 58 0 - 7.8-9.4 HB2 ARG 92 - QD1 LEU 55 far 0 99 0 - 7.8-10.8 HB2 LEU 84 - QD1 LEU 117 far 0 45 0 - 7.8-9.7 HG LEU 84 - QD1 LEU 117 far 0 60 0 - 7.9-9.3 HB2 ARG 81 - QD1 LEU 55 far 0 73 0 - 8.1-11.2 HB3 GLU 28 - QG2 VAL 49 far 0 80 0 - 8.8-12.2 HB VAL 50 - QD1 LEU 55 far 0 100 0 - 9.1-10.9 HB2 ARG 81 - QG2 VAL 49 far 0 60 0 - 9.1-10.6 HB2 LYS 119 - QD1 LEU 55 far 0 100 0 - 9.1-12.4 HB3 GLU 73 - QG2 VAL 49 far 0 53 0 - 9.5-12.1 HB2 GLU 28 - QG2 VAL 49 far 0 69 0 - 9.6-12.6 HB VAL 50 - QD1 LEU 117 far 0 61 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (0.94, 0.94, 23.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + QD1 LEU 55 OK 100 100 - 100 QG2 VAL 49 + QG2 VAL 49 OK 78 78 - 100 QD1 LEU 117 + QD1 LEU 117 OK 34 34 - 100 Peak 3253 from cnoeabs.peaks (0.85, 0.94, 23.76 ppm; 2.40 A): 2 out of 18 assignments used, quality = 1.00: * QD2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 59 + QD1 LEU 55 OK 59 99 90 66 1.8-5.6 3259=15, 3246/2.1=12...(20) QD1 LEU 59 - QD1 LEU 117 poor 14 59 75 32 2.0-5.5 7084/2.1=11, 8554/2.1=6...(10) QD1 LEU 93 - QD1 LEU 117 poor 9 45 55 35 3.0-5.0 7607/3.8=14, 2.1/7606=7...(8) QD2 LEU 55 - QD1 LEU 117 far 3 61 5 - 2.7-5.7 HB2 ASN 118 - QD1 LEU 117 far 0 34 0 - 4.5-6.4 QD2 LEU 114 - QD1 LEU 117 far 0 60 0 - 4.6-5.5 QD2 LEU 126 - QD1 LEU 117 far 0 38 0 - 5.5-11.8 QD1 LEU 93 - QD1 LEU 55 far 0 85 0 - 5.5-7.2 HG13 ILE 80 - QG2 VAL 49 far 0 67 0 - 5.5-7.8 QD2 LEU 126 - QD1 LEU 55 far 0 73 0 - 5.9-16.0 QD2 LEU 114 - QD1 LEU 55 far 0 100 0 - 6.0-7.5 QG1 VAL 115 - QD1 LEU 117 far 0 47 0 - 6.8-7.7 QD2 LEU 55 - QG2 VAL 49 far 0 90 0 - 7.3-10.2 HB2 ASN 118 - QD1 LEU 55 far 0 68 0 - 8.0-11.0 HG13 ILE 80 - QD1 LEU 55 far 0 81 0 - 8.8-11.4 QD2 LEU 114 - QG2 VAL 49 far 0 89 0 - 8.9-10.1 QG1 VAL 115 - QD1 LEU 55 far 0 87 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (8.12, 0.85, 26.09 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 55 OK 100 100 100 100 3.6-4.2 4.6=100 H LEU 55 + QD1 LEU 59 OK 29 59 55 88 5.5-8.4 3.0/3225=34...(10) HD22 ASN 79 - QD2 LEU 55 far 0 93 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (4.06, 0.85, 26.09 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.3-4.0 4.0=100 HA LEU 55 + QD1 LEU 59 OK 52 59 90 97 3.2-6.4 3225=44, 7071/4.6=42...(16) HA VAL 120 - QD1 LEU 59 far 0 33 0 - 6.2-8.7 HA VAL 120 - QD2 LEU 55 far 0 68 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (2.00, 0.85, 26.09 ppm; 3.63 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 55 - QD1 LEU 59 poor 15 59 25 - 4.7-7.5 HB ILE 124 - QD1 LEU 59 poor 11 45 25 - 4.4-8.8 HG2 PRO 60 - QD1 LEU 59 far 8 56 15 - 5.0-7.4 HG2 PRO 60 - QD2 LEU 55 far 0 99 0 - 6.3-8.7 HB3 ARG 53 - QD2 LEU 55 far 0 78 0 - 6.7-8.1 HB ILE 124 - QD2 LEU 55 far 0 87 0 - 9.5-12.9 HB3 ARG 53 - QD1 LEU 59 far 0 39 0 - 9.5-11.7 HG LEU 114 - QD2 LEU 55 far 0 81 0 - 9.6-11.7 HG LEU 45 - QD2 LEU 55 far 0 60 0 - 9.7-12.3 HG LEU 114 - QD1 LEU 59 far 0 41 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (1.72, 0.85, 26.09 ppm; 3.59 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.3-3.1 3.1=100 HB3 LEU 55 + QD1 LEU 59 OK 39 59 70 93 3.8-7.4 3239=31, 3.0/3246=25...(24) HB2 LEU 91 + QD1 LEU 59 OK 21 47 75 61 4.0-6.4 7584/7533=13, ~3415=8...(16) HB2 LEU 91 - QD2 LEU 55 far 0 89 0 - 5.9-8.7 HB2 ARG 53 - QD2 LEU 55 far 0 73 0 - 6.6-8.4 HB2 ARG 53 - QD1 LEU 59 far 0 36 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (1.88, 0.85, 26.09 ppm; 3.30 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 55 + QD1 LEU 59 OK 47 59 85 93 2.4-5.3 3246=32, 2.1/3253=28...(23) HB2 LEU 58 - QD1 LEU 59 far 5 53 10 - 2.8-6.1 HB2 LEU 58 - QD2 LEU 55 far 0 96 0 - 5.3-8.7 HG LEU 84 - QD2 LEU 55 far 0 100 0 - 6.2-8.5 HB2 ARG 92 - QD1 LEU 59 far 0 56 0 - 6.5-8.4 HB2 LEU 84 - QD2 LEU 55 far 0 85 0 - 6.7-9.2 HB2 LYS 119 - QD1 LEU 59 far 0 59 0 - 8.0-10.5 HB2 ARG 81 - QD2 LEU 55 far 0 73 0 - 8.1-10.4 HG LEU 84 - QD1 LEU 59 far 0 58 0 - 8.3-12.5 HB2 LEU 84 - QD1 LEU 59 far 0 44 0 - 8.5-12.2 HB2 ARG 92 - QD2 LEU 55 far 0 99 0 - 9.2-12.4 HB VAL 50 - QD2 LEU 55 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3259 from cnoeabs.peaks (0.94, 0.85, 26.09 ppm; 2.58 A): 3 out of 15 assignments used, quality = 1.00: * QD1 LEU 55 + QD2 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 63 + QD2 LEU 55 OK 84 99 100 85 1.7-3.6 8309/3.1=26, 8310/3.1=15...(21) QD1 LEU 55 + QD1 LEU 59 OK 43 59 90 82 1.8-5.6 3253=33, 2.1/3246=14...(23) QG2 ILE 124 - QD1 LEU 59 poor 9 38 25 - 3.4-7.3 QD1 LEU 117 - QD1 LEU 59 poor 9 33 80 34 2.0-5.5 3253=8, 2.1/8554=8...(10) QD1 LEU 126 - QD1 LEU 59 poor 8 32 25 - 2.5-11.1 QD1 LEU 117 - QD2 LEU 55 far 7 68 10 - 2.7-5.7 QD1 ILE 63 - QD1 LEU 59 far 0 57 0 - 4.9-7.1 QD1 LEU 126 - QD2 LEU 55 far 0 65 0 - 6.9-12.6 QG2 VAL 49 - QD2 LEU 55 far 0 92 0 - 7.3-10.2 QG2 ILE 124 - QD2 LEU 55 far 0 76 0 - 7.8-10.8 QG2 VAL 115 - QD1 LEU 59 far 0 54 0 - 9.3-12.5 QD2 LEU 27 - QD2 LEU 55 far 0 96 0 - 9.3-11.6 QD1 LEU 27 - QD2 LEU 55 far 0 98 0 - 9.5-11.5 QD2 LEU 27 - QD1 LEU 59 far 0 53 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 3260 from cnoeabs.peaks (0.85, 0.85, 26.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 QD1 LEU 59 + QD1 LEU 59 OK 57 57 - 100 Peak 3261 from cnoeabs.peaks (7.62, 4.17, 57.27 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 57 + HA GLU 56 OK 62 63 100 99 3.3-3.5 3.6=94, 259/3.0=34...(16) Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (4.17, 4.17, 57.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 Peak 3263 from cnoeabs.peaks (2.04, 4.17, 57.27 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 PRO 60 - HA GLU 56 far 15 99 15 - 4.9-5.8 HB ILE 63 - HA GLU 56 far 7 73 10 - 4.9-5.8 HB3 ARG 53 - HA GLU 56 far 0 85 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (1.79, 4.17, 57.27 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.6-2.8 3.0=100 HB2 PRO 60 + HA GLU 56 OK 91 97 100 94 3.3-5.1 2.3/7024=61, 1.8/3266=32...(15) HG13 ILE 63 + HA GLU 56 OK 57 63 95 96 4.1-5.2 3270/3.0=23, 1.8/7022=22...(27) HB3 ARG 57 - HA GLU 56 far 0 83 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (2.25, 4.17, 57.27 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.0-3.5 4.0=100 HG3 GLU 64 - HA GLU 56 far 0 98 0 - 9.6-12.5 HB2 CYS 87 - HA GLU 56 far 0 76 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (2.31, 4.17, 57.27 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.2-3.7 4.0=96, 3285/2.9=37...(22) HB3 PRO 60 + HA GLU 56 OK 96 100 100 96 3.3-5.3 2.3/7024=70, 4.2/8301=36...(14) HB2 LEU 54 - HA GLU 56 far 0 92 0 - 7.5-8.0 HB3 GLU 82 - HA GLU 56 far 0 73 0 - 8.1-11.5 HB2 GLU 82 - HA GLU 56 far 0 73 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (7.62, 2.04, 29.53 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.1-3.1 1033=100, 3273/1.8=44...(17) H ARG 57 + HB2 GLU 56 OK 59 63 100 95 3.0-3.7 259=63, 4.6/1033=35...(15) H GLU 56 - HB3 ARG 53 far 10 65 15 - 4.7-5.7 HD21 ASN 12 - HB3 GLU 38 far 2 42 5 - 4.8-12.6 H ARG 57 - HB3 ARG 53 far 2 33 5 - 5.0-6.7 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (4.17, 2.04, 29.53 ppm; 3.96 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 78 + HB3 ARG 81 OK 92 94 100 98 3.8-5.0 6114/1.8=87, 7449=50...(8) HA PRO 37 - HB3 GLU 38 far 0 23 0 - 5.5-6.6 HA ASN 108 - HB3 GLU 38 far 0 23 0 - 6.2-8.8 HA GLU 56 - HB3 ARG 53 far 0 65 0 - 6.5-8.3 HA PRO 68 - HB3 ARG 53 far 0 50 0 - 7.0-9.8 HA3 GLY 61 - HB2 GLU 56 far 0 71 0 - 7.2-8.9 HA PHE 83 - HB3 ARG 81 far 0 71 0 - 7.3-8.4 HA PHE 83 - HB2 GLU 56 far 0 81 0 - 7.5-9.2 HA PHE 83 - HB3 ARG 53 far 0 45 0 - 9.1-10.5 HA GLU 28 - HB3 ARG 53 far 0 59 0 - 9.6-11.3 HA PRO 68 - HB2 GLU 56 far 0 87 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3269 from cnoeabs.peaks (2.04, 2.04, 29.53 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 HB3 ARG 81 + HB3 ARG 81 OK 86 86 - 100 HB3 ARG 53 + HB3 ARG 53 OK 48 48 - 100 HB3 GLU 38 + HB3 GLU 38 OK 30 30 - 100 Peak 3270 from cnoeabs.peaks (1.79, 2.04, 29.53 ppm; 3.13 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 63 + HB2 GLU 56 OK 55 63 100 88 3.4-4.5 2.1/7027=18, 1.8/3521=13...(24) HB2 PRO 60 - HB2 GLU 56 far 10 97 10 - 4.3-7.1 HB3 ARG 57 - HB2 GLU 56 far 4 83 5 - 4.6-6.7 HB3 GLU 56 - HB3 ARG 53 far 0 65 0 - 4.8-7.2 HB2 PRO 37 - HB3 GLU 38 far 0 41 0 - 4.8-6.4 HB3 ARG 57 - HB3 ARG 53 far 0 47 0 - 5.5-8.3 HG13 ILE 63 - HB3 ARG 53 far 0 33 0 - 6.4-7.7 HB2 PRO 60 - HB3 ARG 53 far 0 59 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (2.25, 2.04, 29.53 ppm; 3.13 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 38 + HB3 GLU 38 OK 42 42 100 100 2.3-3.0 3.0=100 HG2 GLU 38 + HB3 GLU 38 OK 41 41 100 100 2.3-3.0 3.0=100 HG2 GLU 56 - HB3 ARG 53 far 0 65 0 - 5.1-8.7 HG3 GLU 15 - HB3 GLU 38 far 0 42 0 - 6.2-9.8 HB2 PRO 68 - HB3 ARG 53 far 0 58 0 - 7.8-11.0 HG3 GLU 64 - HB3 ARG 81 far 0 90 0 - 7.8-11.7 HB2 PRO 68 - HB2 GLU 56 far 0 96 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (2.31, 2.04, 29.53 ppm; 3.74 A): 2 out of 13 assignments used, quality = 1.00: * HG3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 60 + HB2 GLU 56 OK 23 100 25 91 3.8-6.9 3278/1.8=31, ~7024=29...(17) HB2 LEU 54 - HB3 ARG 53 poor 19 54 80 45 4.2-6.0 1019/4.4=37, 6994/8217=7 HB2 GLU 82 - HB3 ARG 81 poor 10 64 35 45 4.7-6.1 3.7/393=39, ~8516=4, ~8515=4 HB3 GLU 82 - HB3 ARG 81 far 3 64 5 - 5.1-7.3 HG3 GLU 56 - HB3 ARG 53 far 0 65 0 - 5.8-8.3 HB2 LEU 54 - HB2 GLU 56 far 0 92 0 - 6.2-7.6 HB3 GLU 82 - HB2 GLU 56 far 0 73 0 - 7.9-11.1 HB3 PRO 60 - HB3 ARG 53 far 0 64 0 - 8.7-12.2 HB2 GLU 82 - HB2 GLU 56 far 0 73 0 - 9.0-11.9 HB3 GLU 82 - HB3 ARG 53 far 0 40 0 - 9.2-11.7 HB2 GLU 82 - HB3 ARG 53 far 0 40 0 - 9.6-12.0 HG2 GLN 16 - HB3 GLU 38 far 0 38 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (7.62, 1.79, 29.53 ppm; 3.28 A): 3 out of 4 assignments used, quality = 0.99: * H GLU 56 + HB3 GLU 56 OK 98 100 100 98 2.1-3.5 3.7=71, 1033/1.8=69...(9) H ARG 57 + HB3 GLU 56 OK 55 63 100 87 3.6-4.0 259/1.8=41, 4.6=35...(11) H ARG 57 + HB3 ARG 57 OK 22 22 100 98 2.1-3.6 3.7=68, 1039/1.8=45...(18) H GLU 56 - HB3 ARG 57 far 7 45 15 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (4.17, 1.79, 29.53 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 56 - HB3 ARG 57 far 2 45 5 - 5.4-6.6 HA3 GLY 61 - HB3 GLU 56 far 0 71 0 - 6.7-8.2 HA PHE 83 - HB3 GLU 56 far 0 81 0 - 7.3-9.9 HA PHE 83 - HB3 ARG 57 far 0 30 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (2.04, 1.79, 29.53 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HB3 GLU 56 far 7 73 10 - 4.3-6.3 HB2 GLU 56 - HB3 ARG 57 far 0 45 0 - 4.6-6.7 HB3 ARG 53 - HB3 GLU 56 far 0 85 0 - 4.8-7.2 HG3 PRO 60 - HB3 GLU 56 far 0 99 0 - 5.0-7.7 HB3 ARG 53 - HB3 ARG 57 far 0 33 0 - 5.5-8.3 HG3 PRO 60 - HB3 ARG 57 far 0 43 0 - 6.6-7.5 HB ILE 63 - HB3 ARG 57 far 0 27 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.79, 1.79, 29.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 HB3 ARG 57 + HB3 ARG 57 OK 31 31 - 100 Peak 3277 from cnoeabs.peaks (2.25, 1.79, 29.53 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 56 - HB3 ARG 57 far 0 45 0 - 7.0-8.5 HB3 LEU 117 - HB3 ARG 57 far 0 39 0 - 8.6-10.5 HG3 GLU 64 - HB3 GLU 56 far 0 98 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3278 from cnoeabs.peaks (2.31, 1.79, 29.53 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 60 + HB3 GLU 56 OK 73 100 80 92 3.2-6.8 ~7024=29, 3266/3.0=26...(19) HB2 LEU 54 - HB3 ARG 57 far 0 37 0 - 5.4-7.5 HB3 PRO 60 - HB3 ARG 57 far 0 44 0 - 6.5-8.7 HB2 LEU 54 - HB3 GLU 56 far 0 92 0 - 6.5-8.4 HG3 GLU 56 - HB3 ARG 57 far 0 45 0 - 7.1-8.7 HB3 GLU 82 - HB3 GLU 56 far 0 73 0 - 8.0-12.3 HB2 GLU 82 - HB3 GLU 56 far 0 73 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3279 from cnoeabs.peaks (7.62, 2.25, 35.00 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.6-4.1 1035=97, 1033/3.0=74...(14) H ARG 57 + HG2 GLU 56 OK 59 63 100 94 4.7-5.1 259/3.0=45, 4.6/1035=41...(12) Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (4.17, 2.25, 35.00 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.0-3.5 4.0=100 HA3 GLY 61 - HG2 GLU 56 poor 11 71 40 39 4.9-7.9 ~280=21, ~279=13, ~282=11 HA PHE 83 - HG2 GLU 56 far 0 81 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 3281 from cnoeabs.peaks (2.04, 2.25, 35.00 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 63 + HG2 GLU 56 OK 69 73 100 94 2.5-4.0 3287/1.8=29, 2.1/7025=21...(24) HB3 ARG 53 - HG2 GLU 56 far 4 85 5 - 5.1-8.7 HG3 PRO 60 - HG2 GLU 56 far 0 99 0 - 5.8-8.3 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (1.79, 2.25, 35.00 ppm; 3.77 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.6-3.0 3.0=100 HG13 ILE 63 + HG2 GLU 56 OK 61 63 100 97 2.0-3.8 3.0/3281=24, 3270/3.0=24...(26) HB2 PRO 60 + HG2 GLU 56 OK 37 97 50 77 3.9-6.9 ~3447=17, 3264/4.0=17...(12) HB3 ARG 57 - HG2 GLU 56 far 0 83 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.25, 2.25, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 Peak 3284 from cnoeabs.peaks (2.31, 2.25, 35.00 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 60 - HG2 GLU 56 poor 20 100 30 65 3.6-7.2 3278/3.0=18, 3266/4.0=15...(11) HB3 GLU 82 - HG2 GLU 56 far 0 73 0 - 6.0-9.9 HB2 LEU 54 - HG2 GLU 56 far 0 92 0 - 6.9-9.4 HB2 GLU 82 - HG2 GLU 56 far 0 73 0 - 7.4-10.8 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (7.62, 2.31, 35.00 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG3 GLU 56 OK 100 100 100 100 3.2-4.3 1035/1.8=76, 1033/3.0=74...(13) H ARG 57 + HG3 GLU 56 OK 52 63 90 92 4.9-5.7 259/3.0=46, 261/1.8=34...(12) Violated in 2 structures by 0.00 A. Peak 3286 from cnoeabs.peaks (4.17, 2.31, 35.00 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-3.7 4.0=100 HA3 GLY 61 - HG3 GLU 56 poor 14 71 20 - 4.9-7.7 HA PHE 83 - HG3 GLU 56 far 0 81 0 - 7.0-8.6 HA PRO 68 - HG3 GLU 56 far 0 87 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3287 from cnoeabs.peaks (2.04, 2.31, 35.00 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 63 + HG3 GLU 56 OK 70 73 100 96 2.5-3.8 3281/1.8=30, 4.0/8303=25...(27) HB3 ARG 53 - HG3 GLU 56 far 0 85 0 - 5.8-8.3 HG3 PRO 60 - HG3 GLU 56 far 0 99 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (1.79, 2.31, 35.00 ppm; 3.76 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HG13 ILE 63 + HG3 GLU 56 OK 61 63 100 97 2.1-3.9 3270/3.0=24, 3.0/3287=24...(29) HB2 PRO 60 + HG3 GLU 56 OK 35 97 45 81 4.3-7.3 2.3/3447=25, 4.2/280=18...(14) HB3 ARG 57 - HG3 GLU 56 far 0 83 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3289 from cnoeabs.peaks (2.25, 2.31, 35.00 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 64 - HG3 GLU 56 far 0 98 0 - 8.4-11.1 HB2 PRO 68 - HG3 GLU 56 far 0 96 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (2.31, 2.31, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 3291 from cnoeabs.peaks (7.59, 4.11, 56.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 57 + HA ARG 57 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 56 + HA ARG 57 OK 21 63 55 62 4.9-5.3 3.7/3294=17, 3299/3.0=16...(10) H SER 113 - HA ASN 108 far 0 35 0 - 6.1-6.8 HD21 ASN 12 - HA ASN 108 far 0 26 0 - 8.7-15.5 H CYS 52 - HA ALA 98 far 0 43 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3292 from cnoeabs.peaks (4.11, 4.11, 56.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HA ARG 57 OK 100 100 - 100 HA ALA 98 + HA ALA 98 OK 41 41 - 100 Peak 3293 from cnoeabs.peaks (2.07, 4.11, 56.72 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 57 + HA ARG 57 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 101 + HA ALA 98 OK 25 33 100 75 3.1-4.5 4.0/1729=25, 3.1/7717=17...(11) HG3 PRO 60 - HA ARG 57 poor 6 68 40 21 4.7-5.3 ~1043=6, 2.3/3297=5...(7) HB3 ARG 81 - HA ALA 98 far 0 46 0 - 5.5-8.3 HB3 GLU 38 - HA ASN 108 far 0 37 0 - 6.2-8.8 HB2 LEU 114 - HA ASN 108 far 0 39 0 - 8.5-10.5 HB2 GLN 105 - HA ALA 98 far 0 63 0 - 8.8-10.4 HB2 LEU 101 - HA ASN 108 far 0 21 0 - 9.0-10.6 HB ILE 63 - HA ARG 57 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (1.81, 4.11, 56.72 ppm; 3.32 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 57 + HA ARG 57 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 56 + HA ARG 57 OK 59 83 85 84 4.1-5.5 ~259=28, 1040/3.0=24...(16) HB2 PRO 60 - HA ARG 57 lone 5 98 40 13 4.0-6.4 ~1043=4, ~262=4...(4) HG3 ARG 53 - HA ARG 57 far 0 92 0 - 7.0-9.7 HG13 ILE 63 - HA ARG 57 far 0 99 0 - 7.9-9.0 HB3 GLN 105 - HA ALA 98 far 0 62 0 - 8.0-8.6 HG3 GLU 73 - HA ALA 98 far 0 35 0 - 8.5-11.4 HG2 GLU 73 - HA ALA 98 far 0 36 0 - 8.9-12.6 HG LEU 41 - HA ASN 108 far 0 30 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (1.58, 4.11, 56.72 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 57 + HA ARG 57 OK 100 100 100 100 2.5-3.8 3.6=100 HG2 ARG 81 - HA ALA 98 poor 16 64 25 - 4.3-8.6 HG3 ARG 81 - HA ALA 98 poor 16 64 25 - 4.4-8.2 HG LEU 126 - HA ARG 57 far 0 92 0 - 6.0-18.5 HB3 LEU 126 - HA ARG 57 far 0 76 0 - 6.8-20.6 HG12 ILE 63 - HA ARG 57 far 0 78 0 - 7.9-8.8 HB2 LEU 126 - HA ARG 57 far 0 78 0 - 7.9-19.0 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (1.47, 4.11, 56.72 ppm; 3.48 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 57 + HA ARG 57 OK 100 100 100 100 2.6-3.7 3.6=87, 2.9/3297=53...(24) HB3 LEU 101 + HA ALA 98 OK 22 33 90 73 2.4-5.2 4.0/1729=23, 1.8/6173=16...(13) HG2 LYS 109 - HA ASN 108 far 0 36 0 - 5.0-5.7 HB3 LEU 58 - HA ARG 57 far 0 83 0 - 6.2-6.6 QB ALA 14 - HA ASN 108 far 0 42 0 - 6.3-7.3 HG LEU 24 - HA ARG 57 far 0 89 0 - 6.9-8.0 HB3 LEU 45 - HA ALA 98 far 0 51 0 - 7.4-8.6 HB3 LEU 101 - HA ASN 108 far 0 21 0 - 8.7-11.0 HG2 LYS 109 - HA ALA 98 far 0 56 0 - 8.9-11.0 HD2 LYS 46 - HA ALA 98 far 0 60 0 - 10.0-11.4 Violated in 6 structures by 0.02 A. Peak 3297 from cnoeabs.peaks (3.31, 4.11, 56.72 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HD2 ARG 57 + HA ARG 57 OK 99 100 100 99 1.9-2.7 3332=77, 1.8/3298=50...(20) HD3 PRO 60 - HA ARG 57 lone 7 76 45 20 4.0-6.2 1043/3.0=8, 3305/3.0=3...(6) HD3 ARG 85 - HA ALA 98 far 0 49 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (3.12, 4.11, 56.72 ppm; 3.65 A): 2 out of 9 assignments used, quality = 1.00: * HD3 ARG 57 + HA ARG 57 OK 100 100 100 100 1.9-3.8 1.8/3297=75, 3340=62...(20) HB3 ASP 100 + HA ALA 98 OK 26 61 60 70 4.6-6.5 7676/3.6=26, 3.8/1724=24...(7) HB2 PHE 107 - HA ASN 108 poor 7 36 20 - 4.1-5.7 HD3 ARG 81 - HA ALA 98 far 6 62 10 - 4.1-9.4 HD3 ARG 53 - HA ARG 57 far 0 60 0 - 7.6-10.1 HB3 CYS 76 - HA ALA 98 far 0 59 0 - 7.8-10.6 HB3 ASP 100 - HA ASN 108 far 0 40 0 - 7.9-9.4 HB3 CYS 52 - HA ARG 57 far 0 99 0 - 9.2-10.9 HB2 PHE 107 - HA ALA 98 far 0 56 0 - 9.8-12.3 Violated in 1 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (7.59, 2.07, 29.15 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.1-3.3 1039=100, 1466/265=48...(19) H GLU 56 + HB2 ARG 57 OK 42 63 90 74 4.2-5.7 4.6/1039=37...(11) HD21 ASN 12 - HB3 GLU 38 far 3 68 5 - 4.8-12.6 H CYS 52 - HB2 ARG 57 far 0 78 0 - 8.5-10.9 H LYS 119 - HB2 ARG 57 far 0 100 0 - 9.7-13.6 H SER 113 - HB3 GLU 38 far 0 84 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (4.11, 2.07, 29.15 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 24 + HB2 ARG 57 OK 37 90 45 91 4.1-5.9 ~8479=28, 3308/1.8=27...(15) HA PRO 37 - HB3 GLU 38 far 0 53 0 - 5.5-6.6 HA ASN 108 - HB3 GLU 38 far 0 53 0 - 6.2-8.8 HA3 GLY 25 - HB2 ARG 57 far 0 100 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (2.07, 2.07, 29.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 HB3 GLU 38 + HB3 GLU 38 OK 89 89 - 100 Peak 3302 from cnoeabs.peaks (1.81, 2.07, 29.15 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 41 - HB3 GLU 38 far 0 75 0 - 4.7-8.0 HB2 PRO 37 - HB3 GLU 38 far 0 61 0 - 4.8-6.4 HB3 GLU 56 - HB2 ARG 57 far 0 83 0 - 5.2-6.4 HB2 PRO 60 - HB2 ARG 57 far 0 98 0 - 6.5-8.7 HG3 ARG 53 - HB2 ARG 57 far 0 92 0 - 6.6-9.8 HG13 ILE 63 - HB2 ARG 57 far 0 99 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.58, 2.07, 29.15 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 126 - HB2 ARG 57 far 0 92 0 - 5.3-17.3 HB3 LEU 126 - HB2 ARG 57 far 0 76 0 - 6.9-19.6 HB2 LEU 126 - HB2 ARG 57 far 0 78 0 - 7.5-18.1 HG12 ILE 63 - HB2 ARG 57 far 0 78 0 - 8.1-9.8 HG12 ILE 124 - HB2 ARG 57 far 0 63 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3304 from cnoeabs.peaks (1.47, 2.07, 29.15 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 14 + HB3 GLU 38 OK 94 95 100 99 3.3-4.9 6308/1.8=58, 6707/3.0=48...(15) HG LEU 24 + HB2 ARG 57 OK 21 89 25 96 4.9-6.3 ~8209=31, ~7041=26...(21) HB3 LEU 58 - HB2 ARG 57 poor 17 83 20 - 5.0-7.0 HG LEU 91 - HB2 ARG 57 far 0 78 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (3.31, 2.07, 29.15 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 3.0-3.8 3.5=100 HD3 PRO 60 - HB2 ARG 57 poor 12 76 45 34 5.3-8.0 1043/1039=18, 3313/1.8=6...(6) Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (3.12, 2.07, 29.15 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.4-4.2 3.5=100 HB2 PHE 107 + HB3 GLU 38 OK 50 87 60 96 4.4-7.7 ~4802=52, 2.4/6727=47...(8) HD3 ARG 53 - HB2 ARG 57 far 0 60 0 - 7.1-10.3 HB3 CYS 52 - HB2 ARG 57 far 0 99 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 3307 from cnoeabs.peaks (7.59, 1.81, 29.15 ppm; 3.40 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.1-3.6 1039/1.8=76, 3.7=75...(19) H ARG 57 + HB3 GLU 56 OK 43 45 100 96 3.6-4.0 259/1.8=70, 260=44...(12) H GLU 56 + HB3 GLU 56 OK 21 22 100 95 2.1-3.5 3.7=79, 1033/1.8=46...(10) H GLU 56 - HB3 ARG 57 poor 19 63 30 - 4.2-6.2 H CYS 52 - HB3 GLU 56 far 0 29 0 - 6.5-9.1 H CYS 52 - HB3 ARG 57 far 0 78 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (4.11, 1.81, 29.15 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HA ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 24 + HB3 ARG 57 OK 70 90 85 91 3.7-6.0 2199/8209=33...(15) HA ARG 57 + HB3 GLU 56 OK 36 45 85 93 4.1-5.5 ~259=37, 3294=36...(16) HA3 GLY 25 - HB3 ARG 57 far 0 100 0 - 6.0-8.6 HA ILE 63 - HB3 GLU 56 far 0 27 0 - 6.0-8.5 HA3 GLY 25 - HB3 GLU 56 far 0 45 0 - 8.7-11.8 HA LEU 24 - HB3 GLU 56 far 0 36 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (2.07, 1.81, 29.15 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HB3 GLU 56 far 2 42 5 - 4.3-6.3 HG3 PRO 60 - HB3 GLU 56 far 0 24 0 - 5.0-7.7 HB2 ARG 57 - HB3 GLU 56 far 0 45 0 - 5.2-6.4 HG3 PRO 60 - HB3 ARG 57 far 0 68 0 - 6.6-7.5 HG LEU 21 - HB3 ARG 57 far 0 97 0 - 8.3-9.6 HB ILE 63 - HB3 ARG 57 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (1.81, 1.81, 29.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 HB3 GLU 56 + HB3 GLU 56 OK 31 31 - 100 Peak 3311 from cnoeabs.peaks (1.58, 1.81, 29.15 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 63 + HB3 GLU 56 OK 27 29 95 99 3.2-5.7 3521/1.8=25, ~7027=24...(26) HG2 ARG 57 - HB3 GLU 56 poor 18 45 40 - 4.6-8.0 HG LEU 126 - HB3 ARG 57 far 5 92 5 - 5.2-18.9 HB3 LEU 126 - HB3 ARG 57 far 0 76 0 - 6.4-21.3 HB2 LEU 126 - HB3 ARG 57 far 0 78 0 - 7.2-19.8 HG12 ILE 63 - HB3 ARG 57 far 0 78 0 - 8.5-10.3 HG LEU 126 - HB3 GLU 56 far 0 37 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (1.47, 1.81, 29.15 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 24 + HB3 ARG 57 OK 70 89 80 99 4.5-5.8 2.1/8209=54, 3.0/8479=38...(21) HB3 LEU 58 - HB3 ARG 57 poor 20 83 30 80 5.3-6.5 3.9/266=58, 3.1/8404=32...(7) HG3 ARG 57 - HB3 GLU 56 poor 9 45 20 - 4.5-7.7 HB3 LEU 58 - HB3 GLU 56 far 0 31 0 - 8.0-9.6 HD3 LYS 65 - HB3 GLU 56 far 0 27 0 - 9.5-14.0 HG LEU 91 - HB3 ARG 57 far 0 78 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (3.31, 1.81, 29.15 ppm; 4.49 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-3.8 3.5=100 HD2 ARG 57 + HB3 GLU 56 OK 29 45 80 81 3.6-6.6 3331/4.6=32...(10) HD3 PRO 60 - HB3 GLU 56 poor 10 28 35 - 5.0-7.1 HD3 PRO 60 - HB3 ARG 57 poor 9 76 40 30 5.5-7.7 1043/3.7=14, 3305/1.8=7...(6) Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (3.12, 1.81, 29.15 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.6-3.8 3.5=100 HD3 ARG 57 - HB3 GLU 56 poor 18 45 50 81 4.2-7.4 1044/4.6=39, 4127/1.8=20...(11) HB3 CYS 52 - HB3 GLU 56 far 6 42 15 - 4.4-8.2 HD3 ARG 53 - HB3 GLU 56 far 0 21 0 - 6.7-8.4 HD3 ARG 53 - HB3 ARG 57 far 0 60 0 - 7.8-10.4 HB3 CYS 52 - HB3 ARG 57 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.59, 1.58, 27.21 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.2-4.6 1041=100, 1039/3.0=90...(20) H GLU 56 + HG2 ARG 57 OK 37 63 65 90 3.8-7.3 4.6/1041=53, 3299/3.0=25...(12) H ARG 57 - HG LEU 126 far 0 78 0 - 6.9-19.0 H LYS 119 - HG12 ILE 124 far 0 55 0 - 7.9-8.6 H CYS 52 - HG2 ARG 57 far 0 78 0 - 8.0-12.0 H LYS 119 - HG LEU 126 far 0 77 0 - 8.7-12.8 H GLU 56 - HG LEU 126 far 0 42 0 - 9.3-20.5 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (4.11, 1.58, 27.21 ppm; 4.06 A): 3 out of 7 assignments used, quality = 1.00: * HA ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.5-3.8 3.6=100 HA LEU 24 + HG2 ARG 57 OK 69 90 80 95 2.1-6.0 4.0/7041=42, 2198/1.8=32...(15) HA ILE 124 + HG12 ILE 124 OK 29 29 100 100 3.1-3.2 4.0=100 HA ILE 124 - HG LEU 126 poor 13 44 30 - 4.7-8.5 HA3 GLY 25 - HG2 ARG 57 far 10 100 10 - 4.2-7.9 HA ARG 57 - HG LEU 126 far 0 78 0 - 6.0-18.5 HA LEU 24 - HG LEU 126 far 0 65 0 - 7.9-19.0 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (2.07, 1.58, 27.21 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 57 - HG LEU 126 far 0 78 0 - 5.3-17.3 HG3 PRO 60 - HG LEU 126 far 0 46 0 - 6.4-17.5 HG LEU 21 - HG2 ARG 57 far 0 97 0 - 6.7-9.9 HG3 PRO 60 - HG2 ARG 57 far 0 68 0 - 7.2-8.9 HB ILE 63 - HG2 ARG 57 far 0 99 0 - 9.0-12.7 HG3 PRO 60 - HG12 ILE 124 far 0 31 0 - 9.5-13.3 HB2 ARG 57 - HG12 ILE 124 far 0 55 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (1.81, 1.58, 27.21 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 56 - HG2 ARG 57 poor 17 83 20 - 4.6-8.0 HB3 ARG 57 - HG LEU 126 far 0 78 0 - 5.2-18.9 HG3 ARG 53 - HG2 ARG 57 far 0 92 0 - 6.3-10.5 HB2 PRO 60 - HG2 ARG 57 far 0 98 0 - 6.6-9.9 HG13 ILE 63 - HG2 ARG 57 far 0 99 0 - 7.4-11.0 HB2 PRO 60 - HG LEU 126 far 0 74 0 - 8.2-19.4 HB3 ARG 92 - HG12 ILE 124 far 0 54 0 - 8.6-13.5 HB3 GLU 56 - HG LEU 126 far 0 58 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (1.58, 1.58, 27.21 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 HG LEU 126 + HG LEU 126 OK 66 66 - 100 HG12 ILE 124 + HG12 ILE 124 OK 28 28 - 100 Peak 3320 from cnoeabs.peaks (1.47, 1.58, 27.21 ppm; 3.01 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 24 + HG2 ARG 57 OK 27 89 35 86 3.9-6.5 2.1/7041=28, ~6469=16...(17) HB3 LEU 58 - HG LEU 126 lone 1 58 55 3 2.5-13.9 ~7056=2 HB3 LEU 58 - HG12 ILE 124 far 0 39 0 - 4.7-7.8 HB3 LEU 58 - HG2 ARG 57 far 0 83 0 - 5.4-7.8 HG LEU 91 - HG12 ILE 124 far 0 37 0 - 5.6-8.8 HG3 ARG 57 - HG LEU 126 far 0 78 0 - 6.9-16.9 HG LEU 24 - HG LEU 126 far 0 63 0 - 7.7-17.7 HG LEU 91 - HG LEU 126 far 0 54 0 - 8.1-14.7 HG LEU 93 - HG12 ILE 124 far 0 32 0 - 8.3-12.7 HB2 LEU 93 - HG12 ILE 124 far 0 55 0 - 8.9-12.5 HG2 LYS 119 - HG12 ILE 124 far 0 53 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (3.31, 1.58, 27.21 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 60 - HG LEU 126 far 3 52 5 - 5.4-16.5 HD3 PRO 60 - HG2 ARG 57 far 0 76 0 - 6.2-8.9 HD2 ARG 57 - HG LEU 126 far 0 78 0 - 6.4-19.4 HD3 PRO 60 - HG12 ILE 124 far 0 35 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 3322 from cnoeabs.peaks (3.12, 1.58, 27.21 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 53 - HG2 ARG 57 far 0 60 0 - 5.7-11.6 HD2 ARG 92 - HG12 ILE 124 far 0 34 0 - 7.5-15.2 HD3 ARG 57 - HG LEU 126 far 0 78 0 - 7.9-19.7 HB3 CYS 52 - HG2 ARG 57 far 0 99 0 - 7.9-12.8 HD3 ARG 92 - HG12 ILE 124 far 0 32 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (7.59, 1.47, 27.21 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.0-4.6 1042=100, 1039/3.0=91...(17) H GLU 56 + HG3 ARG 57 OK 38 63 70 87 3.6-7.2 4.6/1042=52, 3299/3.0=25...(10) H CYS 52 - HG3 ARG 57 far 0 78 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (4.11, 1.47, 27.21 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.6-3.7 3.6=100 HA LEU 24 + HG3 ARG 57 OK 71 90 80 98 2.4-5.9 2198=32, 3.0/2212=30...(17) HA3 GLY 25 - HG3 ARG 57 poor 13 100 20 66 4.5-8.5 3.0/87=17, ~6484=16...(10) Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (2.07, 1.47, 27.21 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 60 - HG3 ARG 57 far 0 68 0 - 6.1-8.8 HG LEU 21 - HG3 ARG 57 far 0 97 0 - 6.9-10.8 HB ILE 63 - HG3 ARG 57 far 0 99 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (1.81, 1.47, 27.21 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 56 - HG3 ARG 57 far 12 83 15 - 4.5-7.7 HB2 PRO 60 - HG3 ARG 57 far 0 98 0 - 6.3-10.0 HG3 ARG 53 - HG3 ARG 57 far 0 92 0 - 6.8-11.0 HG13 ILE 63 - HG3 ARG 57 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (1.58, 1.47, 27.21 ppm; 2.82 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HG3 ARG 57 far 0 92 0 - 6.9-16.9 HB3 LEU 126 - HG3 ARG 57 far 0 76 0 - 7.2-19.1 HG12 ILE 63 - HG3 ARG 57 far 0 78 0 - 7.9-11.0 HB2 LEU 126 - HG3 ARG 57 far 0 78 0 - 8.0-17.7 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (1.47, 1.47, 27.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 Peak 3329 from cnoeabs.peaks (3.31, 1.47, 27.21 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 60 - HG3 ARG 57 far 4 76 5 - 5.4-9.4 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (3.12, 1.47, 27.21 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 53 - HG3 ARG 57 far 0 60 0 - 6.3-11.0 HB3 CYS 52 - HG3 ARG 57 far 0 99 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 3331 from cnoeabs.peaks (7.59, 3.31, 41.83 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.8-4.8 1039/3.5=84, 3.0/3297=83...(16) H GLU 56 + HD2 ARG 57 OK 34 63 65 83 4.2-7.1 4.6/1043=34, 3299/3.5=23...(10) H CYS 52 - HD2 ARG 57 far 0 78 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (4.11, 3.31, 41.83 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HD2 ARG 57 OK 100 100 100 100 1.9-2.7 3297=91, 3298/1.8=49...(21) HA LEU 24 + HD2 ARG 57 OK 30 90 40 83 4.2-6.2 3340/1.8=22...(16) HA3 GLY 25 - HD2 ARG 57 far 5 100 5 - 4.5-7.6 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (2.07, 3.31, 41.83 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + HD2 ARG 57 OK 100 100 100 100 3.0-3.8 3.5=100 HG3 PRO 60 - HD2 ARG 57 far 0 68 0 - 6.0-7.2 HB ILE 63 - HD2 ARG 57 far 0 99 0 - 8.7-11.8 HG LEU 21 - HD2 ARG 57 far 0 97 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (1.81, 3.31, 41.83 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.4-3.8 3.5=100 HB3 GLU 56 + HD2 ARG 57 OK 30 83 50 72 3.6-6.6 4.6/3331=25...(10) HB2 PRO 60 - HD2 ARG 57 far 0 98 0 - 5.7-8.4 HG3 ARG 53 - HD2 ARG 57 far 0 92 0 - 6.8-10.4 HG13 ILE 63 - HD2 ARG 57 far 0 99 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (1.58, 3.31, 41.83 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 126 - HD2 ARG 57 far 0 92 0 - 6.4-19.4 HG12 ILE 63 - HD2 ARG 57 far 0 78 0 - 7.9-10.6 HB3 LEU 126 - HD2 ARG 57 far 0 76 0 - 8.1-21.6 HB2 LEU 126 - HD2 ARG 57 far 0 78 0 - 8.9-20.1 Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (1.47, 3.31, 41.83 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 24 - HD2 ARG 57 far 0 89 0 - 5.6-7.8 HB3 LEU 58 - HD2 ARG 57 far 0 83 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (3.31, 3.31, 41.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 Peak 3338 from cnoeabs.peaks (3.12, 3.31, 41.83 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 53 - HD2 ARG 57 far 0 60 0 - 5.7-11.3 HB3 CYS 52 - HD2 ARG 57 far 0 99 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (7.59, 3.12, 41.83 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.9-4.8 1044=100, 1039/3.5=84...(18) H GLU 56 + HD3 ARG 57 OK 31 63 55 89 4.1-7.2 4.6/1044=49, 3299/3.5=23...(12) H CYS 52 - HD3 ARG 57 far 0 78 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (4.11, 3.12, 41.83 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HD3 ARG 57 OK 99 100 100 99 1.9-3.8 3297/1.8=69, 3298=66...(20) HA LEU 24 + HD3 ARG 57 OK 51 90 70 81 3.4-6.3 2198/2.9=19, 3332/1.8=17...(16) HA3 GLY 25 - HD3 ARG 57 poor 11 100 25 43 3.3-7.3 3.6/7047=12, ~6484=8...(8) Violated in 10 structures by 0.03 A. Peak 3341 from cnoeabs.peaks (2.07, 3.12, 41.83 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.4-4.2 3.5=100 HG3 PRO 60 - HD3 ARG 57 far 0 68 0 - 6.5-8.9 HG LEU 21 - HD3 ARG 57 far 0 97 0 - 8.3-10.9 HB ILE 63 - HD3 ARG 57 far 0 99 0 - 8.3-12.1 Violated in 4 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (1.81, 3.12, 41.83 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.6-3.8 3.5=100 HB3 GLU 56 + HD3 ARG 57 OK 21 83 35 71 4.2-7.4 4.6/1044=30...(11) HB2 PRO 60 - HD3 ARG 57 far 5 98 5 - 5.2-9.7 HG3 ARG 53 - HD3 ARG 57 far 0 92 0 - 5.6-9.0 HG13 ILE 63 - HD3 ARG 57 far 0 99 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (1.58, 3.12, 41.83 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 63 - HD3 ARG 57 far 0 78 0 - 7.3-10.7 HG LEU 126 - HD3 ARG 57 far 0 92 0 - 7.9-19.7 HB3 LEU 126 - HD3 ARG 57 far 0 76 0 - 9.4-22.0 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (1.47, 3.12, 41.83 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 24 - HD3 ARG 57 far 9 89 10 - 5.0-7.4 HB3 LEU 58 - HD3 ARG 57 far 0 83 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (3.31, 3.12, 41.83 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 60 - HD3 ARG 57 far 0 76 0 - 5.8-9.8 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (3.12, 3.12, 41.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 Peak 3347 from cnoeabs.peaks (7.72, 4.25, 56.62 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 58 + HA LEU 58 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 126 - HA LEU 58 far 0 100 0 - 5.8-12.7 H LEU 91 - HA GLU 94 far 0 43 0 - 8.5-9.5 H ASN 118 - HA LEU 58 far 0 93 0 - 8.7-10.5 H SER 90 - HA GLU 94 far 0 69 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (4.25, 4.25, 56.62 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 58 + HA LEU 58 OK 100 100 - 100 HA GLU 64 + HA GLU 64 OK 80 80 - 100 HA GLU 94 + HA GLU 94 OK 53 53 - 100 Peak 3349 from cnoeabs.peaks (1.87, 4.25, 56.62 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 58 + HA LEU 58 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 55 - HA LEU 58 far 0 96 0 - 7.2-7.8 HB2 ARG 92 - HA GLU 94 far 0 68 0 - 7.7-8.6 HG LEU 55 - HA GLU 64 far 0 74 0 - 9.3-10.7 HG LEU 84 - HA GLU 94 far 0 56 0 - 9.4-10.3 HB3 LYS 109 - HA GLU 94 far 0 67 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (1.49, 4.25, 56.62 ppm; 3.45 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 58 + HA LEU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 93 + HA GLU 94 OK 56 68 90 92 3.9-6.7 5804/3.0=39, ~464=25...(15) HB2 LEU 93 - HA GLU 94 poor 19 47 40 - 4.5-5.9 HG3 ARG 57 - HA LEU 58 far 12 83 15 - 3.9-6.8 HB2 LEU 24 - HA LEU 58 far 0 85 0 - 7.8-9.3 HG3 ARG 92 - HA GLU 94 far 0 48 0 - 8.0-10.1 HG LEU 91 - HA LEU 58 far 0 100 0 - 8.4-10.8 HG2 ARG 85 - HA GLU 64 far 0 75 0 - 8.4-11.5 HG2 ARG 92 - HA GLU 94 far 0 45 0 - 8.5-9.8 HG LEU 91 - HA GLU 94 far 0 69 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (1.93, 4.25, 56.62 ppm; 2.82 A): 4 out of 9 assignments used, quality = 1.00: * HG LEU 58 + HA LEU 58 OK 93 100 100 93 3.1-4.3 2.1/3376=40, 1049/3.0=39...(13) HB3 GLU 64 + HA GLU 64 OK 80 81 100 98 2.4-3.0 3.0=82, 3.0/3559=36...(22) HB2 GLU 64 + HA GLU 64 OK 79 81 100 98 2.3-3.0 3.0=82, 3.0/3559=36...(22) HB3 GLU 94 + HA GLU 94 OK 48 48 100 99 2.3-2.9 2.9=88, 1240/3.0=34...(18) HB2 LEU 84 - HA GLU 94 far 0 34 0 - 6.9-9.7 HB3 ARG 85 - HA GLU 64 far 0 70 0 - 8.0-10.2 HB2 LYS 109 - HA GLU 94 far 0 68 0 - 8.1-9.5 HB2 ARG 85 - HA GLU 64 far 0 70 0 - 8.6-11.9 HB2 ARG 85 - HA GLU 94 far 0 58 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (0.99, 4.25, 56.62 ppm; 2.84 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 58 + HA LEU 58 OK 94 100 100 94 2.6-3.5 3376=67, 3375/3.0=34...(14) QD1 LEU 58 + HA LEU 58 OK 92 99 100 93 3.0-4.1 2.1/3376=41, 4.0=35...(16) QG2 THR 95 + HA GLU 94 OK 28 52 100 53 3.4-3.9 1246/466=29, 7614/3.0=17...(9) HG2 LYS 65 - HA GLU 64 far 0 73 0 - 4.8-7.5 HG3 LYS 65 - HA GLU 64 far 0 73 0 - 5.9-7.2 Violated in 9 structures by 0.03 A. Peak 3353 from cnoeabs.peaks (1.00, 4.25, 56.62 ppm; 2.84 A): 2 out of 7 assignments used, quality = 0.99: * QD1 LEU 58 + HA LEU 58 OK 93 100 100 93 3.0-4.1 2.1/3376=41, 4.0=35...(16) QD2 LEU 58 + HA LEU 58 OK 93 99 100 94 2.6-3.5 3376=66, 3375/3.0=33...(14) QG2 THR 95 - HA GLU 94 poor 16 38 100 43 3.4-3.9 4.0/466=27, 7614/3.0=12...(7) HG2 LYS 65 - HA GLU 64 far 0 59 0 - 4.8-7.5 HG3 LYS 65 - HA GLU 64 far 0 59 0 - 5.9-7.2 QG1 VAL 120 - HA GLU 94 far 0 34 0 - 6.8-8.7 QG1 VAL 120 - HA LEU 58 far 0 60 0 - 8.7-11.5 Violated in 18 structures by 0.13 A. Peak 3354 from cnoeabs.peaks (7.72, 1.87, 43.52 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 58 + HB2 LEU 58 OK 100 100 100 100 3.0-3.6 3.9=100 H LEU 126 - HB2 LEU 58 far 5 100 5 - 5.3-11.7 H ASN 118 - HB2 LEU 58 far 0 93 0 - 6.6-8.3 H LEU 91 - HB2 LEU 58 far 0 73 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (4.25, 1.87, 43.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.2-2.4 3.0=100 HA ALA 122 - HB2 LEU 58 poor 17 87 20 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.87, 1.87, 43.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 58 + HB2 LEU 58 OK 100 100 - 100 Peak 3357 from cnoeabs.peaks (1.49, 1.87, 43.52 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 58 + HB2 LEU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 57 - HB2 LEU 58 far 8 83 10 - 4.0-7.7 HG LEU 91 - HB2 LEU 58 far 0 100 0 - 6.4-10.2 HB2 LEU 24 - HB2 LEU 58 far 0 85 0 - 7.0-9.2 HG2 LYS 119 - HB2 LEU 58 far 0 65 0 - 9.9-12.6 HB3 LEU 114 - HB2 LEU 58 far 0 95 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (1.93, 1.87, 43.52 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 119 - HB2 LEU 58 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (0.99, 1.87, 43.52 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 58 + HB2 LEU 58 OK 99 99 100 100 2.2-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (1.00, 1.87, 43.52 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.2-2.7 3.1=100 QD2 LEU 58 + HB2 LEU 58 OK 99 99 100 100 2.0-3.2 3.1=100 QG1 VAL 120 - HB2 LEU 58 far 0 60 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (7.72, 1.49, 43.52 ppm; 4.08 A): 1 out of 10 assignments used, quality = 1.00: * H LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.8-3.7 3.9=100 H LEU 91 - HB2 LEU 93 poor 15 31 50 - 5.0-7.4 H LEU 126 - HB3 LEU 58 far 10 100 10 - 5.1-13.0 H LEU 58 - HB2 LEU 24 far 0 55 0 - 6.0-7.6 H SER 90 - HB2 LEU 93 far 0 50 0 - 6.5-9.1 H ASN 118 - HB3 LEU 58 far 0 93 0 - 6.6-8.4 H LEU 91 - HB3 LEU 58 far 0 73 0 - 7.6-9.9 H ASN 118 - HB2 LEU 93 far 0 43 0 - 7.8-9.4 H SER 90 - HB3 LEU 58 far 0 100 0 - 8.9-11.3 H ASN 118 - HB2 LEU 24 far 0 47 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (4.25, 1.49, 43.52 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 94 - HB2 LEU 93 poor 17 38 45 - 4.5-5.9 HA ALA 122 - HB3 LEU 58 far 4 87 5 - 5.3-9.0 HA LEU 58 - HB2 LEU 24 far 0 55 0 - 7.8-9.3 HA ALA 89 - HB2 LEU 93 far 0 46 0 - 8.1-10.2 HA THR 17 - HB2 LEU 24 far 0 41 0 - 8.2-9.5 HB THR 19 - HB2 LEU 24 far 0 54 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (1.87, 1.49, 43.52 ppm; 3.39 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 58 + HB3 LEU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 92 - HB2 LEU 93 far 0 50 0 - 5.0-6.8 HG LEU 55 - HB3 LEU 58 far 0 96 0 - 5.9-7.6 HB2 LYS 119 - HB2 LEU 93 far 0 44 0 - 6.5-8.7 HG12 ILE 22 - HB2 LEU 24 far 0 35 0 - 6.5-8.4 HB2 LEU 58 - HB2 LEU 24 far 0 55 0 - 7.0-9.2 HB VAL 50 - HB2 LEU 24 far 0 48 0 - 7.4-10.6 HB2 LYS 119 - HB3 LEU 58 far 0 95 0 - 8.9-11.3 HG LEU 55 - HB2 LEU 93 far 0 45 0 - 9.2-13.3 HG LEU 84 - HB2 LEU 93 far 0 41 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (1.49, 1.49, 43.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 58 + HB3 LEU 58 OK 100 100 - 100 HB2 LEU 24 + HB2 LEU 24 OK 41 41 - 100 HB2 LEU 93 + HB2 LEU 93 OK 33 33 - 100 Peak 3365 from cnoeabs.peaks (1.93, 1.49, 43.52 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 LEU 21 - HB2 LEU 24 poor 19 53 35 - 4.9-6.2 HB3 GLU 94 - HB2 LEU 93 poor 14 34 40 - 4.0-5.9 HG LEU 58 - HB2 LEU 24 far 0 55 0 - 5.8-9.2 HB ILE 22 - HB2 LEU 24 far 0 35 0 - 6.1-7.6 HB3 LYS 119 - HB2 LEU 93 far 0 46 0 - 7.3-9.7 HB2 LEU 84 - HB2 LEU 93 far 0 24 0 - 8.1-11.9 HB3 LYS 119 - HB3 LEU 58 far 0 97 0 - 9.5-11.9 HG LEU 58 - HB2 LEU 93 far 0 50 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (0.99, 1.49, 43.52 ppm; 3.26 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 58 + HB3 LEU 58 OK 99 99 100 100 2.0-3.2 3.1=100 QD1 LEU 58 - HB2 LEU 24 poor 16 52 30 - 4.3-8.2 QG2 THR 95 - HB2 LEU 93 far 2 37 5 - 4.4-5.9 QD2 LEU 58 - HB2 LEU 24 far 0 55 0 - 5.2-7.6 HB3 LEU 27 - HB2 LEU 24 far 0 48 0 - 5.2-8.1 QG1 VAL 18 - HB2 LEU 24 far 0 52 0 - 7.3-9.4 QD1 LEU 58 - HB2 LEU 93 far 0 48 0 - 7.7-11.3 QD2 LEU 58 - HB2 LEU 93 far 0 50 0 - 8.3-10.9 QG2 THR 95 - HB3 LEU 58 far 0 85 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3367 from cnoeabs.peaks (1.00, 1.49, 43.52 ppm; 3.26 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 58 + HB3 LEU 58 OK 99 99 100 100 2.3-3.2 3.1=100 QG1 VAL 120 + HB2 LEU 93 OK 21 24 95 93 2.6-4.9 2.1/8178=34, ~8378=23...(21) QD1 LEU 58 - HB2 LEU 24 poor 17 55 30 - 4.3-8.2 QG2 THR 95 - HB2 LEU 93 far 1 27 5 - 4.4-5.9 QD2 LEU 58 - HB2 LEU 24 far 0 52 0 - 5.2-7.6 HB3 LEU 27 - HB2 LEU 24 far 0 54 0 - 5.2-8.1 QG1 VAL 120 - HB3 LEU 58 far 0 60 0 - 6.5-9.5 QG1 VAL 18 - HB2 LEU 24 far 0 43 0 - 7.3-9.4 QD1 LEU 58 - HB2 LEU 93 far 0 50 0 - 7.7-11.3 QD2 LEU 58 - HB2 LEU 93 far 0 48 0 - 8.3-10.9 QG2 THR 95 - HB3 LEU 58 far 0 65 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (7.72, 1.93, 26.17 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 58 + HG LEU 58 OK 100 100 100 100 1.9-3.6 1049=100, 3375/2.1=75...(13) H ASN 118 - HG LEU 58 far 14 93 15 - 4.6-7.8 H LEU 126 - HG LEU 58 far 0 100 0 - 6.8-14.6 H LEU 91 - HG LEU 58 far 0 73 0 - 7.7-10.2 H SER 90 - HG LEU 58 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (4.25, 1.93, 26.17 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 58 + HG LEU 58 OK 100 100 100 100 3.1-4.3 4.3=100 HA ALA 122 - HG LEU 58 far 9 87 10 - 5.8-10.7 HA THR 17 - HG LEU 58 far 0 85 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (1.87, 1.93, 26.17 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 58 + HG LEU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 55 - HG LEU 58 far 5 96 5 - 4.7-7.1 HB2 LYS 119 - HG LEU 58 far 0 95 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (1.49, 1.93, 26.17 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 58 + HG LEU 58 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 91 - HG LEU 58 poor 20 100 20 - 5.0-8.2 HG3 ARG 57 - HG LEU 58 far 12 83 15 - 4.9-7.4 HB2 LEU 24 - HG LEU 58 far 0 85 0 - 5.8-9.2 HB3 LEU 114 - HG LEU 58 far 0 95 0 - 8.3-10.4 HG2 LYS 119 - HG LEU 58 far 0 65 0 - 8.8-12.7 HG LEU 93 - HG LEU 58 far 0 100 0 - 9.0-12.8 HB2 LEU 93 - HG LEU 58 far 0 78 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (1.93, 1.93, 26.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 58 + HG LEU 58 OK 100 100 - 100 Peak 3373 from cnoeabs.peaks (0.99, 1.93, 26.17 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 58 + HG LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 58 + HG LEU 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 THR 95 - HG LEU 58 far 0 85 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (1.00, 1.93, 26.17 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 58 + HG LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 58 + HG LEU 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG1 VAL 120 - HG LEU 58 far 0 60 0 - 6.0-9.3 QG2 THR 95 - HG LEU 58 far 0 65 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (7.72, 0.99, 21.76 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 58 + QD2 LEU 58 OK 100 100 100 100 1.6-3.5 1049/2.1=78, 1047/3.1=59...(24) H ASN 118 - QD2 LEU 58 far 9 93 10 - 4.7-6.4 H LEU 91 - QD2 LEU 58 far 0 73 0 - 6.0-9.2 H LEU 126 - QD2 LEU 58 far 0 100 0 - 6.5-11.2 H SER 90 - QD2 LEU 58 far 0 100 0 - 7.1-10.4 H LEU 111 - QG1 VAL 18 far 0 65 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3376 from cnoeabs.peaks (4.25, 0.99, 21.76 ppm; 2.86 A): 2 out of 6 assignments used, quality = 0.96: * HA LEU 58 + QD2 LEU 58 OK 93 100 100 93 2.6-3.5 3353=45, 3.0/3375=34...(15) HB THR 19 + QG1 VAL 18 OK 43 91 60 78 3.7-5.5 829/50=30, 3.0/6372=27...(10) HA ALA 122 - QD2 LEU 58 far 0 87 0 - 4.9-8.9 HA THR 17 - QG1 VAL 18 far 0 74 0 - 6.1-6.1 HA THR 17 - QD2 LEU 58 far 0 85 0 - 7.8-10.6 HA ALA 89 - QD2 LEU 58 far 0 97 0 - 10.0-13.3 Violated in 19 structures by 0.35 A. Peak 3377 from cnoeabs.peaks (1.87, 0.99, 21.76 ppm; 3.19 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.0-3.2 3.1=100 HG12 ILE 22 + QG1 VAL 18 OK 46 65 100 72 2.2-4.2 2.1/8420=45, ~6440=16...(9) HG LEU 55 + QD2 LEU 58 OK 21 96 75 30 3.1-7.6 3223/7059=14...(5) HB3 GLU 28 - QG1 VAL 18 far 0 92 0 - 6.5-8.8 HB2 LYS 119 - QD2 LEU 58 far 0 95 0 - 7.6-9.2 HB VAL 50 - QG1 VAL 18 far 0 84 0 - 8.2-9.6 HB3 LYS 31 - QG1 VAL 18 far 0 84 0 - 8.7-11.5 HB VAL 50 - QD2 LEU 58 far 0 95 0 - 9.1-11.4 HB2 ARG 92 - QD2 LEU 58 far 0 100 0 - 9.3-12.5 HG LEU 84 - QD2 LEU 58 far 0 90 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (1.49, 0.99, 21.76 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * HB3 LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 91 - QD2 LEU 58 far 15 100 15 - 4.3-7.8 HG3 ARG 57 - QD2 LEU 58 poor 14 83 30 57 2.9-5.7 3.0/8404=20, 268/3375=15...(8) QB ALA 14 - QG1 VAL 18 far 0 67 0 - 4.9-6.1 HB2 LEU 24 - QD2 LEU 58 far 0 85 0 - 5.2-7.6 HB3 LEU 114 - QD2 LEU 58 far 0 95 0 - 6.7-9.2 HB2 LEU 24 - QG1 VAL 18 far 0 74 0 - 7.3-9.4 HG2 LYS 119 - QD2 LEU 58 far 0 65 0 - 7.6-10.1 HB3 LEU 114 - QG1 VAL 18 far 0 84 0 - 7.9-9.3 HG LEU 93 - QD2 LEU 58 far 0 100 0 - 7.9-11.2 HG3 LYS 31 - QG1 VAL 18 far 0 63 0 - 8.0-11.6 HB2 LEU 93 - QD2 LEU 58 far 0 78 0 - 8.3-10.9 HG2 ARG 92 - QD2 LEU 58 far 0 76 0 - 9.4-14.6 HG3 ARG 92 - QD2 LEU 58 far 0 81 0 - 9.6-14.1 HG3 ARG 57 - QG1 VAL 18 far 0 72 0 - 9.8-13.2 Violated in 1 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (1.93, 0.99, 21.76 ppm; 2.98 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 21 + QG1 VAL 18 OK 56 91 75 82 3.5-5.0 5974/3.2=27, 3.1/6365=22...(18) HB ILE 22 - QG1 VAL 18 poor 13 65 20 - 3.9-5.7 HB3 PRO 30 - QG1 VAL 18 far 8 81 10 - 4.2-7.6 HB2 GLU 28 - QG1 VAL 18 far 0 53 0 - 6.1-7.7 HB2 LEU 21 - QD2 LEU 58 far 0 99 0 - 7.6-10.6 HB2 GLU 38 - QG1 VAL 18 far 0 89 0 - 8.0-9.4 HB3 LYS 119 - QD2 LEU 58 far 0 97 0 - 8.2-10.1 HB ILE 22 - QD2 LEU 58 far 0 76 0 - 9.4-13.0 HB3 ARG 85 - QD2 LEU 58 far 0 92 0 - 9.6-13.8 HB3 MET 11 - QG1 VAL 18 far 0 79 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (0.99, 0.99, 21.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + QD2 LEU 58 OK 100 100 - 100 QG1 VAL 18 + QG1 VAL 18 OK 89 89 - 100 Peak 3381 from cnoeabs.peaks (1.00, 0.99, 21.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 58 + QD2 LEU 58 OK 99 99 - 100 QG1 VAL 18 + QG1 VAL 18 OK 78 78 - 100 Reference assignment not found: QD1 LEU 58 - QD2 LEU 58 Peak 3382 from cnoeabs.peaks (7.72, 1.00, 25.81 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 58 + QD1 LEU 58 OK 100 100 100 100 1.8-3.9 1049/2.1=85, 3375/2.1=76...(21) H ASN 118 + QD1 LEU 58 OK 48 93 65 79 4.0-5.8 8017/7050=32...(9) H LEU 126 - QD1 LEU 58 far 0 100 0 - 6.0-11.0 H LEU 91 - QD1 LEU 58 far 0 73 0 - 6.8-9.6 H SER 90 - QD1 LEU 58 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (4.25, 1.00, 25.81 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 58 + QD1 LEU 58 OK 100 100 100 100 3.0-4.1 4.0=100 HA ALA 122 - QD1 LEU 58 far 9 87 10 - 5.3-7.8 HA THR 17 - QD1 LEU 58 far 0 85 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (1.87, 1.00, 25.81 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.2-2.7 3.1=100 HG LEU 55 - QD1 LEU 58 far 0 96 0 - 5.1-6.0 HB2 LYS 119 - QD1 LEU 58 far 0 95 0 - 6.7-9.0 HB VAL 50 - QD1 LEU 58 far 0 95 0 - 8.5-12.1 HG12 ILE 22 - QD1 LEU 58 far 0 76 0 - 9.4-12.4 HB2 ARG 92 - QD1 LEU 58 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3385 from cnoeabs.peaks (1.49, 1.00, 25.81 ppm; 3.62 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 LEU 24 + QD1 LEU 58 OK 47 85 60 93 4.3-8.2 3.1/7066=39, ~7067=29...(14) HG3 ARG 57 + QD1 LEU 58 OK 41 83 75 66 2.7-6.7 ~7037=15, 268/4.8=14...(11) HG LEU 91 - QD1 LEU 58 far 5 100 5 - 4.8-8.2 HB3 LEU 114 - QD1 LEU 58 far 0 95 0 - 5.6-8.9 HG2 LYS 119 - QD1 LEU 58 far 0 65 0 - 7.1-9.0 HB2 LEU 93 - QD1 LEU 58 far 0 78 0 - 7.7-11.3 HG LEU 93 - QD1 LEU 58 far 0 100 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (1.93, 1.00, 25.81 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 21 - QD1 LEU 58 far 0 99 0 - 7.3-10.2 HB3 LYS 119 - QD1 LEU 58 far 0 97 0 - 7.6-9.8 HB ILE 22 - QD1 LEU 58 far 0 76 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (0.99, 1.00, 25.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 58 + QD1 LEU 58 OK 99 99 - 100 Reference assignment not found: QD2 LEU 58 - QD1 LEU 58 Peak 3388 from cnoeabs.peaks (1.00, 1.00, 25.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 58 + QD1 LEU 58 OK 100 100 - 100 Peak 3389 from cnoeabs.peaks (8.67, 4.67, 51.67 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + HA LEU 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (4.67, 4.67, 51.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HA LEU 59 OK 100 100 - 100 Peak 3391 from cnoeabs.peaks (1.62, 4.67, 51.67 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 59 + HA LEU 59 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 126 - HA LEU 59 far 9 60 15 - 5.3-15.6 HB3 LEU 126 - HA LEU 59 far 8 81 10 - 4.4-17.3 HB2 LEU 126 - HA LEU 59 far 8 78 10 - 5.4-15.5 HG12 ILE 63 - HA LEU 59 far 0 78 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (1.35, 4.67, 51.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 59 + HA LEU 59 OK 100 100 100 100 2.3-2.7 3.0=100 QG2 THR 121 - HA LEU 59 poor 14 60 45 51 4.5-6.5 1055/3.0=16...(8) Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (1.40, 4.67, 51.67 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 59 + HA LEU 59 OK 99 100 100 99 2.4-3.7 2.1/3425=78, 4.2=62...(19) QG2 THR 121 - HA LEU 59 poor 11 71 35 42 4.5-6.5 1056/3.0=16, 3421/4.0=12...(6) HB3 LEU 91 - HA LEU 59 far 0 65 0 - 8.8-10.3 QB ALA 122 - HA LEU 59 far 0 97 0 - 9.3-11.8 Violated in 4 structures by 0.01 A. Peak 3394 from cnoeabs.peaks (0.84, 4.67, 51.67 ppm; 5.42 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 59 + HA LEU 59 OK 100 100 100 100 1.9-4.0 4.0=100 QD2 LEU 55 + HA LEU 59 OK 98 99 100 99 4.4-6.4 ~7080=56, ~8298=53...(13) QD2 LEU 91 + HA LEU 59 OK 41 68 100 60 4.7-6.0 3415/4.2=23, 7590/3.0=17...(5) QD1 LEU 93 - HA LEU 59 far 0 95 0 - 8.7-11.5 HB2 ASN 118 - HA LEU 59 far 0 83 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (0.88, 4.67, 51.67 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HA LEU 59 OK 100 100 100 100 2.0-3.5 3425=100, 2.1/3393=59...(12) QD1 LEU 126 - HA LEU 59 poor 14 68 20 - 3.1-13.6 QD1 ILE 124 - HA LEU 59 lone 12 100 65 18 3.5-6.6 3416/3393=9, 3423/4.0=4...(4) QD2 LEU 126 - HA LEU 59 lone 10 97 60 16 2.6-15.0 1058/3.0=6, 7089/8308=5...(4) QD1 LEU 117 - HA LEU 59 far 0 65 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (8.67, 1.62, 43.20 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.4-2.9 3.7=100 H LEU 59 - HB3 LEU 126 far 4 73 5 - 5.3-18.4 H LEU 59 - HB2 LEU 126 far 0 70 0 - 5.7-16.7 H VAL 120 - HB2 LEU 126 far 0 58 0 - 8.1-11.5 H VAL 120 - HB2 LEU 59 far 0 90 0 - 9.0-11.7 H VAL 120 - HB3 LEU 126 far 0 60 0 - 9.1-13.0 H LEU 117 - HB2 LEU 59 far 0 99 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3397 from cnoeabs.peaks (4.67, 1.62, 43.20 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 59 - HB3 LEU 126 far 7 73 10 - 4.4-17.3 HA LEU 59 - HB2 LEU 126 far 7 70 10 - 5.4-15.5 Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (1.62, 1.62, 43.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 59 + HB2 LEU 59 OK 100 100 - 100 HB3 LEU 126 + HB3 LEU 126 OK 51 51 - 100 HB2 LEU 126 + HB2 LEU 126 OK 48 48 - 100 Peak 3399 from cnoeabs.peaks (1.35, 1.62, 43.20 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 59 + HB2 LEU 59 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 - HB2 LEU 59 poor 14 60 55 42 3.6-6.4 3413/3.0=10, 1055/1054=8...(11) QG2 THR 121 - HB2 LEU 126 far 2 35 5 - 4.2-10.0 QG2 THR 121 - HB3 LEU 126 far 0 36 0 - 4.8-11.2 HB3 LEU 59 - HB3 LEU 126 far 0 73 0 - 6.6-18.0 QG2 THR 23 - HB3 LEU 126 far 0 36 0 - 6.8-17.8 HB3 LEU 59 - HB2 LEU 126 far 0 70 0 - 7.2-16.2 QG2 THR 23 - HB2 LEU 126 far 0 35 0 - 7.6-16.9 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (1.40, 1.62, 43.20 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.5-2.9 3.0=100 QG2 THR 121 - HB2 LEU 59 poor 19 71 60 45 3.6-6.4 3421/3.2=14...(10) QB ALA 122 - HB2 LEU 126 poor 16 64 25 - 4.1-7.6 QB ALA 122 - HB3 LEU 126 far 7 66 10 - 4.3-8.3 QG2 THR 121 - HB2 LEU 126 far 6 42 15 - 4.2-10.0 HG LEU 59 - HB3 LEU 126 far 4 73 5 - 4.2-17.3 HG LEU 59 - HB2 LEU 126 far 4 70 5 - 4.5-15.6 QG2 THR 121 - HB3 LEU 126 far 2 44 5 - 4.8-11.2 HB3 LEU 91 - HB2 LEU 59 far 0 65 0 - 6.6-8.9 QB ALA 122 - HB2 LEU 59 far 0 97 0 - 9.0-12.0 HB2 LEU 51 - HB2 LEU 59 far 0 87 0 - 9.3-13.2 HB3 LEU 93 - HB2 LEU 59 far 0 85 0 - 9.7-13.0 HB3 LEU 91 - HB2 LEU 126 far 0 39 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (0.84, 1.62, 43.20 ppm; 3.31 A): 3 out of 15 assignments used, quality = 1.00: * QD1 LEU 59 + HB2 LEU 59 OK 100 100 100 100 1.9-3.2 3.2=100 QD2 LEU 55 + HB2 LEU 59 OK 91 99 100 92 2.0-4.5 3408/1.8=26, ~7080=25...(20) QD2 LEU 91 + HB2 LEU 59 OK 33 68 95 51 2.9-5.0 3415/3.0=14, 3408/1.8=10...(14) QD1 LEU 59 - HB2 LEU 126 far 0 70 0 - 5.2-13.3 QD1 LEU 59 - HB3 LEU 126 far 0 73 0 - 5.4-14.7 QD2 LEU 91 - HB2 LEU 126 far 0 41 0 - 6.4-10.9 QD2 LEU 91 - HB3 LEU 126 far 0 42 0 - 7.2-12.3 QD1 LEU 93 - HB2 LEU 59 far 0 95 0 - 7.6-9.6 HB2 ASN 118 - HB3 LEU 126 far 0 53 0 - 7.6-16.7 HB2 ASN 118 - HB2 LEU 126 far 0 51 0 - 7.9-15.5 HB2 ASN 118 - HB2 LEU 59 far 0 83 0 - 8.1-11.9 QD2 LEU 114 - HB2 LEU 59 far 0 97 0 - 8.8-10.3 QD2 LEU 55 - HB3 LEU 126 far 0 71 0 - 9.5-16.6 QD1 LEU 93 - HB2 LEU 126 far 0 62 0 - 9.6-14.7 QD2 LEU 55 - HB2 LEU 126 far 0 69 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (0.88, 1.62, 43.20 ppm; 2.97 A): 5 out of 15 assignments used, quality = 1.00: * QD2 LEU 59 + HB2 LEU 59 OK 98 100 100 98 2.2-3.2 3.2=83, 3427/1.8=50...(9) QD2 LEU 126 + HB3 LEU 126 OK 66 67 100 98 2.0-3.2 3.1=84, 5388/3.0=43...(16) QD2 LEU 126 + HB2 LEU 126 OK 64 65 100 98 2.3-3.2 3.1=84, 5388/3.0=43...(16) QD1 LEU 126 + HB3 LEU 126 OK 41 42 100 98 2.3-3.2 3.1=84, ~5388=19...(17) QD1 LEU 126 + HB2 LEU 126 OK 40 41 100 98 2.0-3.2 3.1=84, ~5388=19...(17) QD1 LEU 117 - HB2 LEU 59 poor 20 65 75 40 3.6-5.5 3426=13, ~7084=8...(8) QD1 ILE 124 - HB2 LEU 126 far 10 69 15 - 3.9-7.3 QD2 LEU 126 - HB2 LEU 59 far 5 97 5 - 4.2-16.3 QD1 LEU 126 - HB2 LEU 59 far 3 68 5 - 3.7-14.8 QD1 ILE 124 - HB2 LEU 59 far 0 100 0 - 4.7-7.3 QD2 LEU 59 - HB3 LEU 126 far 0 73 0 - 4.8-12.8 QD2 LEU 59 - HB2 LEU 126 far 0 70 0 - 5.0-11.4 QD1 ILE 124 - HB3 LEU 126 far 0 71 0 - 5.2-8.8 QD1 LEU 117 - HB2 LEU 126 far 0 39 0 - 6.7-13.3 QD1 LEU 117 - HB3 LEU 126 far 0 40 0 - 7.3-14.6 Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (8.67, 1.35, 43.20 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + HB3 LEU 59 OK 100 100 100 100 3.5-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (4.67, 1.35, 43.20 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (1.62, 1.35, 43.20 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 59 + HB3 LEU 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 63 - HB3 LEU 59 far 0 78 0 - 5.4-6.9 HB3 LEU 126 - HB3 LEU 59 far 0 81 0 - 6.6-18.0 HG LEU 126 - HB3 LEU 59 far 0 60 0 - 7.0-16.3 HB2 LEU 126 - HB3 LEU 59 far 0 78 0 - 7.2-16.2 HG3 ARG 85 - HB3 LEU 59 far 0 81 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.35, 1.35, 43.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 59 + HB3 LEU 59 OK 100 100 - 100 Peak 3407 from cnoeabs.peaks (1.40, 1.35, 43.20 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 121 - HB3 LEU 59 far 7 71 10 - 4.7-7.0 HB3 LEU 91 - HB3 LEU 59 far 0 65 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (0.84, 1.35, 43.20 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.4-3.0 3.2=100 QD2 LEU 55 + HB3 LEU 59 OK 93 99 100 94 2.7-5.0 2.1/7080=39...(17) QD2 LEU 91 + HB3 LEU 59 OK 35 68 95 54 3.4-5.1 3415/3.0=16, 3401/1.8=12...(13) QD1 LEU 93 - HB3 LEU 59 far 0 95 0 - 8.0-10.4 HB2 ASN 118 - HB3 LEU 59 far 0 83 0 - 9.8-13.3 QD2 LEU 114 - HB3 LEU 59 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (0.88, 1.35, 43.20 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 117 - HB3 LEU 59 far 10 65 15 - 4.7-6.3 QD1 ILE 124 - HB3 LEU 59 poor 7 100 25 29 4.7-7.6 3416/3.0=11, 3423/3.2=6...(7) QD1 LEU 126 - HB3 LEU 59 far 7 68 10 - 4.4-13.9 QD2 LEU 126 - HB3 LEU 59 far 5 97 5 - 4.2-15.6 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (8.67, 1.40, 26.19 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HG LEU 59 OK 100 100 100 100 2.5-4.8 1054/3.0=83, 3.0/3393=74...(18) H VAL 120 - HG LEU 59 far 0 90 0 - 7.6-9.9 H LEU 117 - HG LEU 59 far 0 99 0 - 8.7-11.5 Violated in 3 structures by 0.01 A. Peak 3411 from cnoeabs.peaks (4.67, 1.40, 26.19 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HG LEU 59 OK 100 100 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 3412 from cnoeabs.peaks (1.62, 1.40, 26.19 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 59 + HG LEU 59 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 LEU 126 - HG LEU 59 far 8 78 10 - 4.5-15.6 HG LEU 126 - HG LEU 59 far 6 60 10 - 4.2-15.2 HB3 LEU 126 - HG LEU 59 far 4 81 5 - 4.2-17.3 HG12 ILE 63 - HG LEU 59 far 0 78 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (1.35, 1.40, 26.19 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 59 + HG LEU 59 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 121 + HG LEU 59 OK 29 60 100 47 2.8-4.6 3420/2.1=11, 3427/2.1=8...(14) Violated in 0 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (1.40, 1.40, 26.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 59 + HG LEU 59 OK 100 100 - 100 Peak 3415 from cnoeabs.peaks (0.84, 1.40, 26.19 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 59 + HG LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 91 + HG LEU 59 OK 36 68 100 53 1.9-4.1 3429/2.1=11, 4403=10...(14) QD2 LEU 55 - HG LEU 59 far 5 99 5 - 2.3-6.6 QD1 LEU 93 - HG LEU 59 far 0 95 0 - 6.5-9.9 QD2 LEU 114 - HG LEU 59 far 0 97 0 - 9.1-11.8 HB2 ASN 118 - HG LEU 59 far 0 83 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (0.88, 1.40, 26.19 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HG LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 124 + HG LEU 59 OK 31 100 85 36 2.8-5.8 8120=10, 3423/2.1=7...(10) QD1 LEU 117 + HG LEU 59 OK 21 65 70 45 3.6-5.8 ~7084=15, 3423/2.1=13...(8) QD1 LEU 126 - HG LEU 59 poor 17 68 25 - 1.9-13.2 QD2 LEU 126 - HG LEU 59 lone 4 97 55 7 2.0-14.6 1058/3410=3, 3395/3393=3 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (8.67, 0.84, 25.70 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 59 + QD1 LEU 59 OK 100 100 100 100 3.0-4.2 4.6=67, 1054/3.2=65...(17) H LEU 59 + QD2 LEU 55 OK 45 59 80 95 3.1-5.6 7071/4.0=43, 273/2.1=38...(12) H VAL 120 - QD1 LEU 59 far 0 90 0 - 5.9-8.7 H LEU 117 - QD1 LEU 59 far 0 99 0 - 6.1-10.2 H LEU 117 - QD2 LEU 55 far 0 57 0 - 7.7-10.7 H VAL 120 - QD2 LEU 55 far 0 48 0 - 8.8-12.0 Violated in 1 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (4.67, 0.84, 25.70 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 59 + QD1 LEU 59 OK 100 100 100 100 1.9-4.0 4.0=100 HA LEU 59 + QD2 LEU 55 OK 58 59 100 99 4.4-6.4 ~7080=51, ~8298=48...(13) Violated in 0 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (1.62, 0.84, 25.70 ppm; 3.60 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LEU 59 + QD1 LEU 59 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LEU 59 + QD2 LEU 55 OK 57 59 100 96 2.0-4.5 3401=41, ~7080=31...(20) HG12 ILE 63 + QD2 LEU 55 OK 35 39 100 88 1.9-4.8 ~8309=28, 3525/2.1=23...(16) HG LEU 126 - QD1 LEU 59 poor 12 60 20 - 4.7-13.1 HB2 LEU 126 - QD1 LEU 59 far 0 78 0 - 5.2-13.3 HB3 LEU 126 - QD1 LEU 59 far 0 81 0 - 5.4-14.7 HG3 ARG 85 - QD2 LEU 55 far 0 41 0 - 5.6-9.2 HG12 ILE 63 - QD1 LEU 59 far 0 78 0 - 5.9-7.7 HG2 ARG 53 - QD2 LEU 55 far 0 50 0 - 6.5-9.2 HG3 ARG 85 - QD1 LEU 59 far 0 81 0 - 7.5-11.3 HG LEU 51 - QD2 LEU 55 far 0 54 0 - 7.7-9.2 HG LEU 126 - QD2 LEU 55 far 0 29 0 - 8.5-14.7 HB3 LEU 126 - QD2 LEU 55 far 0 41 0 - 9.5-16.6 HD3 LYS 119 - QD1 LEU 59 far 0 65 0 - 9.5-13.5 HD2 LYS 119 - QD1 LEU 59 far 0 63 0 - 9.6-12.8 HB2 LEU 126 - QD2 LEU 55 far 0 39 0 - 9.7-15.2 HG LEU 51 - QD1 LEU 59 far 0 97 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (1.35, 0.84, 25.70 ppm; 3.19 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.4-3.0 3.2=100 HB3 LEU 59 + QD2 LEU 55 OK 50 59 95 90 2.7-5.0 3408=30, 7080/2.1=30...(17) QG2 THR 121 + QD1 LEU 59 OK 31 60 100 52 1.8-4.5 3413/2.1=14, 3427/2.1=8...(18) QG2 THR 121 - QD2 LEU 55 far 0 29 0 - 5.1-7.8 QG2 THR 17 - QD1 LEU 59 far 0 89 0 - 8.9-12.2 QG2 THR 23 - QD1 LEU 59 far 0 60 0 - 9.0-11.6 QG2 THR 17 - QD2 LEU 55 far 0 47 0 - 9.4-10.7 HG3 LYS 119 - QD1 LEU 59 far 0 68 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3421 from cnoeabs.peaks (1.40, 0.84, 25.70 ppm; 3.03 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 121 + QD1 LEU 59 OK 34 71 100 48 1.8-4.5 3428/2.1=7, 1056/4.6=7...(19) HB3 LEU 91 - QD1 LEU 59 poor 13 65 20 - 4.0-6.0 HG LEU 59 - QD2 LEU 55 far 3 59 5 - 2.3-6.6 QG2 THR 121 - QD2 LEU 55 far 0 35 0 - 5.1-7.8 HB2 LEU 51 - QD2 LEU 55 far 0 45 0 - 5.7-8.1 QB ALA 122 - QD1 LEU 59 far 0 97 0 - 6.3-9.1 HB3 LEU 91 - QD2 LEU 55 far 0 32 0 - 6.4-9.8 HB3 LEU 93 - QD1 LEU 59 far 0 85 0 - 6.7-9.9 HB2 LEU 51 - QD1 LEU 59 far 0 87 0 - 8.1-12.9 HB3 LEU 93 - QD2 LEU 55 far 0 44 0 - 8.4-11.9 QB ALA 98 - QD2 LEU 55 far 0 41 0 - 9.1-10.7 QB ALA 122 - QD2 LEU 55 far 0 54 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (0.84, 0.84, 25.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 59 + QD1 LEU 59 OK 100 100 - 100 QD2 LEU 55 + QD2 LEU 55 OK 57 57 - 100 Peak 3423 from cnoeabs.peaks (0.88, 0.84, 25.70 ppm; 2.40 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 59 + QD1 LEU 59 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 117 + QD1 LEU 59 OK 20 65 75 42 2.0-5.5 3429=13, 2.1/7084=11...(9) QD2 LEU 126 - QD1 LEU 59 far 15 97 15 - 3.4-12.5 QD1 ILE 124 - QD1 LEU 59 lone 11 100 75 14 1.9-5.2 3416/2.1=7, 8120/3421=2...(6) QD1 LEU 126 - QD1 LEU 59 far 7 68 10 - 2.5-11.1 QD2 LEU 59 - QD2 LEU 55 far 3 59 5 - 3.5-5.5 QD1 LEU 117 - QD2 LEU 55 far 2 32 5 - 2.7-5.7 QD1 ILE 124 - QD2 LEU 55 far 0 58 0 - 6.6-8.9 QD1 LEU 126 - QD2 LEU 55 far 0 33 0 - 6.9-12.6 QD2 LEU 126 - QD2 LEU 55 far 0 54 0 - 7.0-13.9 QG1 VAL 49 - QD2 LEU 55 far 0 59 0 - 7.8-9.2 HG13 ILE 80 - QD2 LEU 55 far 0 51 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3424 from cnoeabs.peaks (8.67, 0.88, 23.90 ppm; 4.05 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 59 + QD2 LEU 59 OK 100 100 100 100 1.9-4.6 3.0/3425=76, 4.6=70...(14) H LEU 117 + QD1 LEU 117 OK 63 64 100 100 3.2-4.2 4.6=68, 1371/3.1=65...(15) H VAL 120 + QD1 LEU 117 OK 42 53 100 80 4.7-5.4 1795/3.8=41, 609/8029=40...(8) H LEU 59 + QD1 LEU 117 OK 37 65 90 63 4.6-5.9 5165/2.1=21, 1058=20...(8) H VAL 120 - QD2 LEU 59 far 0 90 0 - 5.9-9.5 H LEU 117 - QD2 LEU 59 far 0 99 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 3425 from cnoeabs.peaks (4.67, 0.88, 23.90 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 59 + QD2 LEU 59 OK 98 100 100 98 2.0-3.5 3395=58, 3393/2.1=48...(12) HA LEU 59 - QD1 LEU 117 far 0 65 0 - 5.5-6.9 Violated in 2 structures by 0.02 A. Peak 3426 from cnoeabs.peaks (1.62, 0.88, 23.90 ppm; 3.39 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 LEU 59 + QD1 LEU 117 OK 24 65 80 47 3.6-5.5 ~7084=12, 3.2/3423=10...(9) HG LEU 126 - QD2 LEU 59 far 6 60 10 - 3.8-11.2 HB3 LEU 126 - QD2 LEU 59 far 4 81 5 - 4.8-12.8 HB2 LEU 126 - QD2 LEU 59 far 0 78 0 - 5.0-11.4 HG LEU 126 - QD1 LEU 117 far 0 32 0 - 6.2-12.4 HG12 ILE 63 - QD2 LEU 59 far 0 78 0 - 6.2-8.0 HB2 LEU 126 - QD1 LEU 117 far 0 44 0 - 6.7-13.3 HD3 LYS 119 - QD1 LEU 117 far 0 35 0 - 7.2-9.7 HD2 LYS 119 - QD1 LEU 117 far 0 34 0 - 7.2-9.6 HB3 LEU 126 - QD1 LEU 117 far 0 46 0 - 7.3-14.6 HG12 ILE 63 - QD1 LEU 117 far 0 44 0 - 7.5-8.9 HG LEU 51 - QD1 LEU 117 far 0 60 0 - 8.1-9.8 HG3 ARG 85 - QD2 LEU 59 far 0 81 0 - 8.4-11.9 HD3 LYS 119 - QD2 LEU 59 far 0 65 0 - 9.3-14.1 HG2 ARG 53 - QD2 LEU 59 far 0 93 0 - 9.3-13.0 HG LEU 51 - QD2 LEU 59 far 0 97 0 - 9.6-14.4 HG3 ARG 85 - QD1 LEU 117 far 0 46 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (1.35, 0.88, 23.90 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.96: * HB3 LEU 59 + QD2 LEU 59 OK 95 100 100 95 2.0-3.2 3.2=77, 3.0/3425=41...(10) QG2 THR 121 + QD1 LEU 117 OK 20 32 100 63 1.8-3.0 8084=19, 8093/3.8=12...(14) QG2 THR 121 - QD2 LEU 59 poor 15 60 70 36 1.8-5.2 3413/2.1=12, 3420/2.1=9...(8) HB3 LEU 59 - QD1 LEU 117 far 0 65 0 - 4.7-6.3 QG2 THR 17 - QD1 LEU 117 far 0 52 0 - 6.5-7.6 HG3 LYS 119 - QD1 LEU 117 far 0 37 0 - 7.3-8.8 QG2 THR 23 - QD1 LEU 117 far 0 32 0 - 8.5-9.8 HG3 LYS 119 - QD2 LEU 59 far 0 68 0 - 8.6-13.0 QG2 THR 23 - QD2 LEU 59 far 0 60 0 - 8.6-12.2 QG2 THR 17 - QD2 LEU 59 far 0 89 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.40, 0.88, 23.90 ppm; 2.77 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 121 + QD1 LEU 117 OK 26 39 100 67 1.8-3.0 8084=22, 8014/2.1=18...(14) HG LEU 59 - QD1 LEU 117 poor 20 65 30 - 3.6-5.8 QG2 THR 121 - QD2 LEU 59 poor 15 71 65 32 1.8-5.2 3421/2.1=13, 3400/3.2=5...(8) HB3 LEU 91 - QD1 LEU 117 poor 9 35 25 - 3.7-5.4 HB3 LEU 91 - QD2 LEU 59 far 0 65 0 - 4.7-6.7 HB3 LEU 93 - QD1 LEU 117 far 0 49 0 - 4.9-7.2 QB ALA 122 - QD1 LEU 117 far 0 59 0 - 5.9-7.4 QB ALA 122 - QD2 LEU 59 far 0 97 0 - 6.1-9.5 HB2 LEU 51 - QD1 LEU 117 far 0 50 0 - 6.6-9.5 HB3 LEU 93 - QD2 LEU 59 far 0 85 0 - 7.1-10.4 HB2 LEU 51 - QD2 LEU 59 far 0 87 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (0.84, 0.88, 23.90 ppm; 2.40 A): 3 out of 14 assignments used, quality = 1.00: * QD1 LEU 59 + QD2 LEU 59 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 91 + QD2 LEU 59 OK 23 68 100 33 1.8-3.7 3415/2.1=10, 3401/3.2=4...(14) QD1 LEU 59 + QD1 LEU 117 OK 21 65 75 43 2.0-5.5 3423=16, 7084/2.1=11...(9) QD2 LEU 91 - QD1 LEU 117 poor 11 37 100 29 2.1-3.2 8369/2.1=7, 8003/3.8=5...(8) QD1 LEU 93 - QD1 LEU 117 poor 10 57 55 33 3.0-5.0 7607/3.8=16, 8524/3.1=6...(7) QD2 LEU 55 - QD2 LEU 59 far 5 99 5 - 3.5-5.5 QD2 LEU 55 - QD1 LEU 117 far 3 64 5 - 2.7-5.7 HB2 ASN 118 - QD1 LEU 117 far 0 47 0 - 4.5-6.4 QD2 LEU 114 - QD1 LEU 117 far 0 60 0 - 4.6-5.5 QD1 LEU 93 - QD2 LEU 59 far 0 95 0 - 5.4-9.0 HB2 ASN 118 - QD2 LEU 59 far 0 83 0 - 6.2-11.1 QD2 LEU 114 - QD2 LEU 59 far 0 97 0 - 6.4-10.9 QG1 VAL 115 - QD1 LEU 117 far 0 58 0 - 6.8-7.7 QG1 VAL 115 - QD2 LEU 59 far 0 96 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (0.88, 0.88, 23.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 59 + QD2 LEU 59 OK 100 100 - 100 QD1 LEU 117 + QD1 LEU 117 OK 35 35 - 100 Peak 3431 from cnoeabs.peaks (4.47, 3.55, 49.63 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 60 + HD2 PRO 60 OK 100 100 100 100 3.6-4.1 3.6=100 HA SER 90 - HD2 PRO 60 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (1.80, 3.55, 49.63 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 60 + HD2 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 GLU 56 + HD2 PRO 60 OK 20 97 30 70 4.7-8.0 3278/3.0=27, 3446/3.6=16...(11) HB3 ARG 57 - HD2 PRO 60 far 10 98 10 - 5.4-7.9 HG13 ILE 63 - HD2 PRO 60 far 0 89 0 - 8.4-9.9 HG3 ARG 53 - HD2 PRO 60 far 0 73 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3433 from cnoeabs.peaks (2.32, 3.55, 49.63 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 GLU 56 - HD2 PRO 60 far 15 100 15 - 5.4-8.7 HB2 LEU 54 - HD2 PRO 60 far 0 97 0 - 9.8-11.7 HB VAL 120 - HD2 PRO 60 far 0 78 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (1.99, 3.55, 49.63 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 60 + HD2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 124 - HD2 PRO 60 far 0 97 0 - 7.2-11.0 HB2 LEU 55 - HD2 PRO 60 far 0 99 0 - 7.7-9.1 HB3 ARG 53 - HD2 PRO 60 far 0 57 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3435 from cnoeabs.peaks (2.05, 3.55, 49.63 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 57 - HD2 PRO 60 far 0 68 0 - 5.3-8.0 HB2 GLU 56 - HD2 PRO 60 far 0 99 0 - 5.8-8.0 HB ILE 63 - HD2 PRO 60 far 0 87 0 - 8.3-10.0 HB3 ARG 53 - HD2 PRO 60 far 0 71 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (3.55, 3.55, 49.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HD2 PRO 60 OK 100 100 - 100 Peak 3437 from cnoeabs.peaks (3.34, 3.55, 49.63 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 57 - HD2 PRO 60 far 0 76 0 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (4.47, 3.34, 49.63 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.6-4.1 3.6=100 HA SER 90 - HD3 PRO 60 far 0 100 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (1.80, 3.34, 49.63 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 GLU 56 - HD3 PRO 60 far 14 97 15 - 5.0-7.1 HB3 ARG 57 - HD3 PRO 60 far 10 98 10 - 5.5-7.7 HG13 ILE 63 - HD3 PRO 60 far 0 89 0 - 8.2-9.7 HG3 ARG 53 - HD3 PRO 60 far 0 73 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.32, 3.34, 49.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 GLU 56 - HD3 PRO 60 far 0 100 0 - 6.2-8.5 HB VAL 120 - HD3 PRO 60 far 0 78 0 - 9.6-13.1 HB2 LEU 54 - HD3 PRO 60 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (1.99, 3.34, 49.63 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 124 - HD3 PRO 60 far 0 97 0 - 6.6-11.6 HB2 LEU 55 - HD3 PRO 60 far 0 99 0 - 7.8-8.9 HB3 ARG 53 - HD3 PRO 60 far 0 57 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3442 from cnoeabs.peaks (2.05, 3.34, 49.63 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HD3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 57 - HD3 PRO 60 far 0 68 0 - 5.3-8.0 HB2 GLU 56 - HD3 PRO 60 far 0 99 0 - 5.5-8.0 HB ILE 63 - HD3 PRO 60 far 0 87 0 - 8.7-9.8 HB3 ARG 53 - HD3 PRO 60 far 0 71 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3443 from cnoeabs.peaks (3.55, 3.34, 49.63 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HA ASN 118 - HD3 PRO 60 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3444 from cnoeabs.peaks (3.34, 3.34, 49.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 60 + HD3 PRO 60 OK 100 100 - 100 Peak 3445 from cnoeabs.peaks (4.47, 4.47, 63.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 60 + HA PRO 60 OK 100 100 - 100 HA PRO 70 + HA PRO 70 OK 37 37 - 100 Peak 3446 from cnoeabs.peaks (1.80, 4.47, 63.39 ppm; 4.35 A): 4 out of 7 assignments used, quality = 1.00: * HB2 PRO 60 + HA PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 56 + HA PRO 60 OK 94 97 100 97 2.7-4.5 3.0/7024=71, 3278/2.3=34...(14) HG2 GLU 75 + HA PRO 70 OK 41 43 100 97 3.2-5.4 8415/3.5=59, ~7315=37...(10) HB2 GLU 75 + HA PRO 70 OK 23 23 100 99 2.8-5.0 ~7315=49, ~7257=47...(16) HG13 ILE 63 - HA PRO 60 poor 20 89 50 45 5.2-6.4 7097/7100=16...(6) HB3 ARG 57 - HA PRO 60 far 0 98 0 - 6.8-7.9 HG3 ARG 53 - HA PRO 60 far 0 73 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (2.32, 4.47, 63.39 ppm; 4.08 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 60 + HA PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 56 + HA PRO 60 OK 91 100 100 91 2.2-5.0 4.0/7024=51, 280/278=28...(13) HG2 PRO 70 + HA PRO 70 OK 22 22 100 100 3.9-4.0 3.8=100 HB2 LEU 54 - HA PRO 60 far 0 97 0 - 9.3-10.4 HB3 GLU 82 - HA PRO 60 far 0 83 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3448 from cnoeabs.peaks (1.99, 4.47, 63.39 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 60 + HA PRO 60 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 ARG 71 + HA PRO 70 OK 32 34 100 95 4.4-6.0 1108/3.5=67, 4.3/335=28...(11) HG2 PRO 68 - HA PRO 70 lone 3 40 55 15 6.0-8.3 7944/3.6=14 HB2 LEU 55 - HA PRO 60 lone 1 99 55 2 6.1-7.2 HB3 PRO 68 - HA PRO 70 far 0 43 0 - 7.3-7.7 HB3 ARG 53 - HA PRO 60 far 0 57 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (2.05, 4.47, 63.39 ppm; 4.43 A): 4 out of 7 assignments used, quality = 1.00: * HG3 PRO 60 + HA PRO 60 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 GLU 56 + HA PRO 60 OK 97 99 100 97 3.8-4.8 3.0/7024=73, 3.0/3447=29...(15) HG3 PRO 70 + HA PRO 70 OK 45 45 100 100 3.9-4.0 3.8=100 HB ILE 63 + HA PRO 60 OK 31 87 70 52 5.0-6.3 7098/7100=33, 282/278=15...(4) HB2 ARG 57 - HA PRO 60 far 0 68 0 - 6.9-7.3 HB3 ARG 53 - HA PRO 60 far 0 71 0 - 7.7-10.1 HG2 GLU 64 - HA PRO 60 far 0 68 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (4.47, 1.80, 31.50 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (1.80, 1.80, 31.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 60 + HB2 PRO 60 OK 100 100 - 100 HB2 PRO 37 + HB2 PRO 37 OK 48 48 - 100 Peak 3454 from cnoeabs.peaks (2.32, 1.80, 31.50 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 56 - HB2 PRO 60 far 5 100 5 - 4.3-7.3 HG2 GLN 16 - HB2 PRO 37 far 0 50 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (1.99, 1.80, 31.50 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: * HG2 PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 41 - HB2 PRO 37 far 0 56 0 - 5.8-7.0 HB3 ARG 53 - HB2 PRO 60 far 0 57 0 - 7.6-12.1 HB2 LEU 55 - HB2 PRO 60 far 0 99 0 - 7.7-9.5 HG LEU 45 - HB2 PRO 37 far 0 42 0 - 8.7-11.6 HB2 MET 11 - HB2 PRO 37 far 0 58 0 - 9.1-12.6 HG LEU 114 - HB2 PRO 37 far 0 53 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (2.05, 1.80, 31.50 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * HG3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 37 + HB2 PRO 37 OK 60 60 100 100 2.7-2.7 2.3=100 HB2 GLU 56 - HB2 PRO 60 far 10 99 10 - 4.3-7.1 HB3 GLU 38 - HB2 PRO 37 far 0 52 0 - 4.8-6.4 HB2 ARG 57 - HB2 PRO 60 far 0 68 0 - 6.5-8.7 HB ILE 63 - HB2 PRO 60 far 0 87 0 - 6.8-8.3 HB3 ARG 53 - HB2 PRO 60 far 0 71 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 3457 from cnoeabs.peaks (3.55, 1.80, 31.50 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HB2 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (3.34, 1.80, 31.50 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 PHE 40 + HB2 PRO 37 OK 21 54 40 98 4.3-6.3 6001/2.3=68, ~5998=52...(9) HD2 ARG 57 - HB2 PRO 60 far 0 76 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (4.47, 2.32, 31.50 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HA SER 90 - HB VAL 120 far 0 60 0 - 7.7-9.0 HA SER 113 - HB VAL 120 far 0 31 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (1.80, 2.32, 31.50 ppm; 2.73 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 + HB3 PRO 60 OK 34 97 50 70 3.2-6.8 3278=16, 3.0/3266=13...(18) HB3 ARG 92 - HB VAL 120 far 0 61 0 - 6.4-9.9 HB3 ARG 57 - HB3 PRO 60 far 0 98 0 - 6.5-8.7 HG13 ILE 63 - HB3 PRO 60 far 0 89 0 - 6.7-8.6 HG3 ARG 53 - HB3 PRO 60 far 0 73 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (2.32, 2.32, 31.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 60 + HB3 PRO 60 OK 100 100 - 100 HB VAL 120 + HB VAL 120 OK 41 41 - 100 Peak 3462 from cnoeabs.peaks (1.99, 2.32, 31.50 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 124 - HB VAL 120 far 0 56 0 - 6.7-7.5 HB2 LEU 55 - HB3 PRO 60 far 0 99 0 - 7.9-9.9 HB3 ARG 53 - HB3 PRO 60 far 0 57 0 - 8.7-12.2 HB2 GLU 94 - HB VAL 120 far 0 60 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3463 from cnoeabs.peaks (2.05, 2.32, 31.50 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 56 - HB3 PRO 60 far 5 99 5 - 3.8-6.9 HB2 ARG 57 - HB3 PRO 60 far 0 68 0 - 6.6-8.5 HB ILE 63 - HB3 PRO 60 far 0 87 0 - 6.7-8.3 HB3 ARG 53 - HB3 PRO 60 far 0 71 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 3464 from cnoeabs.peaks (3.55, 2.32, 31.50 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HA ASN 118 - HB VAL 120 far 0 61 0 - 6.7-7.8 HD2 PRO 60 - HB VAL 120 far 0 61 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (3.34, 2.32, 31.50 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 60 + HB3 PRO 60 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 ARG 57 - HB3 PRO 60 poor 15 76 20 - 5.4-8.2 HD3 PRO 60 - HB VAL 120 far 0 61 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3466 from cnoeabs.peaks (4.47, 1.99, 27.13 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 60 + HG2 PRO 60 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 70 - HG2 PRO 68 far 0 80 0 - 6.0-8.3 HA ARG 71 - HG2 PRO 68 far 0 80 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.80, 1.99, 27.13 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 56 - HG2 PRO 60 far 0 97 0 - 5.6-8.2 HB2 GLU 75 - HG2 PRO 68 far 0 53 0 - 8.0-12.2 HB3 ARG 57 - HG2 PRO 60 far 0 98 0 - 8.1-8.7 HG3 ARG 53 - HG2 PRO 68 far 0 63 0 - 8.3-11.2 HG13 ILE 63 - HG2 PRO 60 far 0 89 0 - 9.0-10.1 HG2 GLU 75 - HG2 PRO 68 far 0 88 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (2.32, 1.99, 27.13 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 56 - HG2 PRO 60 far 0 100 0 - 5.9-8.8 HG2 PRO 70 - HG2 PRO 68 far 0 51 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (1.99, 1.99, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 60 + HG2 PRO 60 OK 100 100 - 100 HG2 PRO 68 + HG2 PRO 68 OK 84 84 - 100 Peak 3470 from cnoeabs.peaks (2.05, 1.99, 27.13 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 - HG2 PRO 60 far 0 99 0 - 6.7-8.3 HG3 PRO 70 - HG2 PRO 68 far 0 92 0 - 7.0-9.1 HB2 ARG 57 - HG2 PRO 60 far 0 68 0 - 8.1-8.9 HB ILE 63 - HG2 PRO 60 far 0 87 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (3.55, 1.99, 27.13 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ASP 47 - HG2 PRO 68 far 0 89 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (3.34, 1.99, 27.13 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 57 - HG2 PRO 60 far 0 76 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (4.47, 2.05, 27.13 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 60 + HG3 PRO 60 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 20 structures by 0.12 A. Peak 3474 from cnoeabs.peaks (1.80, 2.05, 27.13 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 37 + HG3 PRO 37 OK 73 73 100 100 2.7-2.7 2.3=100 HB3 GLU 56 - HG3 PRO 60 far 0 97 0 - 5.0-7.7 HG LEU 41 - HG3 PRO 37 far 0 47 0 - 5.7-9.3 HB3 ARG 57 - HG3 PRO 60 far 0 98 0 - 6.6-7.5 HG13 ILE 63 - HG3 PRO 60 far 0 89 0 - 8.9-10.3 HG3 ARG 53 - HG3 PRO 60 far 0 73 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 3475 from cnoeabs.peaks (2.32, 2.05, 27.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 56 - HG3 PRO 60 far 0 100 0 - 5.9-8.6 HG2 GLN 16 - HG3 PRO 37 far 0 76 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (1.99, 2.05, 27.13 ppm; 2.64 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 11 - HG3 PRO 37 far 0 85 0 - 6.8-11.2 HB ILE 124 - HG3 PRO 60 far 0 97 0 - 8.2-12.8 HB2 LEU 41 - HG3 PRO 37 far 0 83 0 - 8.3-9.7 HB2 LEU 55 - HG3 PRO 60 far 0 99 0 - 9.3-10.1 HB3 ARG 53 - HG3 PRO 60 far 0 57 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (2.05, 2.05, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 60 + HG3 PRO 60 OK 100 100 - 100 HG3 PRO 37 + HG3 PRO 37 OK 87 87 - 100 Peak 3478 from cnoeabs.peaks (3.55, 2.05, 27.13 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3479 from cnoeabs.peaks (3.34, 2.05, 27.13 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 57 - HG3 PRO 60 far 0 76 0 - 6.0-7.2 HB3 PHE 40 - HG3 PRO 37 far 0 80 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 3480 from cnoeabs.peaks (10.09, 3.79, 44.89 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA2 GLY 61 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (3.79, 3.79, 44.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + HA2 GLY 61 OK 100 100 - 100 Peak 3482 from cnoeabs.peaks (4.19, 3.79, 44.89 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 61 + HA2 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 56 - HA2 GLY 61 far 0 71 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 3483 from cnoeabs.peaks (10.09, 4.19, 44.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA3 GLY 61 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3484 from cnoeabs.peaks (3.79, 4.19, 44.89 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + HA3 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 90 - HA3 GLY 61 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (4.19, 4.19, 44.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 61 + HA3 GLY 61 OK 100 100 - 100 Peak 3486 from cnoeabs.peaks (8.33, 3.99, 64.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + HA THR 62 OK 100 100 100 100 2.9-2.9 3.0=100 H CYS 87 - HA THR 62 far 0 76 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (3.99, 3.99, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + HA THR 62 OK 100 100 - 100 Peak 3488 from cnoeabs.peaks (3.92, 3.99, 64.81 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 62 + HA THR 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 85 - HA THR 62 far 0 89 0 - 9.7-11.9 HA ARG 53 - HA THR 62 far 0 65 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3489 from cnoeabs.peaks (1.11, 3.99, 64.81 ppm; 2.99 A): 1 out of 2 assignments used, quality = 0.95: * QG2 THR 62 + HA THR 62 OK 95 100 100 95 2.1-2.5 3495=88, 1065/3.0=38...(6) QD2 LEU 117 - HA THR 62 far 0 68 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (8.33, 3.92, 69.57 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + HB THR 62 OK 100 100 100 100 2.4-2.8 3.9=100 H CYS 87 - HB THR 62 far 0 76 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (3.99, 3.92, 69.57 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + HB THR 62 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (3.92, 3.92, 69.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 62 + HB THR 62 OK 100 100 - 100 Peak 3493 from cnoeabs.peaks (1.11, 3.92, 69.57 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 62 + HB THR 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 117 - HB THR 62 far 0 68 0 - 7.4-9.3 QG2 VAL 120 - HB THR 62 far 0 93 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (8.33, 1.11, 22.11 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * H THR 62 + QG2 THR 62 OK 100 100 100 100 3.7-3.9 1065=100, 1064/2.1=77...(9) H CYS 87 + QG2 THR 62 OK 68 76 95 95 3.9-5.3 3.6/7112=51, 3.6/7513=46...(10) Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (3.99, 1.11, 22.11 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 62 + QG2 THR 62 OK 100 100 100 100 2.1-2.5 3489=100, 3.0/1065=41...(7) HA ARG 81 - QG2 THR 62 far 0 100 0 - 8.4-10.0 HA LEU 117 - QG2 THR 62 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (3.92, 1.11, 22.11 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 62 + QG2 THR 62 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 85 - QG2 THR 62 far 0 89 0 - 6.0-7.5 HA ARG 53 - QG2 THR 62 far 0 65 0 - 7.7-9.1 HB THR 95 - QG2 THR 62 far 0 71 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (1.11, 1.11, 22.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 62 + QG2 THR 62 OK 100 100 - 100 Peak 3498 from cnoeabs.peaks (8.44, 4.14, 58.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + HA ILE 63 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 82 - HA ILE 63 far 0 98 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (4.14, 4.14, 58.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 63 + HA ILE 63 OK 100 100 - 100 Peak 3500 from cnoeabs.peaks (2.06, 4.14, 58.43 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 63 + HA ILE 63 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 64 + HA ILE 63 OK 64 99 70 93 4.0-6.7 5.0/293=39, 3506=29...(10) HB2 GLU 56 - HA ILE 63 far 0 73 0 - 6.6-7.7 HB3 ARG 81 - HA ILE 63 far 0 96 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (0.76, 4.14, 58.43 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + HA ILE 63 OK 100 100 100 100 2.2-2.5 3.2=100 QG2 VAL 66 - HA ILE 63 poor 19 96 20 - 4.6-6.0 QD1 LEU 91 - HA ILE 63 far 0 89 0 - 8.9-11.8 QD1 LEU 84 - HA ILE 63 far 0 95 0 - 9.4-10.7 QD2 LEU 93 - HA ILE 63 far 0 99 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (1.60, 4.14, 58.43 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 63 + HA ILE 63 OK 100 100 100 100 2.9-3.2 3.7=100 HB2 LEU 59 - HA ILE 63 far 0 78 0 - 6.8-9.1 HG3 ARG 81 - HA ILE 63 far 0 78 0 - 7.7-12.7 HG2 ARG 53 - HA ILE 63 far 0 99 0 - 8.8-10.7 HG2 ARG 81 - HA ILE 63 far 0 78 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (1.82, 4.14, 58.43 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 63 + HA ILE 63 OK 100 100 100 100 3.6-3.8 3.7=100 HB3 GLU 56 - HA ILE 63 far 6 63 10 - 6.0-8.5 HG3 ARG 53 - HA ILE 63 far 0 99 0 - 8.6-11.3 HB2 PRO 60 - HA ILE 63 far 0 89 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (0.94, 4.14, 58.43 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: * QD1 ILE 63 + HA ILE 63 OK 99 100 100 99 2.0-2.2 3518/3.2=54, 3534=54...(23) QD1 LEU 55 - HA ILE 63 poor 17 99 35 49 4.0-6.6 3525/3.7=16, 1072/3.0=15...(7) QG2 VAL 49 - HA ILE 63 far 0 81 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3505 from cnoeabs.peaks (8.44, 2.06, 36.26 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.6 1068=100, 1069/2.1=69...(13) H ILE 63 - HG2 GLU 64 far 0 78 0 - 5.5-8.4 H GLU 82 - HB ILE 63 far 0 98 0 - 8.2-10.1 H GLU 82 - HG2 GLU 64 far 0 74 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (4.14, 2.06, 36.26 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 63 + HB ILE 63 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 63 + HG2 GLU 64 OK 52 78 70 96 4.0-6.7 293/5.0=45, 3500=39...(10) HA PHE 83 - HB ILE 63 far 0 97 0 - 6.8-8.3 HA PHE 83 - HG2 GLU 64 far 0 73 0 - 8.0-12.7 HA ARG 57 - HB ILE 63 far 0 73 0 - 9.1-10.0 HB3 SER 78 - HG2 GLU 64 far 0 72 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 3507 from cnoeabs.peaks (2.06, 2.06, 36.26 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB ILE 63 + HB ILE 63 OK 100 100 - 100 HG2 GLU 64 + HG2 GLU 64 OK 75 75 - 100 HG3 GLU 69 + HG3 GLU 69 OK 26 26 - 100 Peak 3508 from cnoeabs.peaks (0.76, 2.06, 36.26 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 63 + HB ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 66 + HB ILE 63 OK 75 96 90 87 3.7-5.4 ~7138=32, 3536/3.2=26...(14) QG2 ILE 63 - HG2 GLU 64 far 4 78 5 - 4.8-5.8 QG2 VAL 66 - HG2 GLU 64 far 0 70 0 - 7.3-9.0 QG2 VAL 66 - HG3 GLU 69 far 0 44 0 - 8.1-9.8 QD1 LEU 91 - HB ILE 63 far 0 89 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (1.60, 2.06, 36.26 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 53 - HB ILE 63 far 0 99 0 - 6.8-8.7 HG12 ILE 63 - HG2 GLU 64 far 0 78 0 - 6.8-9.4 HB2 LEU 59 - HB ILE 63 far 0 78 0 - 7.5-9.2 HG2 ARG 57 - HB ILE 63 far 0 78 0 - 9.0-12.7 HG3 ARG 81 - HG2 GLU 64 far 0 54 0 - 9.7-14.8 HG2 ARG 53 - HG3 GLU 69 far 0 47 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (1.82, 2.06, 36.26 ppm; 3.61 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 69 + HG3 GLU 69 OK 43 43 100 100 2.3-3.0 3.0=100 HB3 GLU 56 - HB ILE 63 poor 13 63 20 - 4.3-6.3 HG3 ARG 53 - HB ILE 63 far 0 99 0 - 6.3-9.7 HB2 PRO 60 - HB ILE 63 far 0 89 0 - 6.8-8.3 HG13 ILE 63 - HG2 GLU 64 far 0 78 0 - 7.7-9.7 HG2 GLU 75 - HG3 GLU 69 far 0 48 0 - 9.4-12.4 HG3 ARG 53 - HG3 GLU 69 far 0 48 0 - 9.6-12.7 HB3 ARG 57 - HB ILE 63 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (0.94, 2.06, 36.26 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 63 + HB ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 55 - HB ILE 63 far 5 99 5 - 5.3-7.4 QD1 ILE 63 - HG2 GLU 64 far 4 78 5 - 5.2-7.4 QG2 VAL 49 - HG3 GLU 69 far 2 34 5 - 5.4-6.8 QG2 VAL 49 - HB ILE 63 far 0 81 0 - 7.8-10.1 QD1 LEU 55 - HG2 GLU 64 far 0 76 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 3512 from cnoeabs.peaks (8.44, 0.76, 17.61 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + QG2 ILE 63 OK 100 100 100 100 3.7-3.8 1069=100, 1068/2.1=83...(11) H GLU 82 - QG2 ILE 63 far 5 98 5 - 4.9-6.7 H LEU 51 - QG2 ILE 63 far 0 92 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (4.14, 0.76, 17.61 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.2-2.5 3.2=100 HA PHE 83 - QG2 ILE 63 far 0 97 0 - 4.9-6.4 HB3 SER 78 - QG2 ILE 63 far 0 97 0 - 6.5-8.8 HA ARG 57 - QG2 ILE 63 far 0 73 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (2.06, 0.76, 17.61 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 64 - QG2 ILE 63 far 0 99 0 - 4.8-5.8 HB2 GLU 56 - QG2 ILE 63 far 0 73 0 - 5.0-6.0 HB3 ARG 81 - QG2 ILE 63 far 0 96 0 - 7.6-9.9 HB2 ARG 57 - QG2 ILE 63 far 0 99 0 - 9.0-10.5 HG3 PRO 60 - QG2 ILE 63 far 0 87 0 - 9.3-10.5 HG3 PRO 70 - QG2 ILE 63 far 0 76 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3515 from cnoeabs.peaks (0.76, 0.76, 17.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 63 + QG2 ILE 63 OK 100 100 - 100 Peak 3516 from cnoeabs.peaks (1.60, 0.76, 17.61 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 63 + QG2 ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 ARG 53 - QG2 ILE 63 far 0 99 0 - 5.5-7.0 HG3 ARG 81 - QG2 ILE 63 far 0 78 0 - 6.6-10.7 HB2 LEU 59 - QG2 ILE 63 far 0 78 0 - 7.2-9.0 HG2 ARG 81 - QG2 ILE 63 far 0 78 0 - 8.0-11.0 HG2 ARG 57 - QG2 ILE 63 far 0 78 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 3517 from cnoeabs.peaks (1.82, 0.76, 17.61 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.2-2.4 3.2=100 HB3 GLU 56 - QG2 ILE 63 far 9 63 15 - 4.4-6.7 HG3 ARG 53 - QG2 ILE 63 far 0 99 0 - 5.4-7.7 HB2 PRO 60 - QG2 ILE 63 far 0 89 0 - 7.6-8.9 HB3 ARG 57 - QG2 ILE 63 far 0 99 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (0.94, 0.76, 17.61 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.99: * QD1 ILE 63 + QG2 ILE 63 OK 99 100 100 99 1.9-2.1 3.2=74, 3504/3.2=32...(27) QD1 LEU 55 - QG2 ILE 63 far 5 99 5 - 4.1-6.7 QG2 VAL 49 - QG2 ILE 63 far 0 81 0 - 5.9-7.3 QD1 LEU 27 - QG2 ILE 63 far 0 92 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3519 from cnoeabs.peaks (8.44, 1.60, 25.84 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + HG12 ILE 63 OK 100 100 100 100 1.9-2.4 1070=100, 1071/1.8=85...(13) H GLU 82 - HG12 ILE 63 far 0 98 0 - 7.9-9.8 H LEU 51 - HG12 ILE 63 far 0 92 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (4.14, 1.60, 25.84 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.9-3.2 3.7=100 HA PHE 83 + HG12 ILE 63 OK 96 97 100 98 4.9-6.5 8355/2.1=51, ~7128=51...(11) HA ARG 57 - HG12 ILE 63 far 0 73 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (2.06, 1.60, 25.84 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 56 + HG12 ILE 63 OK 72 73 100 99 3.8-4.8 3528/1.8=33, 3535/2.1=28...(29) HG2 GLU 64 - HG12 ILE 63 far 0 99 0 - 6.8-9.4 HB2 ARG 57 - HG12 ILE 63 far 0 99 0 - 8.1-9.8 HG3 PRO 60 - HG12 ILE 63 far 0 87 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3522 from cnoeabs.peaks (0.76, 1.60, 25.84 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 63 + HG12 ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 66 + HG12 ILE 63 OK 89 96 95 98 4.4-5.8 3536/2.1=44, 3529/1.8=40...(16) QD1 LEU 91 - HG12 ILE 63 far 0 89 0 - 7.9-10.9 QD2 LEU 93 - HG12 ILE 63 far 0 99 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (1.60, 1.60, 25.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 63 + HG12 ILE 63 OK 100 100 - 100 Peak 3524 from cnoeabs.peaks (1.82, 1.60, 25.84 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + HG12 ILE 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 + HG12 ILE 63 OK 36 63 60 97 3.2-5.7 1.8/3521=25, 3.7/7133=20...(27) HG3 ARG 53 - HG12 ILE 63 far 0 99 0 - 6.4-9.3 HB2 PRO 60 - HG12 ILE 63 far 0 89 0 - 6.4-8.0 HB3 ARG 57 - HG12 ILE 63 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (0.94, 1.60, 25.84 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG12 ILE 63 OK 94 99 100 95 3.6-5.4 ~8309=34, ~8310=21...(21) QG2 VAL 49 - HG12 ILE 63 far 0 81 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (8.44, 1.82, 25.84 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + HG13 ILE 63 OK 100 100 100 100 3.4-3.8 1071=100, 1070/1.8=97...(13) H GLU 82 - HG13 ILE 63 far 0 98 0 - 7.1-9.2 H LEU 51 - HG13 ILE 63 far 0 92 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (4.14, 1.82, 25.84 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 63 + HG13 ILE 63 OK 100 100 100 100 3.6-3.8 3.7=100 HA PHE 83 + HG13 ILE 63 OK 84 97 90 96 4.8-6.5 8355/2.1=51, ~7128=46...(8) HA ARG 57 - HG13 ILE 63 far 0 73 0 - 7.9-9.0 HB3 SER 78 - HG13 ILE 63 far 0 97 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (2.06, 1.82, 25.84 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 56 + HG13 ILE 63 OK 72 73 100 98 3.4-4.5 3521/1.8=30, 3.7/7132=29...(28) HG2 GLU 64 - HG13 ILE 63 far 0 99 0 - 7.7-9.7 HB2 ARG 57 - HG13 ILE 63 far 0 99 0 - 8.0-9.8 HG3 PRO 60 - HG13 ILE 63 far 0 87 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (0.76, 1.82, 25.84 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 66 + HG13 ILE 63 OK 92 96 100 96 3.0-4.5 3536/2.1=42, ~7138=33...(18) QD1 LEU 91 - HG13 ILE 63 far 0 89 0 - 8.6-12.1 QD1 LEU 84 - HG13 ILE 63 far 0 95 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (1.60, 1.82, 25.84 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 63 + HG13 ILE 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 53 - HG13 ILE 63 far 0 99 0 - 5.2-7.2 HB2 LEU 59 - HG13 ILE 63 far 0 78 0 - 6.6-8.3 HG2 ARG 57 - HG13 ILE 63 far 0 78 0 - 7.4-11.0 HG3 ARG 81 - HG13 ILE 63 far 0 78 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (1.82, 1.82, 25.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 63 + HG13 ILE 63 OK 100 100 - 100 Peak 3532 from cnoeabs.peaks (0.94, 1.82, 25.84 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG13 ILE 63 OK 32 99 35 91 3.9-6.3 3525/1.8=30, ~8309=26...(19) QG2 VAL 49 - HG13 ILE 63 far 0 81 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (8.44, 0.94, 10.87 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 63 + QD1 ILE 63 OK 100 100 100 100 2.9-3.5 1070/2.1=76, 1071/2.1=72...(15) H GLU 82 + QD1 ILE 63 OK 71 98 75 97 4.7-6.1 1174/8648=44...(12) H LEU 51 - QD1 ILE 63 far 0 92 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (4.14, 0.94, 10.87 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 63 + QD1 ILE 63 OK 98 100 100 98 2.0-2.2 3504=63, 3.2/3518=44...(22) HA PHE 83 + QD1 ILE 63 OK 85 97 100 88 2.5-3.8 8355=39, 3.0/7128=25...(15) HB3 SER 78 - QD1 ILE 63 far 0 97 0 - 7.0-9.6 HA ARG 57 - QD1 ILE 63 far 0 73 0 - 7.6-8.7 HB2 SER 113 - QD1 ILE 63 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (2.06, 0.94, 10.87 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 63 + QD1 ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 GLU 56 + QD1 ILE 63 OK 52 73 75 95 4.4-5.2 3528/2.1=24, 3521/2.1=23...(27) HG2 GLU 64 - QD1 ILE 63 far 0 99 0 - 5.2-7.4 HB3 ARG 81 - QD1 ILE 63 far 0 96 0 - 6.7-9.0 HB2 ARG 57 - QD1 ILE 63 far 0 99 0 - 7.3-9.4 HG3 PRO 60 - QD1 ILE 63 far 0 87 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (0.76, 0.94, 10.87 ppm; 2.88 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + QD1 ILE 63 OK 100 100 100 100 1.9-2.1 3518=95, 3.2/3504=31...(27) QG2 VAL 66 + QD1 ILE 63 OK 84 96 100 88 2.6-4.0 3529/2.1=17...(26) QD1 LEU 91 - QD1 ILE 63 far 0 89 0 - 6.2-9.5 QD1 LEU 84 - QD1 ILE 63 far 0 95 0 - 6.8-8.0 QD2 LEU 93 - QD1 ILE 63 far 0 99 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (1.60, 0.94, 10.87 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 63 + QD1 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 59 - QD1 ILE 63 far 4 78 5 - 4.7-6.8 HG2 ARG 53 - QD1 ILE 63 far 0 99 0 - 5.4-7.5 HG3 ARG 81 - QD1 ILE 63 far 0 78 0 - 6.2-9.9 HG2 ARG 57 - QD1 ILE 63 far 0 78 0 - 6.9-10.2 HG2 ARG 81 - QD1 ILE 63 far 0 78 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (1.82, 0.94, 10.87 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + QD1 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 56 - QD1 ILE 63 far 9 63 15 - 3.6-6.3 HG3 ARG 53 - QD1 ILE 63 far 0 99 0 - 6.0-7.3 HB2 PRO 60 - QD1 ILE 63 far 0 89 0 - 7.2-8.7 HB3 ARG 57 - QD1 ILE 63 far 0 99 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (0.94, 0.94, 10.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 63 + QD1 ILE 63 OK 100 100 - 100 Peak 3540 from cnoeabs.peaks (9.24, 4.26, 56.88 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HA GLU 64 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (4.26, 4.26, 56.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HA GLU 64 OK 100 100 - 100 HA LEU 58 + HA LEU 58 OK 80 80 - 100 Peak 3542 from cnoeabs.peaks (1.94, 4.26, 56.88 ppm; 2.77 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 64 + HA GLU 64 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/3559=35...(22) HB3 GLU 64 + HA GLU 64 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/3559=35...(22) HG LEU 58 + HA LEU 58 OK 73 81 100 91 3.1-4.3 2.1/3376=38, 1049/3.0=37...(12) HB3 ARG 85 - HA GLU 64 far 0 97 0 - 8.0-10.2 HB2 ARG 85 - HA GLU 64 far 0 97 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (1.93, 4.26, 56.88 ppm; 2.77 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLU 64 + HA GLU 64 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/3559=35...(22) HB2 GLU 64 + HA GLU 64 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/3559=35...(22) HG LEU 58 + HA LEU 58 OK 74 81 100 91 3.1-4.3 2.1/3376=38, 1049/3.0=37...(12) HB3 ARG 85 - HA GLU 64 far 0 96 0 - 8.0-10.2 HB2 ARG 85 - HA GLU 64 far 0 96 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (2.07, 4.26, 56.88 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 64 + HA GLU 64 OK 99 100 100 99 2.4-3.3 3559=86, 1.8/3545=64...(15) HB2 ARG 57 + HA LEU 58 OK 37 82 60 75 3.9-5.7 265/3.0=42, ~266=25...(9) HG3 PRO 60 - HA LEU 58 far 0 49 0 - 4.7-5.4 HB ILE 63 - HA GLU 64 far 0 99 0 - 4.8-5.2 Violated in 1 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (2.24, 4.26, 56.88 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HA GLU 64 OK 100 100 100 100 2.0-3.6 1.8/3559=72, 3.9=67...(18) HG2 GLU 56 - HA GLU 64 far 0 98 0 - 7.4-8.5 HG2 GLU 56 - HA LEU 58 far 0 78 0 - 8.0-9.5 HB3 LEU 117 - HA LEU 58 far 0 81 0 - 9.1-10.9 Violated in 9 structures by 0.04 A. Peak 3546 from cnoeabs.peaks (9.24, 1.94, 30.87 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.2-3.2 4.0=81, 3564/3.0=52...(19) H GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.8 4.0=81, 3564/3.0=52...(19) Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (4.26, 1.94, 30.87 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (1.94, 1.94, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 Peak 3549 from cnoeabs.peaks (1.93, 1.94, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Reference assignment not found: HB3 GLU 64 - HB2 GLU 64 Peak 3550 from cnoeabs.peaks (2.07, 1.94, 30.87 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 63 - HB2 GLU 64 far 0 99 0 - 6.2-6.8 HB ILE 63 - HB3 GLU 64 far 0 99 0 - 6.3-7.2 HB3 ARG 81 - HB2 GLU 64 far 0 83 0 - 7.2-12.4 HB3 ARG 81 - HB3 GLU 64 far 0 83 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (2.24, 1.94, 30.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 56 - HB2 GLU 64 far 0 98 0 - 8.6-10.1 HG2 GLU 56 - HB3 GLU 64 far 0 98 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (9.24, 1.93, 30.87 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.8 4.0=81, 3564/3.0=52...(19) H GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.2-3.2 4.0=81, 3564/3.0=52...(19) Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (4.26, 1.93, 30.87 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3554 from cnoeabs.peaks (1.94, 1.93, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Reference assignment not found: HB2 GLU 64 - HB3 GLU 64 Peak 3555 from cnoeabs.peaks (1.93, 1.93, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Peak 3556 from cnoeabs.peaks (2.07, 1.93, 30.87 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 63 - HB2 GLU 64 far 0 99 0 - 6.2-6.8 HB ILE 63 - HB3 GLU 64 far 0 99 0 - 6.3-7.2 HB3 ARG 81 - HB2 GLU 64 far 0 83 0 - 7.2-12.4 HB3 ARG 81 - HB3 GLU 64 far 0 83 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 3557 from cnoeabs.peaks (2.24, 1.93, 30.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 56 - HB2 GLU 64 far 0 98 0 - 8.6-10.1 HG2 GLU 56 - HB3 GLU 64 far 0 98 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (9.24, 2.07, 35.98 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.6-4.7 3564/1.8=75, 2.9/3559=70...(13) H GLU 64 + HB ILE 63 OK 78 78 100 100 3.9-4.3 295/2.1=77, 293/3.0=72...(8) Violated in 1 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (4.26, 2.07, 35.98 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 64 + HG2 GLU 64 OK 99 100 100 99 2.4-3.3 3544=73, 3545/1.8=70...(15) HA GLU 64 - HB ILE 63 far 12 78 15 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (1.94, 2.07, 35.98 ppm; 2.65 A): 3 out of 10 assignments used, quality = 1.00: HB3 GLU 64 + HG2 GLU 64 OK 94 100 100 94 2.2-3.0 3.0=71, 3.0/3559=31...(15) * HB2 GLU 64 + HG2 GLU 64 OK 94 100 100 94 2.3-3.0 3.0=71, 3.0/3559=31...(15) HB3 GLU 69 + HG3 GLU 69 OK 80 83 100 97 2.3-3.0 3.0=70, 3780/1.8=57...(12) HB3 ARG 85 - HG2 GLU 64 far 0 97 0 - 5.1-10.5 HB2 GLU 64 - HB ILE 63 far 0 78 0 - 6.2-6.8 HB3 GLU 64 - HB ILE 63 far 0 78 0 - 6.3-7.2 HB2 ARG 85 - HG2 GLU 64 far 0 97 0 - 6.4-11.8 HB3 ARG 85 - HB ILE 63 far 0 73 0 - 8.8-11.5 HB2 ARG 81 - HG2 GLU 64 far 0 60 0 - 9.9-13.6 HG LEU 58 - HB ILE 63 far 0 77 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3561 from cnoeabs.peaks (1.93, 2.07, 35.98 ppm; 2.65 A): 3 out of 10 assignments used, quality = 1.00: * HB3 GLU 64 + HG2 GLU 64 OK 94 100 100 94 2.2-3.0 3.0=71, 3.0/3559=31...(15) HB2 GLU 64 + HG2 GLU 64 OK 94 100 100 94 2.3-3.0 3.0=71, 3.0/3559=31...(15) HB3 GLU 69 + HG3 GLU 69 OK 79 81 100 97 2.3-3.0 3.0=70, 3780/1.8=56...(12) HB3 ARG 85 - HG2 GLU 64 far 0 96 0 - 5.1-10.5 HB2 GLU 64 - HB ILE 63 far 0 78 0 - 6.2-6.8 HB3 GLU 64 - HB ILE 63 far 0 78 0 - 6.3-7.2 HB2 ARG 85 - HG2 GLU 64 far 0 96 0 - 6.4-11.8 HB3 ARG 85 - HB ILE 63 far 0 70 0 - 8.8-11.5 HB2 ARG 81 - HG2 GLU 64 far 0 65 0 - 9.9-13.6 HG LEU 58 - HB ILE 63 far 0 78 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (2.07, 2.07, 35.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 64 + HG2 GLU 64 OK 100 100 - 100 HB ILE 63 + HB ILE 63 OK 75 75 - 100 HG3 GLU 69 + HG3 GLU 69 OK 66 66 - 100 Peak 3563 from cnoeabs.peaks (2.24, 2.07, 35.98 ppm; 2.42 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 64 + HG2 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 56 + HB ILE 63 OK 34 74 95 49 2.5-4.0 ~7026=7, 3282/3.0=6...(13) HB2 PRO 68 - HG3 GLU 69 far 0 84 0 - 4.3-5.1 HG3 GLU 64 - HB ILE 63 far 0 78 0 - 5.7-7.9 HB2 PRO 70 - HG3 GLU 69 far 0 82 0 - 7.0-8.6 HG2 GLU 56 - HG2 GLU 64 far 0 98 0 - 8.3-10.9 HB2 PRO 68 - HB ILE 63 far 0 78 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3564 from cnoeabs.peaks (9.24, 2.24, 35.98 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.3-4.1 1078=94, 2.9/3545=70...(14) Violated in 7 structures by 0.03 A. Peak 3565 from cnoeabs.peaks (4.26, 2.24, 35.98 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.0-3.6 3545=90, 3559/1.8=68...(18) HA GLU 94 + HG2 GLU 94 OK 92 94 100 98 2.3-4.0 4.2=49, 2.9/4528=37...(20) HA ALA 89 - HG3 GLU 64 far 0 89 0 - 9.8-15.1 HB THR 19 - HG2 GLU 28 far 0 93 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3566 from cnoeabs.peaks (1.94, 2.24, 35.98 ppm; 2.56 A): 3 out of 13 assignments used, quality = 1.00: * HB2 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(15) HB3 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(15) HB3 GLU 94 + HG2 GLU 94 OK 78 89 100 88 2.3-3.0 3.0=62, 4529/1.8=30...(11) HB2 LYS 109 - HG2 GLU 94 far 0 99 0 - 5.1-8.8 HB3 ARG 85 - HG3 GLU 64 far 0 97 0 - 5.2-9.4 HB2 ARG 85 - HG3 GLU 64 far 0 97 0 - 5.6-10.8 HB3 PRO 30 - HG2 GLU 28 far 0 94 0 - 6.0-9.6 HB ILE 22 - HG3 GLU 28 far 0 60 0 - 6.0-9.6 HB3 PRO 30 - HG3 GLU 28 far 0 95 0 - 6.1-10.4 HB2 LEU 21 - HG2 GLU 28 far 0 93 0 - 7.0-11.2 HB ILE 22 - HG2 GLU 28 far 0 59 0 - 7.1-10.2 HB2 LEU 21 - HG3 GLU 28 far 0 94 0 - 7.3-10.8 HB2 ARG 81 - HG3 GLU 64 far 0 60 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (1.93, 2.24, 35.98 ppm; 2.56 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(15) HB2 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(15) HB3 GLU 94 + HG2 GLU 94 OK 75 85 100 88 2.3-3.0 3.0=62, 4529/1.8=29...(11) HB2 LYS 109 - HG2 GLU 94 far 0 99 0 - 5.1-8.8 HB3 ARG 85 - HG3 GLU 64 far 0 96 0 - 5.2-9.4 HB2 ARG 85 - HG3 GLU 64 far 0 96 0 - 5.6-10.8 HB3 PRO 30 - HG2 GLU 28 far 0 92 0 - 6.0-9.6 HB ILE 22 - HG3 GLU 28 far 0 65 0 - 6.0-9.6 HB3 PRO 30 - HG3 GLU 28 far 0 93 0 - 6.1-10.4 HB2 LEU 21 - HG2 GLU 28 far 0 95 0 - 7.0-11.2 HB ILE 22 - HG2 GLU 28 far 0 64 0 - 7.1-10.2 HB2 LEU 21 - HG3 GLU 28 far 0 96 0 - 7.3-10.8 HB2 ARG 81 - HG3 GLU 64 far 0 65 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (2.07, 2.24, 35.98 ppm; 2.44 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 64 + HG3 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HG3 GLU 64 far 0 99 0 - 5.7-7.9 HB3 ARG 81 - HG3 GLU 64 far 0 83 0 - 7.8-11.7 HG LEU 21 - HG2 GLU 28 far 0 93 0 - 9.0-13.4 HB2 LEU 114 - HG2 GLU 94 far 0 96 0 - 9.4-14.7 HG LEU 21 - HG3 GLU 28 far 0 94 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (2.24, 2.24, 35.98 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HG3 GLU 64 OK 100 100 - 100 HG2 GLU 94 + HG2 GLU 94 OK 99 99 - 100 HG3 GLU 28 + HG3 GLU 28 OK 98 98 - 100 HG2 GLU 28 + HG2 GLU 28 OK 96 96 - 100 Peak 3570 from cnoeabs.peaks (7.21, 4.29, 55.54 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + HA LYS 65 OK 100 100 100 100 2.8-2.9 3.0=100 QD TYR 67 - HA LYS 65 far 0 93 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (4.29, 4.29, 55.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HA LYS 65 OK 100 100 - 100 Peak 3572 from cnoeabs.peaks (1.54, 4.29, 55.54 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (1.54, 4.29, 55.54 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HB3 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (0.98, 4.29, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 3.4-4.2 4.0=69, 309/306=29...(30) * HG2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.2-4.2 4.0=69, 310/306=29...(30) Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (0.98, 4.29, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 3.4-4.2 4.0=69, 309/306=29...(30) HG2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.2-4.2 4.0=69, 310/306=29...(30) Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (1.44, 4.29, 55.54 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.0-5.0 3631=46, 1.8/3621=34...(31) HD3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.1-4.1 3621=46, 1.8/3621=34...(31) HB3 GLU 75 - HA LYS 65 far 0 99 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (1.44, 4.29, 55.54 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.0-5.0 3631=46, 1.8/3621=34...(31) * HD3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.1-4.1 3621=46, 1.8/3621=34...(31) HB3 GLU 75 - HA LYS 65 far 0 99 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (7.21, 1.54, 33.77 ppm; 3.62 A): 3 out of 4 assignments used, quality = 1.00: H LYS 65 + HB3 LYS 65 OK 98 100 100 98 2.6-3.8 4.0=72, 1082/1.8=43...(18) * H LYS 65 + HB2 LYS 65 OK 98 100 100 98 2.5-4.1 4.0=72, 1082/1.8=43...(18) QD TYR 67 + HB3 LYS 65 OK 28 93 40 75 4.5-7.1 4690/3.0=20, ~4700=15...(11) QD TYR 67 - HB2 LYS 65 far 5 93 5 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 3581 from cnoeabs.peaks (4.29, 1.54, 33.77 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HA LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 78 - HB3 LYS 65 far 5 98 5 - 4.4-9.3 HB2 SER 78 - HB2 LYS 65 far 0 98 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 * HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Peak 3583 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Reference assignment not found: HB3 LYS 65 - HB2 LYS 65 Peak 3584 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 * HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3585 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.2 3.8=89, 3577/3.0=27...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-3.7 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=89, 3576/3.0=27...(30) * HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.5-3.8 3.8=89, 3577/3.0=27...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 7.3-12.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3587 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.2 3.8=89, 3577/3.0=27...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-3.7 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.5-3.8 3.8=89, 3577/3.0=27...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 7.3-12.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (7.21, 1.54, 33.77 ppm; 3.62 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 65 + HB3 LYS 65 OK 98 100 100 98 2.6-3.8 4.0=72, 1082/1.8=43...(18) H LYS 65 + HB2 LYS 65 OK 98 100 100 98 2.5-4.1 4.0=72, 1082/1.8=43...(18) QD TYR 67 + HB3 LYS 65 OK 28 93 40 75 4.5-7.1 4690/3.0=20, ~4700=15...(11) QD TYR 67 - HB2 LYS 65 far 5 93 5 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (4.29, 1.54, 33.77 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HA LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 78 - HB3 LYS 65 far 5 98 5 - 4.4-9.3 HB2 SER 78 - HB2 LYS 65 far 0 98 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Reference assignment not found: HB2 LYS 65 - HB3 LYS 65 Peak 3593 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Peak 3594 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.2 3.8=89, 3577/3.0=27...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-3.7 3.8=89, 3576/3.0=27...(30) * HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.5-3.8 3.8=89, 3577/3.0=27...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 7.3-12.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3597 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.2 3.8=89, 3577/3.0=27...(29) * HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-3.7 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=89, 3576/3.0=27...(30) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.5-3.8 3.8=89, 3577/3.0=27...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 7.3-12.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (7.21, 0.98, 23.76 ppm; 4.51 A): 4 out of 4 assignments used, quality = 1.00: H LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.0-5.2 4.9=77, 1083/1.8=48...(21) * H LYS 65 + HG2 LYS 65 OK 100 100 100 100 4.0-5.0 4.9=77, 1083/1.8=46...(21) QD TYR 67 + HG3 LYS 65 OK 87 93 95 98 2.9-6.1 4690=37, 2.2/4700=37...(17) QD TYR 67 + HG2 LYS 65 OK 55 93 60 98 2.8-6.8 4690/1.8=39, ~4700=32...(17) Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (4.29, 0.98, 23.76 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-4.2 4.0=87, 3575/1.8=41...(30) HA LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.4-4.2 4.0=87, 3575/1.8=41...(30) HB2 SER 78 - HG3 LYS 65 poor 16 98 45 37 3.8-8.3 4683/4700=21...(4) HB2 SER 78 - HG2 LYS 65 poor 9 98 30 31 4.3-9.2 4683/4700=18...(4) Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 * HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 * HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Peak 3605 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Reference assignment not found: HG3 LYS 65 - HG2 LYS 65 Peak 3606 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 6.7-11.9 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 6.9-13.3 HB2 LEU 51 - HG3 LYS 65 far 0 76 0 - 9.4-14.9 QB ALA 98 - HG3 LYS 65 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 6.7-11.9 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 6.9-13.3 HB2 LEU 51 - HG3 LYS 65 far 0 76 0 - 9.4-14.9 QB ALA 98 - HG3 LYS 65 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (2.56, 0.98, 23.76 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=100 * HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.1-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (2.70, 0.98, 23.76 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3610 from cnoeabs.peaks (7.21, 0.98, 23.76 ppm; 4.51 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.0-5.2 4.9=77, 1083/1.8=48...(21) H LYS 65 + HG2 LYS 65 OK 100 100 100 100 4.0-5.0 4.9=77, 1083/1.8=46...(21) QD TYR 67 + HG3 LYS 65 OK 87 93 95 98 2.9-6.1 4690=37, 2.2/4700=37...(17) QD TYR 67 + HG2 LYS 65 OK 55 93 60 98 2.8-6.8 4690/1.8=39, ~4700=32...(17) Violated in 0 structures by 0.00 A. Peak 3611 from cnoeabs.peaks (4.29, 0.98, 23.76 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-4.2 4.0=87, 3575/1.8=41...(30) * HA LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.4-4.2 4.0=87, 3575/1.8=41...(30) HB2 SER 78 - HG3 LYS 65 poor 16 98 45 37 3.8-8.3 4683/4700=21...(4) HB2 SER 78 - HG2 LYS 65 poor 9 98 30 31 4.3-9.2 4683/4700=18...(4) Violated in 0 structures by 0.00 A. Peak 3612 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3614 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Reference assignment not found: HG2 LYS 65 - HG3 LYS 65 Peak 3615 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Peak 3616 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 6.7-11.9 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 6.9-13.3 HB2 LEU 51 - HG3 LYS 65 far 0 76 0 - 9.4-14.9 QB ALA 98 - HG3 LYS 65 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3617 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 * HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 6.7-11.9 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 6.9-13.3 HB2 LEU 51 - HG3 LYS 65 far 0 76 0 - 9.4-14.9 QB ALA 98 - HG3 LYS 65 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (2.56, 0.98, 23.76 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.1-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (2.70, 0.98, 23.76 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.2 3.8=100 * HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3620 from cnoeabs.peaks (7.21, 1.44, 28.56 ppm; 4.40 A): 4 out of 4 assignments used, quality = 1.00: H LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-5.8 1085=51, 1084/2.9=39...(18) * H LYS 65 + HD2 LYS 65 OK 95 100 95 100 2.6-6.1 5.5=50, 1085/1.8=40...(18) QD TYR 67 + HD3 LYS 65 OK 93 93 100 100 2.7-5.8 ~4695=41, ~4696=41...(24) QD TYR 67 + HD2 LYS 65 OK 88 93 95 100 2.3-6.0 ~4695=41, ~4696=41...(24) Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (4.29, 1.44, 28.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.0-5.0 3576=48, 3576/1.8=36...(31) HA LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.1 3576=48, 3576/1.8=36...(31) HB2 SER 78 - HD2 LYS 65 poor 12 98 40 30 3.0-8.3 4683/8685=16...(4) HB2 SER 78 - HD3 LYS 65 poor 7 98 25 30 4.3-9.5 4683/4699=16...(4) Violated in 1 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.4-3.7 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.2-4.2 3.8=66, 3.0/3576=22...(29) HB3 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=66, 3.0/3577=22...(30) * HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 3.5-3.8 3.8=66, 3.0/3576=22...(29) Violated in 0 structures by 0.00 A. Peak 3623 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.4-3.7 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.2-4.2 3.8=66, 3.0/3576=22...(29) * HB3 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 3.5-3.8 3.8=66, 3.0/3576=22...(29) Violated in 0 structures by 0.00 A. Peak 3624 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3625 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 * HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Peak 3627 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Reference assignment not found: HD3 LYS 65 - HD2 LYS 65 Peak 3628 from cnoeabs.peaks (2.56, 1.44, 28.56 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (2.70, 1.44, 28.56 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (7.21, 1.44, 28.56 ppm; 4.40 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-5.8 1085=51, 1084/2.9=39...(18) H LYS 65 + HD2 LYS 65 OK 95 100 95 100 2.6-6.1 5.5=50, 1085/1.8=40...(18) QD TYR 67 + HD3 LYS 65 OK 93 93 100 100 2.7-5.8 ~4695=41, ~4696=41...(24) QD TYR 67 + HD2 LYS 65 OK 88 93 95 100 2.3-6.0 ~4695=41, ~4696=41...(24) Violated in 0 structures by 0.00 A. Peak 3631 from cnoeabs.peaks (4.29, 1.44, 28.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.0-5.0 3576=48, 3576/1.8=36...(31) * HA LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.1 3576=48, 3576/1.8=36...(31) HB2 SER 78 - HD2 LYS 65 poor 12 98 40 30 3.0-8.3 4683/8685=16...(4) HB2 SER 78 - HD3 LYS 65 poor 7 98 25 30 4.3-9.5 4683/4699=16...(4) Violated in 1 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.4-3.7 3.8=66, 3.0/3577=22...(30) * HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.2-4.2 3.8=66, 3.0/3576=22...(29) HB3 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 3.5-3.8 3.8=66, 3.0/3576=22...(29) Violated in 0 structures by 0.00 A. Peak 3633 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.4-3.7 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.2-4.2 3.8=66, 3.0/3576=22...(29) HB3 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=66, 3.0/3577=22...(30) HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 3.5-3.8 3.8=66, 3.0/3576=22...(29) Violated in 0 structures by 0.00 A. Peak 3634 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3635 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 * HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Reference assignment not found: HD2 LYS 65 - HD3 LYS 65 Peak 3637 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Peak 3638 from cnoeabs.peaks (2.56, 1.44, 28.56 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (2.70, 1.44, 28.56 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (1.54, 2.56, 41.75 ppm; 4.08 A): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-5.3 5.0=55, 3.0/3644=33...(25) * HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.7-5.5 5.0=55, 3.0/3645=33...(24) HD3 LYS 46 + HE3 LYS 46 OK 57 57 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3643 from cnoeabs.peaks (1.54, 2.56, 41.75 ppm; 4.08 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-5.3 5.0=55, 3.0/3644=33...(25) HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.7-5.5 5.0=55, 3.0/3645=33...(24) HD3 LYS 46 + HE3 LYS 46 OK 57 57 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from cnoeabs.peaks (0.98, 2.56, 41.75 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=98, 3654/1.8=38...(21) * HG2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.1-3.9 3.8=98, 3654/1.8=38...(21) QD1 LEU 101 - HE3 LYS 46 far 0 68 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (0.98, 2.56, 41.75 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=98, 3654/1.8=38...(21) HG2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.1-3.9 3.8=98, 3654/1.8=38...(21) QD1 LEU 101 - HE3 LYS 46 far 0 68 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (1.44, 2.56, 41.75 ppm; 3.15 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 46 + HE3 LYS 46 OK 58 58 100 100 2.5-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 99 0 - 6.0-9.8 HB3 LEU 101 - HE3 LYS 46 far 0 69 0 - 7.7-10.2 QB ALA 98 - HE3 LYS 46 far 0 51 0 - 7.9-9.7 HB3 LEU 45 - HE3 LYS 46 far 0 67 0 - 8.6-10.2 QB ALA 98 - HE2 LYS 65 far 0 83 0 - 8.9-15.0 HB3 GLU 75 - HE3 LYS 46 far 0 67 0 - 9.3-14.2 HB2 LEU 51 - HE2 LYS 65 far 0 76 0 - 9.5-15.6 HB2 LEU 51 - HE3 LYS 46 far 0 45 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (1.44, 2.56, 41.75 ppm; 3.15 A): 3 out of 11 assignments used, quality = 1.00: HD2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 46 + HE3 LYS 46 OK 58 58 100 100 2.5-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 99 0 - 6.0-9.8 HB3 LEU 101 - HE3 LYS 46 far 0 69 0 - 7.7-10.2 QB ALA 98 - HE3 LYS 46 far 0 51 0 - 7.9-9.7 HB3 LEU 45 - HE3 LYS 46 far 0 67 0 - 8.6-10.2 QB ALA 98 - HE2 LYS 65 far 0 83 0 - 8.9-15.0 HB3 GLU 75 - HE3 LYS 46 far 0 67 0 - 9.3-14.2 HB2 LEU 51 - HE2 LYS 65 far 0 76 0 - 9.5-15.6 HB2 LEU 51 - HE3 LYS 46 far 0 45 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (2.56, 2.56, 41.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 46 + HE3 LYS 46 OK 44 44 - 100 Peak 3649 from cnoeabs.peaks (2.70, 2.56, 41.75 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 99 - HE3 LYS 46 far 0 47 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 3652 from cnoeabs.peaks (1.54, 2.70, 41.75 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.0-5.5 5.0=77, 3.0/3654=40...(24) HB3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.3-5.2 5.0=77, 3.0/3655=40...(25) Violated in 0 structures by 0.00 A. Peak 3653 from cnoeabs.peaks (1.54, 2.70, 41.75 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.0-5.5 5.0=77, 3.0/3654=40...(24) * HB3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.3-5.2 5.0=77, 3.0/3655=40...(25) Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (0.98, 2.70, 41.75 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=93, 3644/1.8=36...(21) * HG2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.0-4.2 3.8=93, 3645/1.8=36...(21) Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (0.98, 2.70, 41.75 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=93, 3644/1.8=36...(21) HG2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.0-4.2 3.8=93, 3645/1.8=36...(21) Violated in 0 structures by 0.00 A. Peak 3656 from cnoeabs.peaks (1.44, 2.70, 41.75 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HE3 LYS 65 far 0 99 0 - 6.0-10.3 QB ALA 98 - HE3 LYS 65 far 0 83 0 - 8.3-15.1 HB2 LEU 51 - HE3 LYS 65 far 0 76 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (1.44, 2.70, 41.75 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HE3 LYS 65 far 0 99 0 - 6.0-10.3 QB ALA 98 - HE3 LYS 65 far 0 83 0 - 8.3-15.1 HB2 LEU 51 - HE3 LYS 65 far 0 76 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (2.56, 2.70, 41.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3659 from cnoeabs.peaks (2.70, 2.70, 41.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 Peak 3660 from cnoeabs.peaks (7.96, 4.21, 59.63 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HA VAL 66 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (4.21, 4.21, 59.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + HA VAL 66 OK 100 100 - 100 Peak 3662 from cnoeabs.peaks (1.75, 4.21, 59.63 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 66 + HA VAL 66 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 GLU 75 - HA VAL 66 far 0 63 0 - 6.6-10.7 HB2 ARG 53 - HA VAL 66 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3663 from cnoeabs.peaks (0.70, 4.21, 59.63 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 66 + HA VAL 66 OK 100 100 100 100 2.8-3.1 3.2=100 HG3 GLU 75 - HA VAL 66 far 0 99 0 - 7.6-10.9 QD1 LEU 77 - HA VAL 66 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3664 from cnoeabs.peaks (0.77, 4.21, 59.63 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 66 + HA VAL 66 OK 100 100 100 100 1.9-2.2 3.2=100 QG2 ILE 63 + HA VAL 66 OK 90 96 100 94 3.4-4.2 7138/3.0=47, 7123/3.0=34...(17) QD1 LEU 84 - HA VAL 66 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (7.96, 1.75, 35.64 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HB VAL 66 OK 100 100 100 100 2.5-3.1 1091=100, 1092/2.1=76...(6) Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (4.21, 1.75, 35.64 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 66 + HB VAL 66 OK 100 100 100 100 2.7-2.9 3.0=100 HA CYS 52 - HB VAL 66 far 0 99 0 - 5.5-6.9 HA PRO 68 - HB VAL 66 far 0 63 0 - 6.3-7.1 HA3 GLY 61 - HB VAL 66 far 0 81 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (1.75, 1.75, 35.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 66 + HB VAL 66 OK 100 100 - 100 Peak 3668 from cnoeabs.peaks (0.70, 1.75, 35.64 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (0.77, 1.75, 35.64 ppm; 3.08 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 63 + HB VAL 66 OK 87 96 100 91 2.4-3.5 7138=53, 3674/2.1=29...(12) Violated in 0 structures by 0.00 A. Peak 3670 from cnoeabs.peaks (7.96, 0.70, 19.30 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.6-3.5 1092=100, 1091/2.1=66...(8) Violated in 4 structures by 0.02 A. Peak 3671 from cnoeabs.peaks (4.21, 0.70, 19.30 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.8-3.1 3.2=100 HA PRO 68 + QG1 VAL 66 OK 59 63 100 94 3.3-4.0 2.3/7181=40, 7223=33...(11) HA CYS 52 - QG1 VAL 66 far 0 99 0 - 5.1-6.7 HA VAL 26 - QG1 VAL 66 far 0 99 0 - 7.5-9.6 HA3 GLY 61 - QG1 VAL 66 far 0 81 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (1.75, 0.70, 19.30 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 53 - QG1 VAL 66 far 0 99 0 - 5.8-7.4 HB2 GLU 75 - QG1 VAL 66 far 0 63 0 - 6.3-9.8 HG2 ARG 71 - QG1 VAL 66 far 0 100 0 - 9.6-11.9 HG3 ARG 71 - QG1 VAL 66 far 0 98 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (0.70, 0.70, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 66 + QG1 VAL 66 OK 100 100 - 100 Peak 3674 from cnoeabs.peaks (0.77, 0.70, 19.30 ppm; 2.71 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 ILE 63 + QG1 VAL 66 OK 69 96 90 80 3.4-4.6 7138/2.1=34...(14) QD1 LEU 84 - QG1 VAL 66 far 0 71 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (7.96, 0.77, 21.33 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 66 + QG2 VAL 66 OK 99 100 100 99 3.7-4.0 1092/2.1=74, 1091/2.1=73...(9) HE ARG 85 - QG2 VAL 66 far 0 83 0 - 8.4-13.1 Violated in 20 structures by 0.27 A. Peak 3676 from cnoeabs.peaks (4.21, 0.77, 21.33 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 66 + QG2 VAL 66 OK 100 100 100 100 1.9-2.2 3.2=100 HA CYS 52 + QG2 VAL 66 OK 94 99 100 95 3.8-4.2 3.0/7191=43, 3.0/7189=41...(16) HA PRO 68 - QG2 VAL 66 far 3 63 5 - 4.7-5.6 HA VAL 26 - QG2 VAL 66 far 0 99 0 - 7.6-9.8 HA3 GLY 61 - QG2 VAL 66 far 0 81 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3677 from cnoeabs.peaks (1.75, 0.77, 21.33 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 53 - QG2 VAL 66 far 0 99 0 - 4.9-7.3 HB2 GLU 75 - QG2 VAL 66 far 0 63 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 3678 from cnoeabs.peaks (0.70, 0.77, 21.33 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 54 - QG2 VAL 66 far 0 97 0 - 7.8-8.5 HG3 GLU 75 - QG2 VAL 66 far 0 99 0 - 7.8-10.5 QD1 LEU 77 - QG2 VAL 66 far 0 99 0 - 8.5-10.4 QD1 LEU 114 - QG2 VAL 66 far 0 63 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3679 from cnoeabs.peaks (0.77, 0.77, 21.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 66 + QG2 VAL 66 OK 100 100 - 100 Peak 3680 from cnoeabs.peaks (9.60, 4.82, 55.33 ppm; 5.98 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HA TYR 67 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.82, 4.82, 55.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TYR 67 + HA TYR 67 OK 100 100 - 100 HA PHE 96 + HA PHE 96 OK 62 62 - 100 Peak 3682 from cnoeabs.peaks (2.84, 4.82, 55.33 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 TYR 67 + HA TYR 67 OK 100 100 100 100 2.4-2.7 3.0=100 * HB2 TYR 67 + HA TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASN 79 - HA TYR 67 far 0 100 0 - 6.5-8.0 HG CYS 52 - HA TYR 67 far 0 95 0 - 6.9-9.2 HB2 ASN 99 - HA PHE 96 far 0 71 0 - 8.1-9.0 HB2 CYS 76 - HA TYR 67 far 0 83 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3683 from cnoeabs.peaks (2.84, 4.82, 55.33 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TYR 67 + HA TYR 67 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 TYR 67 + HA TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASN 79 - HA TYR 67 far 0 100 0 - 6.5-8.0 HG CYS 52 - HA TYR 67 far 0 95 0 - 6.9-9.2 HB2 ASN 99 - HA PHE 96 far 0 71 0 - 8.1-9.0 HB2 CYS 76 - HA TYR 67 far 0 83 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (7.20, 4.82, 55.33 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 67 + HA TYR 67 OK 100 100 100 100 1.9-3.2 3.7=100 HE ARG 81 - HA PHE 96 far 0 51 0 - 5.9-13.3 H LYS 65 - HA TYR 67 far 0 97 0 - 8.2-8.7 QD PHE 107 - HA PHE 96 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (9.60, 2.84, 37.85 ppm; 4.44 A): 3 out of 3 assignments used, quality = 1.00: * H TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.9 3.8=100 H TYR 67 + HB3 TYR 67 OK 100 100 100 100 3.6-3.9 3.8=100 H TYR 67 + HB2 ASN 79 OK 94 100 100 94 3.7-5.4 7207/3.5=63, 7206/3.5=55...(8) Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (4.82, 2.84, 37.85 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.4-2.7 3.0=100 * HA TYR 67 + HB2 TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 67 - HB2 ASN 79 far 0 100 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 * HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Peak 3689 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Reference assignment not found: HB3 TYR 67 - HB2 TYR 67 Peak 3691 from cnoeabs.peaks (7.20, 2.84, 37.85 ppm; 3.66 A): 2 out of 11 assignments used, quality = 1.00: * QD TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD TYR 67 - HB2 ASN 79 far 10 100 10 - 5.1-6.5 H LYS 65 - HB2 ASN 79 far 0 96 0 - 7.6-9.9 QD TYR 102 - HB2 ASN 79 far 0 82 0 - 7.6-9.8 HE ARG 81 - HB2 ASN 79 far 0 79 0 - 8.2-12.5 H LYS 65 - HB2 TYR 67 far 0 97 0 - 8.2-9.8 HE ARG 81 - HB2 TYR 67 far 0 81 0 - 9.4-15.4 H LYS 65 - HB3 TYR 67 far 0 97 0 - 9.5-10.3 QD TYR 102 - HB2 TYR 67 far 0 83 0 - 9.7-10.5 QD TYR 102 - HB3 TYR 67 far 0 83 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3692 from cnoeabs.peaks (9.60, 2.84, 37.85 ppm; 4.44 A): 3 out of 3 assignments used, quality = 1.00: H TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.9 3.8=100 * H TYR 67 + HB3 TYR 67 OK 100 100 100 100 3.6-3.9 3.8=100 H TYR 67 + HB2 ASN 79 OK 94 100 100 94 3.7-5.4 7207/3.5=63, 7206/3.5=55...(8) Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (4.82, 2.84, 37.85 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.4-2.7 3.0=100 HA TYR 67 + HB2 TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 67 - HB2 ASN 79 far 0 100 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Reference assignment not found: HB2 TYR 67 - HB3 TYR 67 Peak 3695 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Peak 3697 from cnoeabs.peaks (7.20, 2.84, 37.85 ppm; 3.66 A): 2 out of 11 assignments used, quality = 1.00: QD TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 * QD TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD TYR 67 - HB2 ASN 79 far 10 100 10 - 5.1-6.5 H LYS 65 - HB2 ASN 79 far 0 96 0 - 7.6-9.9 QD TYR 102 - HB2 ASN 79 far 0 82 0 - 7.6-9.8 HE ARG 81 - HB2 ASN 79 far 0 79 0 - 8.2-12.5 H LYS 65 - HB2 TYR 67 far 0 97 0 - 8.2-9.8 HE ARG 81 - HB2 TYR 67 far 0 81 0 - 9.4-15.4 H LYS 65 - HB3 TYR 67 far 0 97 0 - 9.5-10.3 QD TYR 102 - HB2 TYR 67 far 0 83 0 - 9.7-10.5 QD TYR 102 - HB3 TYR 67 far 0 83 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (2.84, 6.79, 117.82 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.99: * HB2 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 HB3 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 HB2 ASN 79 - QE TYR 67 far 0 87 0 - 6.4-8.3 HG CYS 52 - QE TYR 67 far 0 79 0 - 6.8-10.3 HB2 CYS 76 - QE TYR 67 far 0 67 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (2.84, 6.79, 117.82 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.99: HB2 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 * HB3 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 HB2 ASN 79 - QE TYR 67 far 0 87 0 - 6.4-8.3 HG CYS 52 - QE TYR 67 far 0 79 0 - 6.8-10.3 HB2 CYS 76 - QE TYR 67 far 0 67 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3702 from cnoeabs.peaks (6.79, 6.79, 117.82 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * QE TYR 67 + QE TYR 67 OK 88 88 - 100 Peak 3703 from cnoeabs.peaks (7.20, 6.79, 117.82 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.88: * QD TYR 67 + QE TYR 67 OK 88 88 100 100 2.2-2.2 2.2=100 H LYS 65 - QE TYR 67 far 0 82 0 - 6.0-7.5 HE ARG 81 - QE TYR 67 far 0 65 0 - 7.5-12.5 QD TYR 102 - QE TYR 67 far 0 67 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3704 from cnoeabs.peaks (9.60, 7.20, 133.87 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-3.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 3705 from cnoeabs.peaks (4.82, 7.20, 133.87 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 67 + QD TYR 67 OK 100 100 100 100 1.9-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (2.84, 7.20, 133.87 ppm; 4.32 A): 3 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 + QD TYR 67 OK 51 99 55 93 5.1-6.5 3.9/7378=47, 3.5/4816=34...(18) HG CYS 52 - QD TYR 67 far 5 93 5 - 5.1-8.4 HB2 CYS 76 - QD TYR 67 far 0 81 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 3707 from cnoeabs.peaks (2.84, 7.20, 133.87 ppm; 4.32 A): 3 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 * HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 + QD TYR 67 OK 51 99 55 93 5.1-6.5 3.9/7378=47, 3.5/4816=34...(18) HG CYS 52 - QD TYR 67 far 5 93 5 - 5.1-8.4 HB2 CYS 76 - QD TYR 67 far 0 81 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (6.79, 7.20, 133.87 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QD TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (7.20, 7.20, 133.87 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 67 + QD TYR 67 OK 99 99 - 100 Peak 3710 from cnoeabs.peaks (4.18, 3.91, 51.16 ppm; 4.12 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HA VAL 66 + HD2 PRO 68 OK 62 63 100 99 4.6-5.4 ~7179=33, ~7233=33...(21) HA VAL 66 - HD3 PRO 68 poor 16 63 25 - 5.5-6.1 HA SER 78 - HD3 PRO 68 far 0 85 0 - 9.6-12.2 HA SER 78 - HD2 PRO 68 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3711 from cnoeabs.peaks (2.23, 3.91, 51.16 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 70 - HD3 PRO 68 far 0 97 0 - 5.3-7.6 HB2 PRO 70 - HD2 PRO 68 far 0 97 0 - 6.5-8.5 HG2 GLU 56 - HD2 PRO 68 far 0 96 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.98, 3.91, 51.16 ppm; 3.13 A): 4 out of 5 assignments used, quality = 1.00: * HB3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 71 - HD3 PRO 68 far 0 98 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (1.98, 3.91, 51.16 ppm; 3.13 A): 4 out of 5 assignments used, quality = 1.00: * HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 ARG 71 - HD3 PRO 68 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (1.87, 3.91, 51.16 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3715 from cnoeabs.peaks (3.91, 3.91, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 Peak 3716 from cnoeabs.peaks (3.92, 3.91, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Reference assignment not found: HD3 PRO 68 - HD2 PRO 68 Peak 3717 from cnoeabs.peaks (4.18, 3.92, 51.16 ppm; 4.12 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 66 + HD2 PRO 68 OK 62 63 100 99 4.6-5.4 ~7179=33, ~7233=33...(21) HA VAL 66 - HD3 PRO 68 poor 16 63 25 - 5.5-6.1 HA SER 78 - HD3 PRO 68 far 0 85 0 - 9.6-12.2 HA SER 78 - HD2 PRO 68 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (2.23, 3.92, 51.16 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 70 - HD3 PRO 68 far 0 97 0 - 5.3-7.6 HB2 PRO 70 - HD2 PRO 68 far 0 97 0 - 6.5-8.5 HG2 GLU 56 - HD2 PRO 68 far 0 95 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (1.98, 3.92, 51.16 ppm; 3.13 A): 4 out of 5 assignments used, quality = 1.00: * HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ARG 71 - HD3 PRO 68 far 0 98 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3720 from cnoeabs.peaks (1.98, 3.92, 51.16 ppm; 3.13 A): 4 out of 5 assignments used, quality = 1.00: * HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 ARG 71 - HD3 PRO 68 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3721 from cnoeabs.peaks (1.87, 3.92, 51.16 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (3.91, 3.92, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Reference assignment not found: HD2 PRO 68 - HD3 PRO 68 Peak 3723 from cnoeabs.peaks (3.92, 3.92, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Peak 3724 from cnoeabs.peaks (4.18, 4.18, 63.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 68 + HA PRO 68 OK 100 100 - 100 Peak 3725 from cnoeabs.peaks (2.23, 4.18, 63.94 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + HA PRO 68 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 70 - HA PRO 68 far 0 97 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 3726 from cnoeabs.peaks (1.98, 4.18, 63.94 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 68 + HA PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 68 + HA PRO 68 OK 90 100 100 90 3.9-4.0 3.8=59, 1.8/3752=38...(6) Violated in 0 structures by 0.00 A. Peak 3727 from cnoeabs.peaks (1.98, 4.18, 63.94 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 68 + HA PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 68 + HA PRO 68 OK 90 100 100 90 3.9-4.0 3.8=59, 1.8/3752=38...(6) Violated in 0 structures by 0.00 A. Peak 3728 from cnoeabs.peaks (1.87, 4.18, 63.94 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HA PRO 68 OK 100 100 100 100 3.9-4.0 3.8=100 HB VAL 50 - HA PRO 68 far 0 92 0 - 8.5-10.7 Violated in 12 structures by 0.06 A. Peak 3729 from cnoeabs.peaks (3.91, 4.18, 63.94 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HA PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 68 + HA PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 ASN 79 - HA PRO 68 far 0 60 0 - 6.7-9.0 HA ARG 53 - HA PRO 68 far 0 71 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 3730 from cnoeabs.peaks (3.92, 4.18, 63.94 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HA PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HD2 PRO 68 + HA PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA ARG 53 - HA PRO 68 far 0 65 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (4.18, 2.23, 32.13 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-2.3 2.3=100 HA VAL 66 - HB2 PRO 68 far 0 63 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 3732 from cnoeabs.peaks (2.23, 2.23, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 68 + HB2 PRO 68 OK 100 100 - 100 Peak 3733 from cnoeabs.peaks (1.98, 2.23, 32.13 ppm; 2.50 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (1.98, 2.23, 32.13 ppm; 2.50 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3735 from cnoeabs.peaks (1.87, 2.23, 32.13 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 50 - HB2 PRO 68 far 0 92 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3736 from cnoeabs.peaks (3.91, 2.23, 32.13 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HA ARG 53 - HB2 PRO 68 far 0 71 0 - 7.9-10.4 HB3 ASN 79 - HB2 PRO 68 far 0 60 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (3.92, 2.23, 32.13 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 53 - HB2 PRO 68 far 0 65 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (4.18, 1.98, 32.13 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + HB3 PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 66 - HB3 PRO 68 far 0 63 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 3739 from cnoeabs.peaks (2.23, 1.98, 32.13 ppm; 2.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 70 - HB3 PRO 68 far 0 97 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 3740 from cnoeabs.peaks (1.98, 1.98, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 68 + HB3 PRO 68 OK 100 100 - 100 Peak 3741 from cnoeabs.peaks (1.98, 1.98, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 PRO 68 + HB3 PRO 68 OK 100 100 - 100 Reference assignment not found: HG2 PRO 68 - HB3 PRO 68 Peak 3742 from cnoeabs.peaks (1.87, 1.98, 32.13 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3743 from cnoeabs.peaks (3.91, 1.98, 32.13 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HA ARG 53 - HB3 PRO 68 far 0 71 0 - 9.4-11.9 HB3 ASN 79 - HB3 PRO 68 far 0 60 0 - 9.4-11.5 Violated in 20 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (3.92, 1.98, 32.13 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HD2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HA ARG 53 - HB3 PRO 68 far 0 65 0 - 9.4-11.9 Violated in 20 structures by 0.00 A. Peak 3745 from cnoeabs.peaks (4.18, 1.98, 27.06 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 68 + HG2 PRO 68 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLU 56 + HG2 PRO 60 OK 30 76 50 79 5.1-6.0 7024/3.8=44, 3266/2.3=29...(7) HA3 GLY 61 - HG2 PRO 60 poor 17 91 65 28 4.5-6.1 ~280=18, ~282=12 HA VAL 66 - HG2 PRO 68 far 0 63 0 - 6.8-8.1 HA LEU 126 - HG2 PRO 60 far 0 68 0 - 7.8-18.4 HA SER 13 - HG LEU 114 far 0 35 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3746 from cnoeabs.peaks (2.23, 1.98, 27.06 ppm; 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 117 - HG LEU 114 far 0 71 0 - 5.6-6.2 HG2 GLU 56 - HG2 PRO 60 far 0 86 0 - 5.8-8.4 HB2 PRO 70 - HG2 PRO 68 far 0 97 0 - 6.6-9.6 HG2 GLU 38 - HG LEU 114 far 0 69 0 - 7.4-10.9 HG2 GLU 94 - HG LEU 114 far 0 69 0 - 8.3-13.7 HG3 GLU 38 - HG LEU 114 far 0 68 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (1.98, 1.98, 27.06 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 68 + HG2 PRO 68 OK 100 100 - 100 HG2 PRO 60 + HG2 PRO 60 OK 88 88 - 100 HG LEU 114 + HG LEU 114 OK 70 70 - 100 Reference assignment not found: HB3 PRO 68 - HG2 PRO 68 Peak 3748 from cnoeabs.peaks (1.98, 1.98, 27.06 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 68 + HG2 PRO 68 OK 100 100 - 100 HG2 PRO 60 + HG2 PRO 60 OK 84 84 - 100 HG LEU 114 + HG LEU 114 OK 71 71 - 100 Peak 3749 from cnoeabs.peaks (1.87, 1.98, 27.06 ppm; 2.52 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 - HG2 PRO 60 far 0 83 0 - 7.5-8.5 HB2 LEU 58 - HG2 PRO 60 far 0 93 0 - 7.8-8.5 HB3 LYS 109 - HG LEU 114 far 0 70 0 - 8.0-8.7 HB VAL 50 - HG LEU 114 far 0 59 0 - 8.6-10.6 HG LEU 84 - HG LEU 114 far 0 55 0 - 9.1-10.7 HB2 LYS 119 - HG LEU 114 far 0 59 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3750 from cnoeabs.peaks (3.91, 1.98, 27.06 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 SER 112 - HG LEU 114 far 0 48 0 - 5.9-7.4 HB2 SER 112 - HG LEU 114 far 0 52 0 - 6.3-7.8 HB THR 62 - HG2 PRO 60 far 0 93 0 - 6.7-7.8 HA ARG 53 - HG2 PRO 60 far 0 61 0 - 9.4-10.9 HB3 ASN 79 - HG2 PRO 68 far 0 60 0 - 9.7-11.3 HB THR 95 - HG LEU 114 far 0 46 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (3.92, 1.98, 27.06 ppm; 3.21 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 SER 112 - HG LEU 114 far 0 44 0 - 5.9-7.4 HB2 SER 112 - HG LEU 114 far 0 48 0 - 6.3-7.8 HB THR 62 - HG2 PRO 60 far 0 93 0 - 6.7-7.8 HA ARG 53 - HG2 PRO 60 far 0 56 0 - 9.4-10.9 HB THR 95 - HG LEU 114 far 0 43 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (4.18, 1.87, 27.06 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.99: * HA PRO 68 + HG3 PRO 68 OK 97 100 100 97 3.9-4.0 3.8=76, 320/324=50...(6) HA GLU 56 + HG LEU 55 OK 62 75 100 82 3.0-4.4 2.9/254=41, ~252=20...(11) HA3 GLY 61 - HG LEU 55 far 0 90 0 - 7.3-9.1 HA VAL 66 - HG3 PRO 68 far 0 63 0 - 7.4-7.8 HA VAL 66 - HG LEU 55 far 0 53 0 - 9.5-11.8 Violated in 8 structures by 0.03 A. Peak 3753 from cnoeabs.peaks (2.23, 1.87, 27.06 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 56 + HG LEU 55 OK 20 85 50 47 4.0-5.8 1035/254=24, 4.0/3752=13...(5) HB2 PRO 70 - HG3 PRO 68 far 0 97 0 - 6.8-9.4 HB3 LEU 117 - HG LEU 55 far 0 92 0 - 7.4-10.0 HG3 GLU 64 - HG LEU 55 far 0 92 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 3754 from cnoeabs.peaks (1.98, 1.87, 27.06 ppm; 2.43 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 + HG LEU 55 OK 60 75 100 80 2.5-3.0 3.0=54, 3.0/3223=21...(9) HG2 PRO 60 - HG LEU 55 far 0 87 0 - 7.5-8.5 HB2 ARG 71 - HG3 PRO 68 far 0 98 0 - 9.9-13.1 HB ILE 124 - HG LEU 55 far 0 92 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3755 from cnoeabs.peaks (1.98, 1.87, 27.06 ppm; 2.43 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LEU 55 + HG LEU 55 OK 55 69 100 79 2.5-3.0 3.0=54, 3.0/3223=21...(9) HG2 PRO 60 - HG LEU 55 far 0 83 0 - 7.5-8.5 HB2 ARG 71 - HG3 PRO 68 far 0 99 0 - 9.9-13.1 HB ILE 124 - HG LEU 55 far 0 92 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (1.87, 1.87, 27.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HG3 PRO 68 OK 100 100 - 100 HG LEU 55 + HG LEU 55 OK 82 82 - 100 Peak 3757 from cnoeabs.peaks (3.91, 1.87, 27.06 ppm; 3.12 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB THR 62 + HG LEU 55 OK 80 92 100 87 2.9-4.3 2.1/7114=38, 7106=28...(12) HA ARG 53 - HG LEU 55 far 0 60 0 - 6.2-7.7 HA ARG 85 - HG LEU 55 far 0 73 0 - 9.1-10.6 HB3 ASN 79 - HG LEU 55 far 0 50 0 - 9.3-12.9 HA ARG 53 - HG3 PRO 68 far 0 71 0 - 9.6-12.3 HB3 ASN 79 - HG3 PRO 68 far 0 60 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3758 from cnoeabs.peaks (3.92, 1.87, 27.06 ppm; 3.12 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB THR 62 + HG LEU 55 OK 80 92 100 87 2.9-4.3 2.1/7114=38, 7106=28...(12) HA ARG 53 - HG LEU 55 far 0 55 0 - 6.2-7.7 HA ARG 85 - HG LEU 55 far 0 77 0 - 9.1-10.6 HA ARG 53 - HG3 PRO 68 far 0 65 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (8.26, 4.58, 53.03 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HA GLU 69 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 49 + HA ASP 47 OK 64 91 100 71 3.5-4.2 1457/3.6=44, 6894/3.0=33 H VAL 49 - HA GLU 69 far 0 97 0 - 7.3-8.7 H GLU 69 - HA ASP 47 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (4.58, 4.58, 53.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HA GLU 69 OK 100 100 - 100 HA ASP 47 + HA ASP 47 OK 97 97 - 100 Peak 3761 from cnoeabs.peaks (1.83, 4.58, 53.03 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 69 + HA GLU 69 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 GLU 75 - HA ASP 47 far 0 76 0 - 7.2-10.9 HG2 GLU 75 - HA GLU 69 far 0 83 0 - 7.7-9.9 HG3 GLU 73 - HA ASP 47 far 0 95 0 - 8.0-11.6 HG3 ARG 53 - HA GLU 69 far 0 99 0 - 8.9-12.6 HG3 ARG 53 - HA ASP 47 far 0 95 0 - 9.1-12.9 HG2 GLU 73 - HA ASP 47 far 0 96 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (1.94, 4.58, 53.03 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 69 + HA GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 80 - HA ASP 47 far 0 74 0 - 7.2-9.7 HG LEU 45 - HA ASP 47 far 0 57 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.15, 4.58, 53.03 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 69 + HA GLU 69 OK 100 100 100 100 2.2-3.7 3778=100, 1.8/3784=83...(15) HG12 ILE 80 - HA ASP 47 poor 10 87 30 38 4.8-7.1 6877/3.6=15...(4) HG2 GLU 69 - HA ASP 47 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (2.09, 4.58, 53.03 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 69 + HA GLU 69 OK 100 100 100 100 3.1-3.6 3784=100, 1.8/3778=83...(12) HB3 PRO 70 + HA GLU 69 OK 42 95 45 98 5.3-5.7 3.0/7266=69, 3.0/7265=66...(10) HB3 PRO 70 - HA ASP 47 far 13 89 15 - 4.7-7.7 HB2 LEU 101 - HA ASP 47 far 0 93 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 3765 from cnoeabs.peaks (8.26, 1.83, 30.00 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB2 GLU 69 OK 100 100 100 100 3.5-3.7 3.6=100 H VAL 49 - HB2 GLU 69 far 0 97 0 - 9.5-11.0 Violated in 8 structures by 0.01 A. Peak 3766 from cnoeabs.peaks (4.58, 1.83, 30.00 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HB2 GLU 69 OK 100 100 100 100 2.2-2.7 3.0=100 HA ASN 99 - HB3 GLN 105 far 0 66 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 3767 from cnoeabs.peaks (1.83, 1.83, 30.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 69 + HB2 GLU 69 OK 100 100 - 100 HB3 GLN 105 + HB3 GLN 105 OK 80 80 - 100 Peak 3768 from cnoeabs.peaks (1.94, 1.83, 30.00 ppm; 2.55 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 69 + HB2 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 109 - HB3 GLN 105 far 0 90 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (2.15, 1.83, 30.00 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HB2 GLU 69 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3770 from cnoeabs.peaks (2.09, 1.83, 30.00 ppm; 2.68 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLU 69 + HB2 GLU 69 OK 96 100 100 96 2.3-3.0 3.0=72, ~3780=32...(12) HB2 GLN 105 + HB3 GLN 105 OK 82 82 100 100 1.8-1.8 1.8=100 HB3 PRO 70 - HB2 GLU 69 far 0 95 0 - 6.6-7.5 HB2 LEU 101 - HB3 GLN 105 far 0 88 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (8.26, 1.94, 30.00 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.4-3.5 3.6=100 H VAL 49 - HB3 GLU 69 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (4.58, 1.94, 30.00 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (1.83, 1.94, 30.00 ppm; 2.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 69 + HB3 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB3 GLU 69 far 0 83 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3774 from cnoeabs.peaks (1.94, 1.94, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 69 + HB3 GLU 69 OK 100 100 - 100 Peak 3775 from cnoeabs.peaks (2.15, 1.94, 30.00 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3776 from cnoeabs.peaks (2.09, 1.94, 30.00 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 70 - HB3 GLU 69 far 0 95 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 3777 from cnoeabs.peaks (8.26, 2.15, 36.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG2 GLU 69 OK 100 100 100 100 1.9-4.0 1104=99, 1103/3780=75...(9) H VAL 49 - HG2 GLU 69 far 0 97 0 - 8.7-11.0 Violated in 12 structures by 0.07 A. Peak 3778 from cnoeabs.peaks (4.58, 2.15, 36.01 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HG2 GLU 69 OK 100 100 100 100 2.2-3.7 3784/1.8=73, 4.0=71...(15) HA ASP 47 - HG2 GLU 69 far 0 100 0 - 9.7-12.3 Violated in 7 structures by 0.04 A. Peak 3779 from cnoeabs.peaks (1.83, 2.15, 36.01 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 69 + HG2 GLU 69 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 75 - HG2 GLU 69 far 0 83 0 - 8.0-11.9 HG3 ARG 53 - HG2 GLU 69 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3780 from cnoeabs.peaks (1.94, 2.15, 36.01 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 69 + HG2 GLU 69 OK 99 100 100 99 2.5-3.0 3.0=87, 3.0/3778=35...(13) Violated in 14 structures by 0.09 A. Peak 3781 from cnoeabs.peaks (2.15, 2.15, 36.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HG2 GLU 69 OK 100 100 - 100 Peak 3782 from cnoeabs.peaks (2.09, 2.15, 36.01 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + HG2 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 70 - HG2 GLU 69 far 0 95 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (8.26, 2.09, 36.01 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG3 GLU 69 OK 100 100 100 100 1.9-3.5 3777/1.8=80, 1103/3.0=77...(10) H VAL 49 - HG3 GLU 69 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (4.58, 2.09, 36.01 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 69 + HG3 GLU 69 OK 100 100 100 100 3.1-3.6 3778/1.8=72, 4.0=70...(12) Violated in 4 structures by 0.01 A. Peak 3785 from cnoeabs.peaks (1.83, 2.09, 36.01 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 69 + HG3 GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 63 + HB ILE 63 OK 43 43 100 100 2.4-2.5 3.0=100 HG3 ARG 53 - HB ILE 63 far 0 48 0 - 6.3-9.7 HG13 ILE 63 - HG2 GLU 64 far 0 76 0 - 7.7-9.7 HG2 GLU 75 - HG3 GLU 69 far 0 83 0 - 9.4-12.4 HG3 ARG 53 - HG3 GLU 69 far 0 99 0 - 9.6-12.7 HB3 ARG 57 - HB ILE 63 far 0 34 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3786 from cnoeabs.peaks (1.94, 2.09, 36.01 ppm; 2.77 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLU 69 + HG3 GLU 69 OK 99 100 100 99 2.3-3.0 3.0=80, 3780/1.8=63...(12) HB2 GLU 64 + HG2 GLU 64 OK 80 83 100 96 2.3-3.0 3.0=81, 3566/1.8=25...(15) HB3 GLU 64 + HG2 GLU 64 OK 78 81 100 96 2.2-3.0 3.0=81, 3566/1.8=25...(15) HB3 ARG 85 - HG2 GLU 64 far 0 84 0 - 5.1-10.5 HB2 GLU 64 - HB ILE 63 far 0 48 0 - 6.2-6.8 HB3 GLU 64 - HB ILE 63 far 0 47 0 - 6.3-7.2 HB2 ARG 85 - HG2 GLU 64 far 0 84 0 - 6.4-11.8 HB3 ARG 85 - HB ILE 63 far 0 49 0 - 8.8-11.5 HG LEU 58 - HB ILE 63 far 0 45 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (2.15, 2.09, 36.01 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HG3 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (2.09, 2.09, 36.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 69 + HG3 GLU 69 OK 100 100 - 100 HG2 GLU 64 + HG2 GLU 64 OK 66 66 - 100 HB ILE 63 + HB ILE 63 OK 26 26 - 100 Peak 3789 from cnoeabs.peaks (4.48, 3.61, 49.41 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA ARG 71 - HD2 PRO 70 far 5 100 5 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 3790 from cnoeabs.peaks (2.24, 3.61, 49.41 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 68 + HD2 PRO 70 OK 95 97 100 98 5.2-5.4 3.9/7244=68, 2.3/8322=64...(8) Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (2.10, 3.61, 49.41 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 GLU 69 + HD2 PRO 70 OK 94 95 100 99 5.0-5.5 3784/7265=58...(10) Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (2.35, 3.61, 49.41 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 70 + HD2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (2.04, 3.61, 49.41 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 53 - HD2 PRO 70 far 0 83 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (3.61, 3.61, 49.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 70 + HD2 PRO 70 OK 100 100 - 100 Peak 3795 from cnoeabs.peaks (3.46, 3.61, 49.41 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (4.48, 3.46, 49.41 ppm; 5.19 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HD3 PRO 70 OK 100 100 100 100 4.1-4.1 3.6=100 HA ARG 71 + HD3 PRO 70 OK 94 100 100 94 4.8-6.1 ~331=52, ~329=49...(6) Violated in 0 structures by 0.00 A. Peak 3797 from cnoeabs.peaks (2.24, 3.46, 49.41 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 68 - HD3 PRO 70 far 5 97 5 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (2.10, 3.46, 49.41 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HD3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 GLU 69 + HD3 PRO 70 OK 94 95 100 99 5.2-5.3 3784/7266=60...(8) Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (2.35, 3.46, 49.41 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (2.04, 3.46, 49.41 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 70 + HD3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 53 - HD3 PRO 70 far 0 83 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (3.61, 3.46, 49.41 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 48 - HD3 PRO 70 far 0 60 0 - 7.6-10.0 HA GLU 75 - HD3 PRO 70 far 0 68 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (3.46, 3.46, 49.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HD3 PRO 70 OK 100 100 - 100 Peak 3803 from cnoeabs.peaks (4.48, 4.48, 62.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HA PRO 70 OK 100 100 - 100 HA PRO 60 + HA PRO 60 OK 37 37 - 100 Peak 3804 from cnoeabs.peaks (2.24, 4.48, 62.99 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 70 + HA PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 56 + HA PRO 60 OK 37 46 100 80 2.0-4.7 4.0/7024=47, ~3278=15...(10) HB2 PRO 68 - HA PRO 70 far 0 97 0 - 8.1-8.3 HG3 GLU 64 - HA PRO 60 far 0 45 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (2.10, 4.48, 62.99 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HA PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 69 - HA PRO 70 far 0 95 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 3806 from cnoeabs.peaks (2.35, 4.48, 62.99 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 70 + HA PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 60 + HA PRO 60 OK 22 22 100 100 2.3-2.7 2.3=100 HB2 LEU 54 - HA PRO 60 far 0 35 0 - 9.3-10.4 HB3 GLU 82 - HA PRO 60 far 0 43 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (2.04, 4.48, 62.99 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * HG3 PRO 70 + HA PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 60 + HA PRO 60 OK 45 45 100 100 4.0-4.0 3.8=100 HB2 GLU 56 + HA PRO 60 OK 43 46 100 94 3.8-4.8 3.0/7024=63, ~3278=23...(14) HB ILE 63 - HA PRO 60 poor 12 29 40 - 5.0-6.3 HB3 ARG 53 - HA PRO 60 far 0 33 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3808 from cnoeabs.peaks (3.61, 4.48, 62.99 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 70 + HA PRO 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 75 + HA PRO 70 OK 68 68 100 100 4.4-6.4 ~7315=49, 7310/2.3=48...(17) HA2 GLY 48 - HA PRO 70 far 0 60 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (3.46, 4.48, 62.99 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HA PRO 70 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.48, 2.24, 33.65 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 71 + HB2 PRO 70 OK 41 100 45 92 4.1-5.7 ~329=33, 327/3.9=28...(14) Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (2.24, 2.24, 33.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 70 + HB2 PRO 70 OK 100 100 - 100 Peak 3812 from cnoeabs.peaks (2.10, 2.24, 33.65 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 69 - HB2 PRO 70 far 0 95 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (2.35, 2.24, 33.65 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 82 - HB2 PRO 70 far 0 98 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (2.04, 2.24, 33.65 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (3.61, 2.24, 33.65 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HB2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 75 + HB2 PRO 70 OK 68 68 100 100 3.9-5.9 3.0/7253=59, 2.9/7305=56...(19) HA2 GLY 48 - HB2 PRO 70 far 3 60 5 - 5.9-10.2 HA ILE 80 - HB2 PRO 70 far 0 71 0 - 9.2-11.5 HA LYS 46 - HB2 PRO 70 far 0 68 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (3.46, 2.24, 33.65 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (4.48, 2.10, 33.65 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 71 + HB3 PRO 70 OK 52 100 55 94 4.1-5.9 3.0/329=53, ~331=25...(15) Violated in 0 structures by 0.00 A. Peak 3818 from cnoeabs.peaks (2.24, 2.10, 33.65 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 68 - HB3 PRO 70 far 0 97 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 3819 from cnoeabs.peaks (2.10, 2.10, 33.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 70 + HB3 PRO 70 OK 100 100 - 100 Peak 3820 from cnoeabs.peaks (2.35, 2.10, 33.65 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 82 - HB3 PRO 70 far 0 98 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3821 from cnoeabs.peaks (2.04, 2.10, 33.65 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (3.61, 2.10, 33.65 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 75 + HB3 PRO 70 OK 61 68 90 100 4.1-6.8 3.0/7257=61, 2.9/7304=51...(21) HA2 GLY 48 - HB3 PRO 70 far 0 60 0 - 6.4-9.8 HA LYS 46 - HB3 PRO 70 far 0 68 0 - 9.0-11.9 HA ILE 80 - HB3 PRO 70 far 0 71 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3823 from cnoeabs.peaks (3.46, 2.10, 33.65 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HB3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (4.48, 2.35, 28.63 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 70 + HG2 PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 71 - HG2 PRO 70 poor 18 100 20 89 3.8-6.5 ~331=39, ~329=38...(6) HA LEU 101 - HB2 GLN 103 far 0 72 0 - 6.2-7.7 HA PRO 60 - HB3 GLU 82 far 0 86 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (2.24, 2.35, 28.63 ppm; 3.47 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 64 - HB3 GLU 82 far 0 96 0 - 5.2-8.4 HG2 GLU 56 - HB3 GLU 82 far 0 98 0 - 6.0-9.9 HG3 GLU 64 - HB2 GLU 82 far 0 96 0 - 6.1-8.9 HB2 PRO 68 - HG2 PRO 70 far 0 97 0 - 7.0-8.2 HG2 GLU 56 - HB2 GLU 82 far 0 98 0 - 7.4-10.8 HB2 PRO 70 - HB2 GLU 82 far 0 98 0 - 9.2-11.2 HB2 CYS 87 - HB3 GLU 82 far 0 67 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (2.10, 2.35, 28.63 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 105 - HB2 GLN 103 poor 8 42 75 27 4.6-5.8 4.0/7271=10, 3.0/8321=9...(5) HB2 LEU 101 - HB2 GLN 103 far 0 74 0 - 7.2-9.3 HG3 GLU 69 - HG2 PRO 70 far 0 95 0 - 7.2-7.6 HB3 PRO 70 - HB2 GLU 82 far 0 98 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3827 from cnoeabs.peaks (2.35, 2.35, 28.63 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 70 + HG2 PRO 70 OK 100 100 - 100 HB3 GLU 82 + HB3 GLU 82 OK 95 95 - 100 HB2 GLU 82 + HB2 GLU 82 OK 95 95 - 100 HB2 GLN 103 + HB2 GLN 103 OK 50 50 - 100 Peak 3828 from cnoeabs.peaks (2.04, 2.35, 28.63 ppm; 3.07 A): 1 out of 11 assignments used, quality = 1.00: * HG3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 81 - HB2 GLU 82 far 0 93 0 - 4.7-6.1 HB ILE 63 - HB3 GLU 82 far 0 72 0 - 4.7-7.8 HB3 ARG 81 - HB3 GLU 82 far 0 93 0 - 5.1-7.3 HB ILE 63 - HB2 GLU 82 far 0 72 0 - 6.2-8.2 HB2 GLU 56 - HB3 GLU 82 far 0 98 0 - 7.9-11.1 HB2 GLU 56 - HB2 GLU 82 far 0 98 0 - 9.0-11.9 HB3 ARG 53 - HB3 GLU 82 far 0 78 0 - 9.2-11.7 HB3 ARG 53 - HG2 PRO 70 far 0 83 0 - 9.3-13.7 HB3 ARG 53 - HB2 GLU 82 far 0 78 0 - 9.6-12.0 HG3 PRO 70 - HB2 GLU 82 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (3.61, 2.35, 28.63 ppm; 3.79 A): 2 out of 12 assignments used, quality = 1.00: * HD2 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 80 + HB2 GLU 82 OK 31 67 90 51 4.7-6.2 1682/4.3=26, 6125/3.7=17...(5) HA ILE 80 - HB3 GLU 82 far 3 67 5 - 4.9-6.4 HA2 GLY 48 - HG2 PRO 70 far 0 60 0 - 5.4-9.3 HA GLU 75 - HG2 PRO 70 far 0 68 0 - 5.7-8.1 HA2 GLY 48 - HB2 GLU 82 far 0 56 0 - 5.9-8.0 HA2 GLY 48 - HB3 GLU 82 far 0 56 0 - 6.8-8.5 HA GLU 75 - HB2 GLU 82 far 0 64 0 - 7.8-9.2 HA GLU 75 - HB3 GLU 82 far 0 64 0 - 8.3-10.9 HA LYS 46 - HB2 GLN 103 far 0 44 0 - 8.4-9.4 HA LYS 46 - HG2 PRO 70 far 0 68 0 - 8.9-10.4 HA ILE 80 - HG2 PRO 70 far 0 71 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3830 from cnoeabs.peaks (3.46, 2.35, 28.63 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (2.24, 2.04, 28.63 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 68 - HG3 PRO 70 far 0 97 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 3833 from cnoeabs.peaks (2.10, 2.04, 28.63 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 69 - HG3 PRO 70 far 0 95 0 - 7.3-7.6 Violated in 11 structures by 0.23 A. Peak 3834 from cnoeabs.peaks (2.35, 2.04, 28.63 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 82 - HG3 PRO 70 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (2.04, 2.04, 28.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HG3 PRO 70 OK 100 100 - 100 Peak 3836 from cnoeabs.peaks (3.61, 2.04, 28.63 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 75 - HG3 PRO 70 far 0 68 0 - 5.7-8.8 HA2 GLY 48 - HG3 PRO 70 far 0 60 0 - 6.2-8.9 HA LYS 46 - HG3 PRO 70 far 0 68 0 - 9.0-10.1 HA ILE 80 - HG3 PRO 70 far 0 71 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3837 from cnoeabs.peaks (3.46, 2.04, 28.63 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3838 from cnoeabs.peaks (9.10, 4.48, 55.01 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HA ARG 71 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (4.48, 4.48, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 71 + HA ARG 71 OK 100 100 - 100 Peak 3840 from cnoeabs.peaks (1.97, 4.48, 55.01 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + HA ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 68 - HA ARG 71 far 0 99 0 - 9.7-11.9 HB3 PRO 68 - HA ARG 71 far 0 98 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (1.73, 4.48, 55.01 ppm; 2.88 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + HA ARG 71 OK 99 100 100 99 2.3-3.0 3.0=88, 3854/3.0=33...(21) HG2 ARG 71 + HA ARG 71 OK 89 92 100 97 3.1-4.2 4.0=38, 3.0/3844=32...(30) HG3 ARG 71 + HA ARG 71 OK 61 63 100 97 2.2-4.2 4.0=38, 3.0/3844=32...(30) HB3 LYS 46 - HA ARG 71 far 0 76 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3842 from cnoeabs.peaks (1.74, 4.48, 55.01 ppm; 2.88 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HA ARG 71 OK 97 100 100 97 3.1-4.2 4.0=38, 3.0/3844=32...(30) HG3 ARG 71 + HA ARG 71 OK 92 95 100 97 2.2-4.2 4.0=38, 3.0/3844=32...(30) HB3 ARG 71 + HA ARG 71 OK 91 92 100 99 2.3-3.0 3.0=88, 3854/3.0=30...(21) HB3 LYS 46 - HA ARG 71 far 0 99 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (1.76, 4.48, 55.01 ppm; 3.00 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HA ARG 71 OK 98 100 100 98 2.2-4.2 4.0=43, 3.0/3844=35...(30) HG2 ARG 71 + HA ARG 71 OK 93 95 100 98 3.1-4.2 4.0=43, 3.0/3844=35...(30) HB3 ARG 71 + HA ARG 71 OK 63 63 100 100 2.3-3.0 3.0=100 HB2 GLU 75 - HA ARG 71 far 13 85 15 - 4.3-7.3 HB3 LYS 46 - HA ARG 71 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3844 from cnoeabs.peaks (3.22, 4.48, 55.01 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: * HD2 ARG 71 + HA ARG 71 OK 99 100 100 99 2.0-3.9 3879=58, 1.8/3887=48...(22) Violated in 7 structures by 0.02 A. Peak 3845 from cnoeabs.peaks (3.19, 4.48, 55.01 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HA ARG 71 OK 100 100 100 100 2.3-4.3 4.7=68, 1.8/3879=55...(22) Violated in 6 structures by 0.02 A. Peak 3846 from cnoeabs.peaks (9.10, 1.97, 31.54 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.4-4.0 1108=100, 3854/1.8=80...(15) Violated in 1 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (4.48, 1.97, 31.54 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 30 + HB3 PRO 30 OK 31 31 100 100 2.7-2.7 2.3=100 HA PRO 70 - HB2 ARG 71 poor 15 100 20 73 4.4-6.0 3.5/1108=35, 3855/1.8=19...(11) Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (1.97, 1.97, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 71 + HB2 ARG 71 OK 100 100 - 100 HB3 PRO 30 + HB3 PRO 30 OK 22 22 - 100 Peak 3849 from cnoeabs.peaks (1.73, 1.97, 31.54 ppm; 2.46 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + HB2 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 71 + HB2 ARG 71 OK 83 92 100 91 2.2-3.0 3.0=58, 1.8/3872=22...(24) HG3 ARG 71 + HB2 ARG 71 OK 57 63 100 90 2.4-3.0 3.0=58, 1.8/3864=22...(24) HB2 LYS 31 - HB3 PRO 30 far 0 40 0 - 4.3-5.6 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (1.74, 1.97, 31.54 ppm; 2.46 A): 4 out of 5 assignments used, quality = 1.00: HB3 ARG 71 + HB2 ARG 71 OK 92 92 100 100 1.8-1.8 1.8=100 * HG2 ARG 71 + HB2 ARG 71 OK 90 100 100 90 2.2-3.0 3.0=58, 1.8/3872=22...(24) HG3 ARG 71 + HB2 ARG 71 OK 86 95 100 90 2.4-3.0 3.0=58, 1.8/3864=22...(24) HG3 PRO 30 + HB3 PRO 30 OK 29 29 100 100 2.7-2.7 2.3=100 HB2 LYS 31 - HB3 PRO 30 far 0 30 0 - 4.3-5.6 Violated in 0 structures by 0.00 A. Peak 3851 from cnoeabs.peaks (1.76, 1.97, 31.54 ppm; 2.58 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HB2 ARG 71 OK 94 100 100 94 2.4-3.0 3.0=67, 1.8/3864=25...(24) HG2 ARG 71 + HB2 ARG 71 OK 89 95 100 94 2.2-3.0 3.0=67, 1.8/3872=24...(24) HB3 ARG 71 + HB2 ARG 71 OK 63 63 100 100 1.8-1.8 1.8=100 HG3 PRO 30 + HB3 PRO 30 OK 39 39 100 100 2.7-2.7 2.3=100 HB2 GLU 75 - HB2 ARG 71 far 0 85 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 3852 from cnoeabs.peaks (3.22, 1.97, 31.54 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.0-3.9 3.6=100 Violated in 1 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (3.19, 1.97, 31.54 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3854 from cnoeabs.peaks (9.10, 1.73, 31.54 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.6-3.9 4.0=84, 1108/1.8=75...(15) Violated in 4 structures by 0.01 A. Peak 3855 from cnoeabs.peaks (4.48, 1.73, 31.54 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 70 + HB3 ARG 71 OK 46 100 65 71 4.2-5.7 3.5/3854=38, 335/4.3=14...(10) HA PRO 30 - HB2 LYS 31 poor 14 86 25 66 4.5-5.8 3.6/893=37, 6581/120=30...(8) Violated in 0 structures by 0.00 A. Peak 3856 from cnoeabs.peaks (1.97, 1.73, 31.54 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + HB3 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 30 - HB2 LYS 31 far 0 67 0 - 4.3-5.6 HG2 PRO 68 - HB3 ARG 71 far 0 99 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3857 from cnoeabs.peaks (1.73, 1.73, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 71 + HB3 ARG 71 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 99 99 - 100 Peak 3858 from cnoeabs.peaks (1.74, 1.73, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 ARG 71 + HB3 ARG 71 OK 92 92 - 100 HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 Reference assignment not found: HG2 ARG 71 - HB3 ARG 71 Peak 3859 from cnoeabs.peaks (1.76, 1.73, 31.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: HB3 ARG 71 + HB3 ARG 71 OK 63 63 - 100 Reference assignment not found: HG3 ARG 71 - HB3 ARG 71 Peak 3860 from cnoeabs.peaks (3.22, 1.73, 31.54 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.7-4.0 3.6=100 Violated in 6 structures by 0.02 A. Peak 3861 from cnoeabs.peaks (3.19, 1.73, 31.54 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.1-4.1 3.6=100 Violated in 10 structures by 0.04 A. Peak 3862 from cnoeabs.peaks (9.10, 1.74, 26.46 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 71 + HG2 ARG 71 OK 100 100 100 100 2.0-5.0 1108/3.0=56, 3854/3.0=56...(19) H ARG 71 + HG3 ARG 71 OK 94 95 100 100 2.4-4.5 1108/3.0=56, 3854/3.0=56...(20) Violated in 2 structures by 0.01 A. Peak 3863 from cnoeabs.peaks (4.48, 1.74, 26.46 ppm; 3.27 A): 5 out of 5 assignments used, quality = 1.00: * HA ARG 71 + HG2 ARG 71 OK 100 100 100 100 3.1-4.2 4.0=56, 3844/3.0=43...(31) HA ARG 71 + HG3 ARG 71 OK 94 95 100 100 2.2-4.2 4.0=56, 3844/3.0=43...(31) HA PRO 30 + HG3 PRO 30 OK 30 43 100 71 4.0-4.0 3.8=61, 3.6/115=19, 6581/5705=6 HA PRO 70 + HG2 ARG 71 OK 30 100 50 60 3.6-6.0 3.5/3862=19, 3855/3.0=15...(7) HA PRO 70 + HG3 ARG 71 OK 22 95 40 59 3.3-5.6 3.5/3862=18, 3855/3.0=15...(7) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (1.97, 1.74, 26.46 ppm; 2.81 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 71 + HG2 ARG 71 OK 98 100 100 98 2.2-3.0 3.0=86, 3851/1.8=24...(25) HB2 ARG 71 + HG3 ARG 71 OK 93 95 100 98 2.4-3.0 3.0=86, 3849/1.8=26...(25) HB3 PRO 30 + HG3 PRO 30 OK 31 31 100 100 2.7-2.7 2.3=100 HG2 PRO 68 - HG2 ARG 71 far 0 99 0 - 7.3-12.2 HB3 PRO 68 - HG2 ARG 71 far 0 98 0 - 7.7-11.6 HG2 PRO 68 - HG3 ARG 71 far 0 93 0 - 8.4-12.1 HB3 PRO 68 - HG3 ARG 71 far 0 91 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3865 from cnoeabs.peaks (1.73, 1.74, 26.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: HG2 ARG 71 + HG2 ARG 71 OK 92 92 - 100 HG3 ARG 71 + HG3 ARG 71 OK 55 55 - 100 Reference assignment not found: HB3 ARG 71 - HG2 ARG 71 Peak 3866 from cnoeabs.peaks (1.74, 1.74, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 71 + HG2 ARG 71 OK 100 100 - 100 HG3 ARG 71 + HG3 ARG 71 OK 86 86 - 100 HG3 PRO 30 + HG3 PRO 30 OK 40 40 - 100 Peak 3867 from cnoeabs.peaks (1.76, 1.74, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 71 + HG3 ARG 71 OK 95 95 - 100 HG2 ARG 71 + HG2 ARG 71 OK 95 95 - 100 HG3 PRO 30 + HG3 PRO 30 OK 54 54 - 100 Reference assignment not found: HG3 ARG 71 - HG2 ARG 71 Peak 3868 from cnoeabs.peaks (3.22, 1.74, 26.46 ppm; 3.15 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HG2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 71 + HG3 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3869 from cnoeabs.peaks (3.19, 1.74, 26.46 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HG2 ARG 71 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 71 + HG3 ARG 71 OK 95 95 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (9.10, 1.76, 26.46 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.4-4.5 1108/3.0=56, 3854/3.0=56...(20) H ARG 71 + HG2 ARG 71 OK 94 95 100 100 2.0-5.0 1108/3.0=56, 3854/3.0=56...(19) Violated in 2 structures by 0.01 A. Peak 3871 from cnoeabs.peaks (4.48, 1.76, 26.46 ppm; 3.22 A): 5 out of 5 assignments used, quality = 1.00: * HA ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.2-4.2 4.0=54, 3844/3.0=41...(32) HA ARG 71 + HG2 ARG 71 OK 94 95 100 100 3.1-4.2 4.0=54, 3844/3.0=41...(31) HA PRO 30 + HG3 PRO 30 OK 40 57 100 70 4.0-4.0 3.8=59, 3.6/115=22, 6581/5705=6 HA PRO 70 + HG2 ARG 71 OK 27 95 50 58 3.6-6.0 3.5/3870=18, 3855/3.0=14...(7) HA PRO 70 + HG3 ARG 71 OK 24 100 40 59 3.3-5.6 3.5/3870=19, 3855/3.0=14...(7) Violated in 0 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (1.97, 1.76, 26.46 ppm; 2.78 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 71 + HG3 ARG 71 OK 98 100 100 98 2.4-3.0 3.0=84, 3849/1.8=26...(25) HB2 ARG 71 + HG2 ARG 71 OK 93 95 100 98 2.2-3.0 3.0=84, 3851/1.8=24...(25) HB3 PRO 30 + HG3 PRO 30 OK 43 43 100 100 2.7-2.7 2.3=100 HG2 PRO 68 - HG2 ARG 71 far 0 93 0 - 7.3-12.2 HB3 PRO 68 - HG2 ARG 71 far 0 91 0 - 7.7-11.6 HG2 PRO 68 - HG3 ARG 71 far 0 99 0 - 8.4-12.1 HB3 PRO 68 - HG3 ARG 71 far 0 98 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (1.73, 1.76, 26.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG2 ARG 71 + HG2 ARG 71 OK 83 83 - 100 HG3 ARG 71 + HG3 ARG 71 OK 63 63 - 100 Reference assignment not found: HB3 ARG 71 - HG3 ARG 71 Peak 3874 from cnoeabs.peaks (1.74, 1.76, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 71 + HG3 ARG 71 OK 95 95 - 100 HG2 ARG 71 + HG2 ARG 71 OK 95 95 - 100 HG3 PRO 30 + HG3 PRO 30 OK 54 54 - 100 Reference assignment not found: HG2 ARG 71 - HG3 ARG 71 Peak 3875 from cnoeabs.peaks (1.76, 1.76, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 71 + HG3 ARG 71 OK 100 100 - 100 HG2 ARG 71 + HG2 ARG 71 OK 86 86 - 100 HG3 PRO 30 + HG3 PRO 30 OK 71 71 - 100 Peak 3876 from cnoeabs.peaks (3.22, 1.76, 26.46 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 71 + HG2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (3.19, 1.76, 26.46 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 71 + HG2 ARG 71 OK 95 95 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (9.10, 3.22, 42.96 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HD2 ARG 71 OK 100 100 100 100 1.9-4.5 3.0/3844=75, 1108/3.6=67...(16) Violated in 7 structures by 0.01 A. Peak 3879 from cnoeabs.peaks (4.48, 3.22, 42.96 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.0-3.9 3844=100, 3845/1.8=72...(22) HA PRO 70 + HD2 ARG 71 OK 45 100 65 69 2.5-6.2 3.5/3878=47, 3855/3.6=18...(6) HA LEU 101 - HD2 ARG 81 far 0 46 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.97, 3.22, 42.96 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.0-3.9 3.6=100 HB2 ARG 85 - HD2 ARG 81 poor 5 27 20 - 4.7-7.8 HB3 ARG 85 - HD2 ARG 81 far 3 27 10 - 5.0-8.4 HG2 PRO 68 - HD2 ARG 71 far 0 99 0 - 7.1-12.2 HB3 PRO 68 - HD2 ARG 71 far 0 98 0 - 7.9-11.2 Violated in 2 structures by 0.02 A. Peak 3881 from cnoeabs.peaks (1.73, 3.22, 42.96 ppm; 2.97 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + HD2 ARG 71 OK 93 100 100 93 2.7-4.0 3.6=57, 3.0/3844=34...(18) HG2 ARG 71 + HD2 ARG 71 OK 92 92 100 100 2.3-3.0 3.0=100 HG3 ARG 71 + HD2 ARG 71 OK 63 63 100 100 2.3-3.0 3.0=100 HB3 LEU 77 - HD2 ARG 81 far 5 37 15 - 3.4-7.4 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (1.74, 3.22, 42.96 ppm; 2.97 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 71 + HD2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 ARG 71 + HD2 ARG 71 OK 85 92 100 93 2.7-4.0 3.6=57, 3.0/3844=34...(18) HD3 LYS 109 - HD2 ARG 81 far 0 32 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3883 from cnoeabs.peaks (1.76, 3.22, 42.96 ppm; 3.00 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 71 + HD2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 ARG 71 + HD2 ARG 71 OK 59 63 100 94 2.7-4.0 3.6=59, 3.0/3844=35...(18) HB2 GLU 75 - HD2 ARG 71 far 4 85 5 - 4.3-8.6 HD3 LYS 109 - HD2 ARG 81 far 0 45 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (3.22, 3.22, 42.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HD2 ARG 71 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 34 34 - 100 Peak 3885 from cnoeabs.peaks (3.19, 3.22, 42.96 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HD2 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD2 ARG 81 far 0 30 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (9.10, 3.19, 42.96 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.8-4.6 3.0/3845=71, 1108/3.6=69...(16) Violated in 4 structures by 0.01 A. Peak 3887 from cnoeabs.peaks (4.48, 3.19, 42.96 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.3-4.3 3845=80, 3844/1.8=76...(22) HA PRO 70 + HD3 ARG 71 OK 51 100 80 64 3.1-6.8 3.5/3886=42, 3855/3.6=17...(6) HA LEU 101 - HD2 ARG 81 far 0 53 0 - 9.3-15.0 Violated in 2 structures by 0.01 A. Peak 3888 from cnoeabs.peaks (1.97, 3.19, 42.96 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 ARG 85 - HD2 ARG 81 poor 6 31 20 - 4.7-7.8 HB3 ARG 85 - HD2 ARG 81 far 3 31 10 - 5.0-8.4 HG2 PRO 68 - HD3 ARG 71 far 0 99 0 - 8.0-11.8 HB3 PRO 68 - HD3 ARG 71 far 0 98 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (1.73, 3.19, 42.96 ppm; 2.95 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + HD3 ARG 71 OK 92 100 100 92 2.1-4.1 3.6=56, 3.0/3845=29...(18) HG2 ARG 71 + HD3 ARG 71 OK 91 92 100 99 2.2-3.0 3.0=99 HG3 ARG 71 + HD3 ARG 71 OK 62 63 100 99 2.2-3.0 3.0=99 HB3 LEU 77 - HD2 ARG 81 far 6 43 15 - 3.4-7.4 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (1.74, 3.19, 42.96 ppm; 2.95 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HD3 ARG 71 OK 99 100 100 99 2.2-3.0 3.0=99 HG3 ARG 71 + HD3 ARG 71 OK 94 95 100 99 2.2-3.0 3.0=99 HB3 ARG 71 + HD3 ARG 71 OK 85 92 100 92 2.1-4.1 3.6=56, 3.0/3845=29...(18) HD3 LYS 109 - HD2 ARG 81 far 0 37 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (1.76, 3.19, 42.96 ppm; 2.96 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 71 + HD3 ARG 71 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 ARG 71 + HD3 ARG 71 OK 58 63 100 92 2.1-4.1 3.6=57, 3.0/3845=29...(18) HB2 GLU 75 - HD3 ARG 71 far 0 85 0 - 4.7-9.2 HD3 LYS 109 - HD2 ARG 81 far 0 52 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3892 from cnoeabs.peaks (3.22, 3.19, 42.96 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HD3 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD2 ARG 81 far 0 50 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 3893 from cnoeabs.peaks (3.19, 3.19, 42.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HD3 ARG 71 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 46 46 - 100 Peak 3894 from cnoeabs.peaks (7.42, 4.72, 55.77 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HA SER 72 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 75 + HA SER 72 OK 67 76 100 89 4.4-5.3 ~7287=46, 7307/3.0=38...(7) HD21 ASN 79 - HA SER 72 far 0 95 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (4.72, 4.72, 55.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HA SER 72 OK 100 100 - 100 Peak 3896 from cnoeabs.peaks (3.77, 4.72, 55.77 ppm; 5.82 A): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + HA SER 72 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 74 + HA SER 72 OK 73 99 100 73 5.0-6.7 344/3.6=32, 3904/3.0=29...(5) HB3 SER 74 + HA SER 72 OK 39 100 65 61 6.1-7.6 ~3904=25, 4.6/3894=24...(5) Violated in 0 structures by 0.00 A. Peak 3897 from cnoeabs.peaks (4.14, 4.72, 55.77 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + HA SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 78 - HA SER 72 far 0 96 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (7.42, 3.77, 66.71 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HB2 SER 72 OK 100 100 100 100 2.1-3.3 3.9=100 H GLU 75 + HB2 SER 72 OK 66 76 100 87 2.1-5.0 4.7/7282=40, 4.0/7286=38...(7) HD21 ASN 79 - HB2 SER 72 far 0 95 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (4.72, 3.77, 66.71 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HB2 SER 72 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3900 from cnoeabs.peaks (3.77, 3.77, 66.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 72 + HB2 SER 72 OK 100 100 - 100 Peak 3901 from cnoeabs.peaks (4.14, 3.77, 66.71 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 72 + HB2 SER 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 78 - HB2 SER 72 far 0 96 0 - 6.8-11.1 HA SER 78 - HB2 SER 72 far 0 60 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3902 from cnoeabs.peaks (7.42, 4.14, 66.71 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HB3 SER 72 OK 100 100 100 100 2.5-3.8 3.9=100 H GLU 75 + HB3 SER 72 OK 69 76 100 91 2.2-4.4 4.7/7281=46, 7307=36...(9) HD21 ASN 79 - HB3 SER 72 far 0 95 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (4.72, 4.14, 66.71 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HB3 SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3904 from cnoeabs.peaks (3.77, 4.14, 66.71 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + HB3 SER 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 74 + HB3 SER 72 OK 49 99 100 49 2.7-4.4 4.0/7281=25, 4.6/7307=12...(7) HB3 SER 74 - HB3 SER 72 poor 19 100 45 42 3.3-5.9 4.0/7281=25, 4.6/7307=12...(6) Violated in 0 structures by 0.00 A. Peak 3905 from cnoeabs.peaks (4.14, 4.14, 66.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 72 + HB3 SER 72 OK 100 100 - 100 Peak 3906 from cnoeabs.peaks (9.17, 3.74, 59.68 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HA GLU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3907 from cnoeabs.peaks (3.74, 3.74, 59.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HA GLU 73 OK 100 100 - 100 Peak 3908 from cnoeabs.peaks (2.19, 3.74, 59.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + HA GLU 73 OK 100 100 100 100 2.3-2.6 3.0=100 HG12 ILE 80 - HA GLU 73 far 0 65 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (1.91, 3.74, 59.68 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 73 + HA GLU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 80 - HA GLU 73 far 0 97 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (1.84, 3.74, 59.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + HA GLU 73 OK 97 100 100 97 2.9-3.7 4.1=75, 3922/3.0=40...(13) HG3 GLU 73 + HA GLU 73 OK 97 100 100 97 2.2-4.2 4.1=75, 3922/3.0=40...(13) HG2 GLU 75 - HA GLU 73 far 4 71 5 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 3911 from cnoeabs.peaks (1.84, 3.74, 59.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 73 + HA GLU 73 OK 97 100 100 97 2.9-3.7 4.1=75, 3923/3.0=40...(13) * HG3 GLU 73 + HA GLU 73 OK 97 100 100 97 2.2-4.2 4.1=75, 3923/3.0=40...(13) HG2 GLU 75 - HA GLU 73 far 3 68 5 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (9.17, 2.19, 29.69 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.3-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 3913 from cnoeabs.peaks (3.74, 2.19, 29.69 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.3-2.6 3.0=100 HA GLU 73 - HG12 ILE 80 far 0 65 0 - 7.7-10.3 HA2 GLY 104 - HG12 ILE 80 far 0 32 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (2.19, 2.19, 29.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + HB2 GLU 73 OK 100 100 - 100 HG12 ILE 80 + HG12 ILE 80 OK 35 35 - 100 Peak 3915 from cnoeabs.peaks (1.91, 2.19, 29.69 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 + HG12 ILE 80 OK 59 59 100 100 2.5-3.0 3.0=100 HG LEU 84 - HG12 ILE 80 far 0 42 0 - 5.7-7.3 HB2 ARG 81 - HG12 ILE 80 far 0 65 0 - 5.8-7.3 HB VAL 50 - HG12 ILE 80 far 0 37 0 - 6.7-10.4 HB2 LEU 84 - HG12 ILE 80 far 0 62 0 - 7.6-10.2 HB3 GLU 73 - HG12 ILE 80 far 0 65 0 - 8.2-12.1 HB ILE 80 - HB2 GLU 73 far 0 97 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (1.84, 2.19, 29.69 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 75 - HB2 GLU 73 far 0 71 0 - 6.0-8.0 HG2 GLU 75 - HG12 ILE 80 far 0 39 0 - 8.7-12.2 HG3 GLU 73 - HG12 ILE 80 far 0 65 0 - 8.7-11.2 HG3 ARG 53 - HG12 ILE 80 far 0 59 0 - 9.4-12.4 HG2 GLU 73 - HG12 ILE 80 far 0 65 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (1.84, 2.19, 29.69 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLU 75 - HB2 GLU 73 far 0 68 0 - 6.0-8.0 HG2 GLU 75 - HG12 ILE 80 far 0 37 0 - 8.7-12.2 HG3 GLU 73 - HG12 ILE 80 far 0 65 0 - 8.7-11.2 HG3 ARG 53 - HG12 ILE 80 far 0 58 0 - 9.4-12.4 HG2 GLU 73 - HG12 ILE 80 far 0 65 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3918 from cnoeabs.peaks (9.17, 1.91, 29.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB3 GLU 73 OK 100 100 100 100 2.2-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3919 from cnoeabs.peaks (3.74, 1.91, 29.69 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 73 + HB3 GLU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 86 - HB2 ARG 81 far 0 76 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 3920 from cnoeabs.peaks (2.19, 1.91, 29.69 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 73 + HB3 GLU 73 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 80 - HB2 ARG 81 far 0 64 0 - 5.8-7.3 HG12 ILE 80 - HB3 GLU 73 far 0 65 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 3921 from cnoeabs.peaks (1.91, 1.91, 29.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 73 + HB3 GLU 73 OK 100 100 - 100 HB2 ARG 81 + HB2 ARG 81 OK 99 99 - 100 Peak 3922 from cnoeabs.peaks (1.84, 1.91, 29.69 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.92: HG3 GLU 73 + HB3 GLU 73 OK 72 100 100 72 2.2-3.0 2.9=55, 4.9/349=11...(8) * HG2 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(8) HG2 GLU 75 - HB3 GLU 73 far 0 71 0 - 5.9-7.9 HG13 ILE 63 - HB2 ARG 81 far 0 85 0 - 9.5-12.2 HG2 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.7-13.3 HG3 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.9-12.6 Violated in 4 structures by 0.01 A. Peak 3923 from cnoeabs.peaks (1.84, 1.91, 29.69 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.92: * HG3 GLU 73 + HB3 GLU 73 OK 72 100 100 72 2.2-3.0 2.9=55, 4.9/349=11...(8) HG2 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(8) HG2 GLU 75 - HB3 GLU 73 far 0 68 0 - 5.9-7.9 HG13 ILE 63 - HB2 ARG 81 far 0 83 0 - 9.5-12.2 HG2 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.7-13.3 HG3 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.9-12.6 Violated in 4 structures by 0.01 A. Peak 3925 from cnoeabs.peaks (3.74, 1.84, 35.91 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-4.2 4.1=100 * HA GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.9-3.7 4.1=100 HA GLU 73 - HG2 GLU 75 poor 13 69 35 55 4.2-6.5 1643/5.1=36, 1648/360=17...(4) Violated in 0 structures by 0.00 A. Peak 3926 from cnoeabs.peaks (2.19, 1.84, 35.91 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLU 73 - HG2 GLU 75 far 0 69 0 - 6.0-8.0 HG12 ILE 80 - HG2 GLU 75 far 0 38 0 - 8.7-12.2 HG12 ILE 80 - HG3 GLU 73 far 0 65 0 - 8.7-11.2 HG12 ILE 80 - HG2 GLU 73 far 0 65 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (1.91, 1.84, 35.91 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 - HG2 GLU 75 far 0 69 0 - 5.9-7.9 HB ILE 80 - HG3 GLU 73 far 0 97 0 - 8.5-11.3 HB ILE 80 - HG2 GLU 73 far 0 97 0 - 8.9-11.4 HB ILE 80 - HG2 GLU 75 far 0 63 0 - 9.7-11.4 HB2 ARG 81 - HG2 GLU 73 far 0 100 0 - 9.7-13.3 HB2 ARG 81 - HG3 GLU 73 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 42 42 - 100 Peak 3929 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 40 40 - 100 Reference assignment not found: HG3 GLU 73 - HG2 GLU 73 Peak 3931 from cnoeabs.peaks (3.74, 1.84, 35.91 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-4.2 4.1=100 HA GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.9-3.7 4.1=100 HA GLU 73 - HG2 GLU 75 poor 13 67 35 55 4.2-6.5 1643/5.1=36, 1648/360=16...(4) Violated in 0 structures by 0.00 A. Peak 3932 from cnoeabs.peaks (2.19, 1.84, 35.91 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLU 73 - HG2 GLU 75 far 0 67 0 - 6.0-8.0 HG12 ILE 80 - HG2 GLU 75 far 0 36 0 - 8.7-12.2 HG12 ILE 80 - HG3 GLU 73 far 0 65 0 - 8.7-11.2 HG12 ILE 80 - HG2 GLU 73 far 0 65 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3933 from cnoeabs.peaks (1.91, 1.84, 35.91 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 - HG2 GLU 75 far 0 67 0 - 5.9-7.9 HB ILE 80 - HG3 GLU 73 far 0 97 0 - 8.5-11.3 HB ILE 80 - HG2 GLU 73 far 0 97 0 - 8.9-11.4 HB ILE 80 - HG2 GLU 75 far 0 61 0 - 9.7-11.4 HB2 ARG 81 - HG2 GLU 73 far 0 100 0 - 9.7-13.3 HB2 ARG 81 - HG3 GLU 73 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 40 40 - 100 Reference assignment not found: HG2 GLU 73 - HG3 GLU 73 Peak 3935 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 38 38 - 100 Peak 3936 from cnoeabs.peaks (8.35, 3.95, 61.57 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H SER 74 + HA SER 74 OK 100 100 100 100 2.7-2.9 2.9=100 H ILE 80 - HA SER 74 far 0 63 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (3.95, 3.95, 61.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + HA SER 74 OK 100 100 - 100 Peak 3938 from cnoeabs.peaks (3.78, 3.95, 61.57 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 74 + HA SER 74 OK 97 100 100 97 2.5-3.0 3.0=84, 1.8/3941=32...(19) * HB2 SER 74 + HA SER 74 OK 97 100 100 97 2.5-3.0 3.0=84, 1.8/3945=32...(19) HB2 SER 72 - HA SER 74 far 0 99 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 3939 from cnoeabs.peaks (3.78, 3.95, 61.57 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 74 + HA SER 74 OK 97 100 100 97 2.5-3.0 3.0=84, 1.8/3941=32...(19) HB2 SER 74 + HA SER 74 OK 97 100 100 97 2.5-3.0 3.0=84, 1.8/3945=32...(19) HB2 SER 72 - HA SER 74 far 0 100 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 3940 from cnoeabs.peaks (8.35, 3.78, 62.01 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB2 SER 74 OK 96 100 100 96 2.1-2.5 4.0=64, 1126/1.8=33...(13) H SER 74 + HB3 SER 74 OK 96 100 100 96 2.6-3.6 4.0=64, 1126/1.8=34...(13) H ILE 80 - HB3 SER 74 far 0 63 0 - 8.6-10.2 H ILE 80 - HB2 SER 74 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3941 from cnoeabs.peaks (3.95, 3.78, 62.01 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: HA SER 74 + HB3 SER 74 OK 98 100 100 98 2.5-3.0 3.0=89, 3938/1.8=34...(19) * HA SER 74 + HB2 SER 74 OK 98 100 100 98 2.5-3.0 3.0=89, 3939/1.8=34...(19) Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 Peak 3943 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Reference assignment not found: HB3 SER 74 - HB2 SER 74 Peak 3944 from cnoeabs.peaks (8.35, 3.78, 62.01 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: H SER 74 + HB2 SER 74 OK 96 100 100 96 2.1-2.5 4.0=64, 1126/1.8=33...(13) * H SER 74 + HB3 SER 74 OK 96 100 100 96 2.6-3.6 4.0=64, 1126/1.8=34...(13) H ILE 80 - HB3 SER 74 far 0 63 0 - 8.6-10.2 H ILE 80 - HB2 SER 74 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3945 from cnoeabs.peaks (3.95, 3.78, 62.01 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 74 + HB3 SER 74 OK 98 100 100 98 2.5-3.0 3.0=89, 3938/1.8=34...(19) HA SER 74 + HB2 SER 74 OK 98 100 100 98 2.5-3.0 3.0=89, 3939/1.8=34...(19) Violated in 0 structures by 0.00 A. Peak 3946 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Reference assignment not found: HB2 SER 74 - HB3 SER 74 Peak 3947 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Peak 3948 from cnoeabs.peaks (7.40, 3.58, 59.35 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 HD21 ASN 79 - HA GLU 75 far 10 97 10 - 4.2-7.2 H SER 72 - HA GLU 75 far 8 76 10 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (3.58, 3.58, 59.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 3950 from cnoeabs.peaks (1.78, 3.58, 59.35 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 71 - HA GLU 75 far 0 85 0 - 7.8-11.1 HB VAL 66 - HA GLU 75 far 0 63 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (1.45, 3.58, 59.35 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 65 - HA GLU 75 far 5 99 5 - 5.5-10.4 HD3 LYS 65 - HA GLU 75 far 0 99 0 - 6.7-11.6 QB ALA 98 - HA GLU 75 far 0 65 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (1.81, 3.58, 59.35 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-3.8 3.6=100 HG2 GLU 73 - HA GLU 75 far 0 71 0 - 7.1-8.4 HG3 GLU 73 - HA GLU 75 far 0 68 0 - 7.3-9.0 HB2 GLU 69 - HA GLU 75 far 0 83 0 - 9.0-11.6 Violated in 2 structures by 0.00 A. Peak 3953 from cnoeabs.peaks (0.70, 3.58, 59.35 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-4.2 3.6=100 QD1 LEU 77 - HA GLU 75 far 0 93 0 - 5.5-6.3 QG1 VAL 66 - HA GLU 75 far 0 99 0 - 7.0-9.0 Violated in 6 structures by 0.04 A. Peak 3954 from cnoeabs.peaks (7.40, 1.78, 30.37 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.1-3.6 4.0=100 H SER 72 + HB2 GLU 75 OK 73 76 100 97 2.6-5.4 7284/1.8=57, 3.9/7286=36...(10) HD21 ASN 79 - HB2 GLU 75 far 15 97 15 - 3.9-8.3 Violated in 0 structures by 0.00 A. Peak 3955 from cnoeabs.peaks (3.58, 1.78, 30.37 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 70 + HB2 GLU 75 OK 51 68 75 99 4.8-8.0 3.0/7256=53, ~7315=49...(12) HA2 GLY 48 - HB2 GLU 75 far 0 100 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (1.78, 1.78, 30.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 Peak 3957 from cnoeabs.peaks (1.45, 1.78, 30.37 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 65 - HB2 GLU 75 far 0 99 0 - 6.4-12.2 HD3 LYS 65 - HB2 GLU 75 far 0 99 0 - 6.9-12.7 QB ALA 98 - HB2 GLU 75 far 0 65 0 - 8.8-9.9 HD2 LYS 46 - HB2 GLU 75 far 0 99 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (1.81, 1.78, 30.37 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 73 - HB2 GLU 75 far 0 71 0 - 6.5-8.6 HG3 GLU 73 - HB2 GLU 75 far 0 68 0 - 6.8-9.0 HB2 GLU 69 - HB2 GLU 75 far 0 83 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 3959 from cnoeabs.peaks (0.70, 1.78, 30.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 66 - HB2 GLU 75 far 0 99 0 - 6.3-9.8 QD1 LEU 77 - HB2 GLU 75 far 0 93 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (7.40, 1.45, 30.37 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.6-3.6 4.0=100 H SER 72 + HB3 GLU 75 OK 74 76 100 97 3.5-5.1 7284=73, 334/7279=39...(10) HD21 ASN 79 - HB3 GLU 75 poor 19 97 20 - 3.7-7.7 Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (3.58, 1.45, 30.37 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 70 + HB3 GLU 75 OK 56 68 85 97 4.9-7.5 3.0/7315=61, 3.0/7253=57...(11) HA2 GLY 48 - HB3 GLU 75 far 0 100 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (1.78, 1.45, 30.37 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 71 - HB3 GLU 75 far 0 85 0 - 5.4-9.3 HB VAL 66 - HB3 GLU 75 far 0 63 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 3963 from cnoeabs.peaks (1.45, 1.45, 30.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 3964 from cnoeabs.peaks (1.81, 1.45, 30.37 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 69 - HB3 GLU 75 far 0 83 0 - 6.6-9.5 HG2 GLU 73 - HB3 GLU 75 far 0 71 0 - 6.7-9.4 HG3 GLU 73 - HB3 GLU 75 far 0 68 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (0.70, 1.45, 30.37 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 66 - HB3 GLU 75 far 0 99 0 - 6.7-9.0 QD1 LEU 77 - HB3 GLU 75 far 0 93 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (7.40, 1.81, 35.98 ppm; 4.04 A): 4 out of 8 assignments used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.9-3.4 1132=79, 1130/3.0=70...(10) H SER 72 + HG2 GLU 75 OK 70 76 100 93 2.5-4.1 7284/3.0=44, 334/8415=41...(10) H GLU 75 + HG2 GLU 73 OK 40 69 75 78 4.5-6.2 1643/4.1=42, 352/4.9=39...(5) H GLU 75 + HG3 GLU 73 OK 36 67 70 77 5.0-6.9 1643/4.1=42, 352/4.9=39...(5) HD21 ASN 79 - HG2 GLU 75 far 0 97 0 - 6.1-9.5 H SER 72 - HG2 GLU 73 far 0 45 0 - 6.1-8.6 H SER 72 - HG3 GLU 73 far 0 43 0 - 7.2-8.4 HD21 ASN 79 - HG3 GLU 73 far 0 62 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (3.58, 1.81, 35.98 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.0-3.8 3.6=100 HD2 PRO 70 - HG2 GLU 75 far 0 68 0 - 6.0-8.5 HA GLU 75 - HG2 GLU 73 far 0 69 0 - 7.1-8.4 HA GLU 75 - HG3 GLU 73 far 0 67 0 - 7.3-9.0 HA2 GLY 48 - HG2 GLU 75 far 0 100 0 - 7.7-13.4 Violated in 0 structures by 0.00 A. Peak 3968 from cnoeabs.peaks (1.78, 1.81, 35.98 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 71 - HG2 GLU 75 far 0 85 0 - 5.6-8.0 HB2 GLU 75 - HG2 GLU 73 far 0 69 0 - 6.5-8.6 HB2 GLU 75 - HG3 GLU 73 far 0 67 0 - 6.8-9.0 HG3 ARG 71 - HG2 GLU 73 far 0 52 0 - 8.9-12.7 HB3 LYS 46 - HG3 GLU 73 far 0 41 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (1.45, 1.81, 35.98 ppm; 4.27 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 98 - HG3 GLU 73 far 2 36 5 - 5.7-8.2 QB ALA 98 - HG2 GLU 73 far 0 38 0 - 5.8-9.0 HB3 GLU 75 - HG2 GLU 73 far 0 69 0 - 6.7-9.4 HB3 GLU 75 - HG3 GLU 73 far 0 67 0 - 7.2-9.8 HD2 LYS 46 - HG3 GLU 73 far 0 63 0 - 7.4-11.7 HD2 LYS 65 - HG2 GLU 75 far 0 99 0 - 8.1-12.6 HD3 LYS 65 - HG2 GLU 75 far 0 99 0 - 8.8-13.6 QB ALA 98 - HG2 GLU 75 far 0 65 0 - 9.0-10.4 HD2 LYS 46 - HG2 GLU 73 far 0 66 0 - 9.1-12.3 HB3 LEU 101 - HG3 GLU 73 far 0 61 0 - 9.5-14.1 HD2 LYS 46 - HG2 GLU 75 far 0 99 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (1.81, 1.81, 35.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 42 42 - 100 HG3 GLU 73 + HG3 GLU 73 OK 38 38 - 100 Peak 3971 from cnoeabs.peaks (0.70, 1.81, 35.98 ppm; 3.14 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 77 + HG3 GLU 73 OK 52 57 100 92 2.3-4.4 7354=32, 7354/1.8=27...(18) QD1 LEU 77 + HG2 GLU 73 OK 38 59 70 92 2.1-5.0 7354=33, 7354/1.8=27...(18) HG3 GLU 75 - HG2 GLU 73 far 0 69 0 - 6.4-9.5 QD1 LEU 77 - HG2 GLU 75 far 0 93 0 - 6.5-7.7 HG3 GLU 75 - HG3 GLU 73 far 0 67 0 - 7.1-10.0 QG1 VAL 66 - HG2 GLU 75 far 0 99 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (7.40, 0.70, 35.98 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.2-4.2 1132/1.8=73, 1130/3.0=72...(8) H SER 72 + HG3 GLU 75 OK 66 76 100 87 2.4-5.5 7284/3.0=45, 7285=42...(6) HD21 ASN 79 - HG3 GLU 75 far 5 97 5 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (3.58, 0.70, 35.98 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.4-4.2 3.6=100 HD2 PRO 70 - HG3 GLU 75 far 3 68 5 - 5.2-8.0 HA2 GLY 48 - HG3 GLU 75 far 0 100 0 - 8.3-12.9 Violated in 1 structures by 0.01 A. Peak 3974 from cnoeabs.peaks (1.78, 0.70, 35.98 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 71 - HG3 GLU 75 far 8 85 10 - 4.2-9.1 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (1.45, 0.70, 35.98 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 65 - HG3 GLU 75 far 0 99 0 - 6.4-11.6 HD3 LYS 65 - HG3 GLU 75 far 0 99 0 - 7.0-12.2 QB ALA 98 - HG3 GLU 75 far 0 65 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (1.81, 0.70, 35.98 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 73 - HG3 GLU 75 far 0 71 0 - 6.4-9.5 HG3 GLU 73 - HG3 GLU 75 far 0 68 0 - 7.1-10.0 HB2 GLU 69 - HG3 GLU 75 far 0 83 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 3977 from cnoeabs.peaks (0.70, 0.70, 35.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 3978 from cnoeabs.peaks (7.56, 4.36, 62.51 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + HA CYS 76 OK 100 100 100 100 2.7-2.9 2.9=100 H CYS 52 - HA CYS 76 far 0 99 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 3979 from cnoeabs.peaks (4.36, 4.36, 62.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HA CYS 76 OK 100 100 - 100 Peak 3980 from cnoeabs.peaks (2.82, 4.36, 62.51 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HA CYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 67 + HA CYS 76 OK 48 83 95 62 4.1-5.7 4050/1662=15, 6102=15...(12) HB2 ASN 79 + HA CYS 76 OK 22 73 35 87 4.2-6.6 3.9/1662=43, 1.8/6104=38...(6) HB3 TYR 67 - HA CYS 76 poor 15 83 35 51 4.6-7.2 1.8/6102=19, 6102=11...(9) Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (3.11, 4.36, 62.51 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 76 + HA CYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 52 - HA CYS 76 far 0 100 0 - 7.9-10.5 HD3 ARG 81 - HA CYS 76 far 0 90 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 3982 from cnoeabs.peaks (7.56, 2.82, 27.90 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB2 CYS 76 OK 100 100 100 100 2.1-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (4.36, 2.82, 27.90 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HB2 CYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (2.82, 2.82, 27.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 76 + HB2 CYS 76 OK 100 100 - 100 Peak 3985 from cnoeabs.peaks (3.11, 2.82, 27.90 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 76 + HB2 CYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 81 - HB2 CYS 76 far 0 90 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 3986 from cnoeabs.peaks (7.56, 3.11, 27.90 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + HB3 CYS 76 OK 100 100 100 100 2.1-3.6 1137=100, 1136/1.8=84...(4) H CYS 52 - HB3 CYS 76 far 0 99 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (4.36, 3.11, 27.90 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HB3 CYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (2.82, 3.11, 27.90 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HB3 CYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 79 - HB3 CYS 76 far 0 73 0 - 5.6-8.9 HB2 TYR 67 - HB3 CYS 76 far 0 83 0 - 6.5-8.1 HB3 TYR 67 - HB3 CYS 76 far 0 83 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (3.11, 3.11, 27.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 76 + HB3 CYS 76 OK 100 100 - 100 Peak 3990 from cnoeabs.peaks (8.51, 3.84, 57.64 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + HA LEU 77 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 84 - HA LEU 77 far 0 93 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3991 from cnoeabs.peaks (3.84, 3.84, 57.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HA LEU 77 OK 100 100 - 100 Peak 3992 from cnoeabs.peaks (1.19, 3.84, 57.64 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + HA LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3993 from cnoeabs.peaks (1.71, 3.84, 57.64 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HA LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 42 - HA LEU 77 far 0 68 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (1.23, 3.84, 57.64 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + HA LEU 77 OK 100 100 100 100 3.0-3.3 3.7=85, 2.1/4019=74...(11) Violated in 0 structures by 0.00 A. Peak 3995 from cnoeabs.peaks (0.57, 3.84, 57.64 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 77 + HA LEU 77 OK 100 100 100 100 2.1-2.6 4019=100, 2.1/3994=64...(15) QD2 LEU 45 - HA LEU 77 far 0 87 0 - 8.5-10.3 QG1 VAL 50 - HA LEU 77 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3996 from cnoeabs.peaks (0.69, 3.84, 57.64 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + HA LEU 77 OK 100 100 100 100 3.9-4.0 4.0=100 HG3 GLU 75 - HA LEU 77 far 0 93 0 - 7.1-9.8 QG1 VAL 66 - HA LEU 77 far 0 99 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (8.51, 1.19, 41.21 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.5-3.6 4.0=100 H SER 13 - HB3 LEU 111 far 0 51 0 - 6.5-8.7 H GLU 38 - HB3 LEU 111 far 0 50 0 - 7.2-8.4 H LEU 84 - HB2 LEU 77 far 0 93 0 - 8.2-10.4 H PHE 40 - HB3 LEU 111 far 0 38 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (3.84, 1.19, 41.21 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 15 - HB3 LEU 111 far 0 49 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (1.19, 1.19, 41.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 77 + HB2 LEU 77 OK 100 100 - 100 HB3 LEU 111 + HB3 LEU 111 OK 35 35 - 100 Peak 4000 from cnoeabs.peaks (1.71, 1.19, 41.21 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HB2 LEU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 42 - HB3 LEU 111 far 0 31 0 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 4001 from cnoeabs.peaks (1.23, 1.19, 41.21 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 VAL 18 - HB3 LEU 111 far 0 28 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 4002 from cnoeabs.peaks (0.57, 1.19, 41.21 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 45 - HB3 LEU 111 far 0 42 0 - 6.3-8.8 QG1 VAL 50 - HB3 LEU 111 far 0 53 0 - 9.7-11.6 QD2 LEU 45 - HB2 LEU 77 far 0 87 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4003 from cnoeabs.peaks (0.69, 1.19, 41.21 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 GLU 75 - HB2 LEU 77 far 0 93 0 - 7.3-10.3 QD2 LEU 54 - HB3 LEU 111 far 0 42 0 - 8.3-9.3 QG1 VAL 66 - HB2 LEU 77 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (8.51, 1.71, 41.21 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.5-3.6 4.0=100 H LEU 84 - HB3 LEU 55 far 0 84 0 - 6.0-7.4 H LEU 84 - HB3 LEU 77 far 0 93 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (3.84, 1.71, 41.21 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 88 - HB3 LEU 55 far 0 54 0 - 8.9-10.6 HA3 GLY 88 - HB3 LEU 55 far 0 64 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 4006 from cnoeabs.peaks (1.19, 1.71, 41.21 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 77 + HB3 LEU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 24 - HB3 LEU 55 far 0 54 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (1.71, 1.71, 41.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HB3 LEU 77 OK 100 100 - 100 HB3 LEU 55 + HB3 LEU 55 OK 91 91 - 100 Peak 4008 from cnoeabs.peaks (1.23, 1.71, 41.21 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 24 - HB3 LEU 55 far 0 82 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (0.57, 1.71, 41.21 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 45 - HB3 LEU 55 far 0 77 0 - 6.9-9.0 QG1 VAL 50 - HB3 LEU 55 far 0 92 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (0.69, 1.71, 41.21 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.0-2.6 3.1=100 QD2 LEU 54 + HB3 LEU 55 OK 66 77 100 85 4.4-5.0 249/1027=42, 4028=30...(7) HG3 GLU 75 - HB3 LEU 77 far 0 93 0 - 7.1-10.1 QD2 LEU 24 - HB3 LEU 55 far 0 59 0 - 7.8-9.6 QG1 VAL 66 - HB3 LEU 55 far 0 91 0 - 8.6-10.9 QG1 VAL 66 - HB3 LEU 77 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 4011 from cnoeabs.peaks (8.51, 1.23, 26.67 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HG LEU 77 OK 100 100 100 100 2.2-2.4 1142=100, 1144/2.1=73...(15) Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (3.84, 1.23, 26.67 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HG LEU 77 OK 100 100 100 100 3.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.19, 1.23, 26.67 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + HG LEU 77 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (1.71, 1.23, 26.67 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 77 + HG LEU 77 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (1.23, 1.23, 26.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + HG LEU 77 OK 100 100 - 100 Peak 4016 from cnoeabs.peaks (0.57, 1.23, 26.67 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + HG LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4017 from cnoeabs.peaks (0.69, 1.23, 26.67 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + HG LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLU 75 - HG LEU 77 far 0 93 0 - 7.2-8.9 QG1 VAL 66 - HG LEU 77 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (8.51, 0.57, 22.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + QD2 LEU 77 OK 100 100 100 100 3.2-3.7 1143=99, 1142/2.1=82...(13) H LEU 84 - QD2 LEU 77 far 0 93 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (3.84, 0.57, 22.68 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.1-2.6 3995=79, 3994/2.1=55...(15) HA3 GLY 104 - QD2 LEU 77 far 0 87 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4020 from cnoeabs.peaks (1.19, 0.57, 22.68 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (1.71, 0.57, 22.68 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 GLN 42 - QD2 LEU 77 far 0 68 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (1.23, 0.57, 22.68 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (0.57, 0.57, 22.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + QD2 LEU 77 OK 100 100 - 100 Peak 4024 from cnoeabs.peaks (0.69, 0.57, 22.68 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + QD2 LEU 77 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 GLU 75 - QD2 LEU 77 far 0 93 0 - 7.7-9.4 QG1 VAL 66 - QD2 LEU 77 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4025 from cnoeabs.peaks (8.51, 0.69, 25.71 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 77 + QD1 LEU 77 OK 100 100 100 100 3.3-3.8 1144=100, 1142/2.1=91...(17) H LEU 84 - QD2 LEU 54 far 0 48 0 - 7.4-8.9 H GLU 28 - QD2 LEU 54 far 0 51 0 - 8.8-10.2 H LEU 84 - QD1 LEU 77 far 0 93 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (3.84, 0.69, 25.71 ppm; 4.39 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 77 + QD1 LEU 77 OK 100 100 100 100 3.9-4.0 4.0=100 HA THR 116 - QD2 LEU 54 far 0 54 0 - 7.8-8.9 HA THR 19 - QD2 LEU 54 far 0 55 0 - 8.6-10.1 HA LYS 119 - QD2 LEU 54 far 0 55 0 - 9.1-9.9 HA2 GLY 88 - QD2 LEU 54 far 0 29 0 - 9.6-11.9 HA3 GLY 88 - QD2 LEU 54 far 0 35 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4027 from cnoeabs.peaks (1.19, 0.69, 25.71 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.1-2.6 3.1=100 HB3 LEU 24 - QD2 LEU 54 far 0 29 0 - 5.6-6.4 QG2 VAL 18 - QD2 LEU 54 far 0 47 0 - 6.8-7.9 HB3 LEU 111 - QD2 LEU 54 far 0 36 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 4028 from cnoeabs.peaks (1.71, 0.69, 25.71 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.0-2.6 3.1=100 HB3 LEU 55 + QD2 LEU 54 OK 43 54 100 80 4.4-5.0 1027/249=35, 4010=30...(7) HB2 LEU 91 - QD2 LEU 54 far 0 35 0 - 7.8-9.5 HG3 GLN 42 - QD2 LEU 54 far 0 32 0 - 9.4-11.5 HB3 ARG 71 - QD1 LEU 77 far 0 87 0 - 9.5-12.0 HG3 GLN 42 - QD1 LEU 77 far 0 68 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (1.23, 0.69, 25.71 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 24 - QD2 LEU 54 far 0 47 0 - 5.6-6.4 QG2 VAL 18 - QD2 LEU 54 far 0 29 0 - 6.8-7.9 QG2 THR 19 - QD2 LEU 54 far 0 35 0 - 7.7-9.6 HB3 LEU 111 - QD2 LEU 54 far 0 40 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 4030 from cnoeabs.peaks (0.57, 0.69, 25.71 ppm; 3.04 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 77 + QD1 LEU 77 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 50 + QD2 LEU 54 OK 22 55 90 45 3.4-4.7 8237/1023=14...(8) QD2 LEU 45 - QD2 LEU 54 poor 10 43 100 23 3.0-3.9 8426/8425=9, 6842/6928=6...(5) QD2 LEU 45 - QD1 LEU 77 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (0.69, 0.69, 25.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 77 + QD1 LEU 77 OK 100 100 - 100 QD2 LEU 54 + QD2 LEU 54 OK 43 43 - 100 Peak 4032 from cnoeabs.peaks (8.07, 4.17, 62.18 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA SER 78 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4033 from cnoeabs.peaks (4.17, 4.17, 62.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 78 + HA SER 78 OK 100 100 - 100 HA ILE 124 + HA ILE 124 OK 34 34 - 100 Peak 4034 from cnoeabs.peaks (4.30, 4.17, 62.18 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 78 + HA SER 78 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 122 - HA ILE 124 far 0 30 0 - 6.3-6.7 HA LYS 65 - HA SER 78 far 0 98 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 4035 from cnoeabs.peaks (4.13, 4.17, 62.18 ppm; 2.47 A): 1 out of 5 assignments used, quality = 0.84: * HB3 SER 78 + HA SER 78 OK 84 100 100 84 2.3-2.7 3.0=54, 1148/2.9=28...(7) HA ALA 98 - HA SER 78 far 0 97 0 - 8.0-9.3 HB3 SER 72 - HA SER 78 far 0 96 0 - 8.8-11.3 HA PHE 83 - HA SER 78 far 0 81 0 - 9.2-9.8 HA ILE 63 - HA SER 78 far 0 97 0 - 9.4-10.8 Violated in 11 structures by 0.06 A. Peak 4036 from cnoeabs.peaks (8.07, 4.30, 62.60 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB2 SER 78 OK 100 100 100 100 2.8-3.2 1147=100, 1148/1.8=84...(8) Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (4.17, 4.30, 62.60 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 78 + HB2 SER 78 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 SER 72 - HB2 SER 78 far 0 60 0 - 7.6-10.8 HA PRO 68 - HB2 SER 78 far 0 85 0 - 7.8-9.9 HA PHE 83 - HB2 SER 78 far 0 83 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (4.30, 4.30, 62.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 78 + HB2 SER 78 OK 100 100 - 100 Peak 4039 from cnoeabs.peaks (4.13, 4.30, 62.60 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 78 + HB2 SER 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 72 - HB2 SER 78 far 0 96 0 - 7.6-10.8 HA ILE 63 - HB2 SER 78 far 0 97 0 - 9.1-10.8 HA PHE 83 - HB2 SER 78 far 0 81 0 - 9.6-10.7 HA ALA 98 - HB2 SER 78 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4040 from cnoeabs.peaks (8.07, 4.13, 62.60 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB3 SER 78 OK 100 100 100 100 2.1-3.5 1148=100, 2.9/4035=77...(7) Violated in 0 structures by 0.00 A. Peak 4041 from cnoeabs.peaks (4.17, 4.13, 62.60 ppm; 2.71 A): 1 out of 4 assignments used, quality = 0.92: * HA SER 78 + HB3 SER 78 OK 92 100 100 92 2.3-2.7 3.0=71, 2.9/1148=34...(7) HB3 SER 72 - HB3 SER 78 far 0 60 0 - 6.7-11.2 HA PRO 68 - HB3 SER 78 far 0 85 0 - 9.2-11.5 HA PHE 83 - HB3 SER 78 far 0 83 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4042 from cnoeabs.peaks (4.30, 4.13, 62.60 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 78 + HB3 SER 78 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 65 - HB3 SER 78 far 0 98 0 - 6.5-10.4 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (4.13, 4.13, 62.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 78 + HB3 SER 78 OK 100 100 - 100 Peak 4044 from cnoeabs.peaks (7.84, 4.55, 55.18 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 79 + HA ASN 79 OK 100 100 100 100 2.7-2.9 3.0=100 H PHE 83 + HA ASN 79 OK 96 99 100 97 3.9-5.0 398/6119=48, 1683=39...(14) Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (4.55, 4.55, 55.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 79 + HA ASN 79 OK 100 100 - 100 Peak 4046 from cnoeabs.peaks (2.84, 4.55, 55.18 ppm; 3.58 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HA ASN 79 OK 100 100 100 100 2.4-3.0 3.0=100 HG CYS 52 + HA ASN 79 OK 40 98 75 55 2.0-5.9 4058/3.0=12, 379/3.5=11...(12) HB2 TYR 67 + HA ASN 79 OK 23 100 30 76 4.3-6.4 4050/3.0=25, ~7378=22...(12) HB3 TYR 67 - HA ASN 79 far 0 100 0 - 6.0-7.9 HB2 CYS 76 - HA ASN 79 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (3.88, 4.55, 55.18 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 79 + HA ASN 79 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 68 - HA ASN 79 far 0 60 0 - 7.5-9.1 HA ARG 53 - HA ASN 79 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (7.41, 4.55, 55.18 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 79 + HA ASN 79 OK 100 100 100 100 3.8-4.6 4.4=93, 1153/3.0=63...(11) H GLU 75 - HA ASN 79 far 0 97 0 - 8.8-10.0 Violated in 14 structures by 0.11 A. Peak 4049 from cnoeabs.peaks (8.11, 4.55, 55.18 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HA ASN 79 OK 100 100 100 100 4.2-4.9 4.4=100 H LEU 55 - HA ASN 79 far 0 93 0 - 8.4-9.6 Violated in 2 structures by 0.00 A. Peak 4050 from cnoeabs.peaks (7.84, 2.84, 37.82 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 79 + HB2 ASN 79 OK 99 100 100 99 2.4-3.6 3.9=77, 1152/1.8=76...(13) H ASN 79 + HB2 TYR 67 OK 80 100 90 89 3.3-5.4 7378/2.6=46, 1151=40...(11) H PHE 83 - HB2 ASN 79 poor 20 99 20 - 4.8-6.3 H ASN 79 - HB3 TYR 67 far 15 100 15 - 4.7-6.9 H PHE 83 - HB2 TYR 67 far 0 98 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (4.55, 2.84, 37.82 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 79 + HB2 ASN 79 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 - HB2 TYR 67 poor 18 100 25 74 4.3-6.4 3.0/4050=24, ~7378=21...(12) HA ASN 79 - HB3 TYR 67 far 0 100 0 - 6.0-7.9 HA GLU 82 - HB2 ASN 79 far 0 100 0 - 6.8-8.0 HA GLU 82 - HB2 TYR 67 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (2.84, 2.84, 37.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 79 + HB2 ASN 79 OK 100 100 - 100 HB3 TYR 67 + HB3 TYR 67 OK 99 99 - 100 HB2 TYR 67 + HB2 TYR 67 OK 99 99 - 100 Peak 4053 from cnoeabs.peaks (3.88, 2.84, 37.82 ppm; 3.91 A): 4 out of 8 assignments used, quality = 1.00: * HB3 ASN 79 + HB2 ASN 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 79 + HB2 TYR 67 OK 59 100 65 91 4.3-6.0 4058=28, 1152/4050=25...(19) HD2 PRO 68 + HB2 TYR 67 OK 57 59 100 97 5.1-5.2 4.8=55, ~8296=29...(17) HD2 PRO 68 + HB3 TYR 67 OK 57 59 100 97 4.5-4.9 4.8=55, ~8296=29...(16) HB3 ASN 79 - HB3 TYR 67 far 0 100 0 - 5.5-7.8 HD2 PRO 68 - HB2 ASN 79 far 0 60 0 - 7.0-9.4 HA ARG 53 - HB2 ASN 79 far 0 100 0 - 7.1-9.5 HA ARG 53 - HB2 TYR 67 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (7.41, 2.84, 37.82 ppm; 4.33 A): 3 out of 8 assignments used, quality = 1.00: * HD21 ASN 79 + HB2 ASN 79 OK 100 100 100 100 2.1-3.5 3.5=100 HD21 ASN 79 + HB2 TYR 67 OK 99 100 100 99 2.9-4.1 7206/3.8=49, 661=31...(27) HD21 ASN 79 + HB3 TYR 67 OK 93 100 95 98 3.6-5.8 7206/3.8=49, ~4816=28...(24) H GLU 75 - HB2 TYR 67 far 0 97 0 - 5.9-7.5 H SER 72 - HB3 TYR 67 far 0 93 0 - 6.1-7.8 H GLU 75 - HB3 TYR 67 far 0 97 0 - 6.1-7.4 H SER 72 - HB2 TYR 67 far 0 93 0 - 6.2-9.1 H GLU 75 - HB2 ASN 79 far 0 97 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (8.11, 2.84, 37.82 ppm; 4.26 A): 3 out of 4 assignments used, quality = 1.00: * HD22 ASN 79 + HB2 ASN 79 OK 100 100 100 100 3.4-4.1 3.5=100 HD22 ASN 79 + HB2 TYR 67 OK 99 100 100 99 1.8-2.7 7207/3.8=54, 4816/2.6=39...(29) HD22 ASN 79 + HB3 TYR 67 OK 98 100 100 99 2.5-4.3 7207/3.8=54, 4816/2.6=39...(26) H LEU 55 - HB2 ASN 79 far 0 93 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 4056 from cnoeabs.peaks (7.84, 3.88, 37.82 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB3 ASN 79 OK 100 100 100 100 2.3-3.6 3.9=100 H PHE 83 + HB3 ASN 79 OK 52 99 70 75 5.0-6.5 7470/1.8=43, 4044/3.0=35...(5) Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (4.55, 3.88, 37.82 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + HB3 ASN 79 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 82 - HB3 ASN 79 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (2.84, 3.88, 37.82 ppm; 3.82 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HB3 ASN 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 67 + HB3 ASN 79 OK 57 100 65 88 4.3-6.0 4050/1152=24, 4053=20...(19) HG CYS 52 + HB3 ASN 79 OK 50 98 85 60 2.2-5.7 4046/3.0=15, ~6954=12...(11) HB3 TYR 67 - HB3 ASN 79 far 0 100 0 - 5.5-7.8 HB2 CYS 76 - HB3 ASN 79 far 0 73 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 4059 from cnoeabs.peaks (3.88, 3.88, 37.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 79 + HB3 ASN 79 OK 100 100 - 100 Peak 4060 from cnoeabs.peaks (7.41, 3.88, 37.82 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + HB3 ASN 79 OK 100 100 100 100 2.1-3.3 3.5=100 H GLU 75 - HB3 ASN 79 far 0 97 0 - 7.4-10.5 H SER 72 - HB3 ASN 79 far 0 95 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (8.11, 3.88, 37.82 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HB3 ASN 79 OK 100 100 100 100 3.4-4.0 3.5=100 H LEU 55 - HB3 ASN 79 far 0 93 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (8.37, 3.64, 66.48 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + HA ILE 80 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4063 from cnoeabs.peaks (3.64, 3.64, 66.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + HA ILE 80 OK 100 100 - 100 Peak 4064 from cnoeabs.peaks (1.92, 3.64, 66.48 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 80 + HA ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 81 - HA ILE 80 far 0 93 0 - 5.5-5.9 HB2 LEU 84 - HA ILE 80 far 0 85 0 - 5.6-7.9 HB3 ARG 85 - HA ILE 80 far 0 71 0 - 8.3-10.3 HB2 ARG 85 - HA ILE 80 far 0 71 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (1.27, 3.64, 66.48 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 80 + HA ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 ILE 80 + HA ILE 80 OK 99 100 100 99 3.8-3.9 2.1/4067=59, 2.1/4066=49...(23) HG LEU 54 - HA ILE 80 far 0 92 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4066 from cnoeabs.peaks (2.16, 3.64, 66.48 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 80 + HA ILE 80 OK 100 100 100 100 2.5-3.1 4.0=91, 1.8/4067=86...(15) HB VAL 49 - HA ILE 80 far 0 73 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (0.87, 3.64, 66.48 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: * HG13 ILE 80 + HA ILE 80 OK 99 100 100 99 2.5-3.3 4.0=63, 1.8/4066=59...(15) QD2 LEU 114 - HA ILE 80 far 0 89 0 - 6.6-7.5 QD2 LEU 55 - HA ILE 80 far 0 81 0 - 6.7-8.6 QG1 VAL 49 - HA ILE 80 far 0 95 0 - 7.7-8.9 QD1 LEU 59 - HA ILE 80 far 0 65 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4068 from cnoeabs.peaks (1.27, 3.64, 66.48 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 * QD1 ILE 80 + HA ILE 80 OK 99 100 100 99 3.8-3.9 2.1/4067=59, 2.1/4066=49...(23) HG LEU 54 - HA ILE 80 far 0 93 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (8.37, 1.92, 39.17 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HB ILE 80 OK 100 100 100 100 2.5-2.7 3.9=100 H SER 74 - HB ILE 80 far 0 63 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (3.64, 1.92, 39.17 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 46 - HB ILE 80 far 0 100 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (1.92, 1.92, 39.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 80 + HB ILE 80 OK 100 100 - 100 Peak 4072 from cnoeabs.peaks (1.27, 1.92, 39.17 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 80 + HB ILE 80 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (2.16, 1.92, 39.17 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HB ILE 80 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 73 - HB ILE 80 far 0 65 0 - 8.6-11.9 HB VAL 49 - HB ILE 80 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (0.87, 1.92, 39.17 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 80 + HB ILE 80 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 114 - HB ILE 80 far 0 89 0 - 8.4-9.5 QD2 LEU 55 - HB ILE 80 far 0 81 0 - 8.7-10.6 QG1 VAL 49 - HB ILE 80 far 0 95 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (1.27, 1.92, 39.17 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HB ILE 80 OK 100 100 100 100 2.2-2.5 3.2=100 QG2 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (8.37, 1.27, 19.03 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 80 + QG2 ILE 80 OK 100 100 100 100 3.8-3.8 4.0=100 H THR 95 - QG2 ILE 80 far 0 71 0 - 8.5-9.5 H SER 74 - QG2 ILE 80 far 0 63 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4077 from cnoeabs.peaks (3.64, 1.27, 19.03 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 HA LYS 46 - QG2 ILE 80 far 15 100 15 - 4.7-6.2 HA LEU 111 - QG2 ILE 80 far 0 60 0 - 8.8-10.0 HA LEU 41 - QG2 ILE 80 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (1.92, 1.27, 19.03 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 81 + QG2 ILE 80 OK 35 93 45 85 4.3-5.2 3.0/7409=31, 4112/4.4=26...(18) HB2 LEU 84 - QG2 ILE 80 poor 18 85 25 85 4.2-6.1 3.1/7402=46, 3.1/8356=38...(11) HB2 ARG 85 - QG2 ILE 80 far 0 71 0 - 7.2-8.2 HB3 ARG 85 - QG2 ILE 80 far 0 71 0 - 7.3-8.8 HB2 LYS 109 - QG2 ILE 80 far 0 92 0 - 7.4-8.7 HB3 GLU 73 - QG2 ILE 80 far 0 97 0 - 8.1-11.1 HB2 GLU 64 - QG2 ILE 80 far 0 92 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (1.27, 1.27, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 80 + QG2 ILE 80 OK 100 100 - 100 Peak 4080 from cnoeabs.peaks (2.16, 1.27, 19.03 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 HB2 GLU 73 - QG2 ILE 80 far 0 65 0 - 8.4-11.4 HB VAL 49 - QG2 ILE 80 far 0 73 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (0.87, 1.27, 19.03 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 114 - QG2 ILE 80 far 0 89 0 - 5.4-6.4 QD2 LEU 55 - QG2 ILE 80 far 0 81 0 - 6.9-8.7 QG1 VAL 49 - QG2 ILE 80 far 0 95 0 - 8.0-9.0 QD2 LEU 41 - QG2 ILE 80 far 0 83 0 - 8.1-10.5 QD1 LEU 59 - QG2 ILE 80 far 0 65 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (1.27, 1.27, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 80 + QG2 ILE 80 OK 100 100 - 100 Reference assignment not found: QD1 ILE 80 - QG2 ILE 80 Peak 4083 from cnoeabs.peaks (8.37, 2.16, 29.65 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.9-3.1 1159=100, 1160/1.8=84...(17) H SER 74 + HB2 GLU 73 OK 33 34 100 99 3.7-4.1 4.2=95, 349/1.8=54...(6) H ILE 80 - HB2 GLU 73 far 0 65 0 - 9.1-12.1 H SER 74 - HG12 ILE 80 far 0 63 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (3.64, 2.16, 29.65 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.5-3.1 4.0=100 HA LYS 46 + HG12 ILE 80 OK 90 100 100 90 4.7-6.0 4098/2.1=44, 4091/1.8=33...(9) HD2 PRO 70 - HG12 ILE 80 far 0 71 0 - 8.9-10.7 HA LYS 46 - HB2 GLU 73 far 0 65 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 4085 from cnoeabs.peaks (1.92, 2.16, 29.65 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: * HB ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 73 + HB2 GLU 73 OK 59 59 100 100 1.8-1.8 1.8=100 HB3 MET 11 - HB3 GLU 15 far 3 64 5 - 4.2-10.7 HB2 ARG 81 - HG12 ILE 80 far 0 93 0 - 5.8-7.3 HB2 LEU 84 - HG12 ILE 80 far 0 85 0 - 7.6-10.2 HB3 GLU 73 - HG12 ILE 80 far 0 97 0 - 8.2-12.1 HB2 GLU 38 - HB3 GLU 15 far 0 49 0 - 8.3-11.1 HB ILE 80 - HB2 GLU 73 far 0 65 0 - 8.6-11.9 HB ILE 22 - HB3 GLU 15 far 0 58 0 - 9.9-11.7 HB3 PRO 30 - HB3 GLU 15 far 0 39 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (1.27, 2.16, 29.65 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 19 - HB3 GLU 15 far 6 61 10 - 5.1-7.4 QD1 ILE 80 - HB2 GLU 73 far 0 65 0 - 5.9-8.9 QG2 ILE 80 - HB2 GLU 73 far 0 65 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (2.16, 2.16, 29.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HG12 ILE 80 OK 100 100 - 100 HB3 GLU 15 + HB3 GLU 15 OK 38 38 - 100 HB2 GLU 73 + HB2 GLU 73 OK 35 35 - 100 Peak 4088 from cnoeabs.peaks (0.87, 2.16, 29.65 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 41 - HB3 GLU 15 far 0 48 0 - 6.2-8.2 QD2 LEU 114 - HG12 ILE 80 far 0 89 0 - 7.2-9.1 QG1 VAL 49 - HG12 ILE 80 far 0 95 0 - 7.3-8.7 QD2 LEU 55 - HG12 ILE 80 far 0 81 0 - 8.8-10.6 HG13 ILE 80 - HB2 GLU 73 far 0 65 0 - 9.2-12.7 QD2 LEU 41 - HG12 ILE 80 far 0 83 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (1.27, 2.16, 29.65 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 THR 19 - HB3 GLU 15 far 6 60 10 - 5.1-7.4 QD1 ILE 80 - HB2 GLU 73 far 0 65 0 - 5.9-8.9 QG2 ILE 80 - HB2 GLU 73 far 0 65 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (8.37, 0.87, 29.65 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HG13 ILE 80 OK 100 100 100 100 1.9-3.6 1160=100, 1159/1.8=95...(15) H SER 74 - HG13 ILE 80 far 0 63 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (3.64, 0.87, 29.65 ppm; 4.82 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.5-3.3 4.0=100 HA LYS 46 + HG13 ILE 80 OK 81 100 90 90 4.2-6.4 4098/2.1=46, 4084/1.8=40...(7) HD2 PRO 70 - HG13 ILE 80 far 0 71 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (1.92, 0.87, 29.65 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 81 + HG13 ILE 80 OK 25 93 30 89 5.6-7.3 ~7409=34, 7438/2.1=31...(12) HB2 LEU 84 - HG13 ILE 80 far 0 85 0 - 7.7-9.9 HB3 GLU 73 - HG13 ILE 80 far 0 97 0 - 8.1-12.3 Violated in 0 structures by 0.00 A. Peak 4093 from cnoeabs.peaks (1.27, 0.87, 29.65 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (2.16, 0.87, 29.65 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HG13 ILE 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 49 - HG13 ILE 80 far 0 73 0 - 7.6-9.4 HB2 GLU 73 - HG13 ILE 80 far 0 65 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (0.87, 0.87, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 80 + HG13 ILE 80 OK 100 100 - 100 Peak 4096 from cnoeabs.peaks (1.27, 0.87, 29.65 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (8.37, 1.27, 14.08 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + QD1 ILE 80 OK 100 100 100 100 3.4-3.6 1159/2.1=73, 1160/2.1=68...(20) H SER 74 - QD1 ILE 80 far 0 63 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (3.64, 1.27, 14.08 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 80 + QD1 ILE 80 OK 100 100 100 100 3.8-3.9 4.1=78, 4067/2.1=77...(25) HA LYS 46 + QD1 ILE 80 OK 97 100 100 97 3.1-4.1 6860/7417=47...(15) HD2 PRO 70 - QD1 ILE 80 far 0 71 0 - 8.5-10.1 HA LEU 41 - QD1 ILE 80 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (1.92, 1.27, 14.08 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.2-2.5 3.2=100 HB2 ARG 81 - QD1 ILE 80 far 0 93 0 - 5.3-6.3 HB3 GLU 73 - QD1 ILE 80 far 0 97 0 - 5.7-8.6 HB2 LEU 84 - QD1 ILE 80 far 0 85 0 - 6.9-8.9 HB2 LYS 109 - QD1 ILE 80 far 0 92 0 - 8.9-10.5 HB2 ARG 85 - QD1 ILE 80 far 0 71 0 - 9.5-10.3 HB3 ARG 85 - QD1 ILE 80 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (1.27, 1.27, 14.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + QD1 ILE 80 OK 100 100 - 100 Reference assignment not found: QG2 ILE 80 - QD1 ILE 80 Peak 4101 from cnoeabs.peaks (2.16, 1.27, 14.08 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 73 - QD1 ILE 80 far 0 65 0 - 5.9-8.9 HB VAL 49 - QD1 ILE 80 far 0 73 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 4102 from cnoeabs.peaks (0.87, 1.27, 14.08 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 114 - QD1 ILE 80 far 0 89 0 - 6.8-7.8 QG1 VAL 49 - QD1 ILE 80 far 0 95 0 - 7.2-8.5 QD2 LEU 41 - QD1 ILE 80 far 0 83 0 - 8.5-10.7 QD2 LEU 55 - QD1 ILE 80 far 0 81 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 4103 from cnoeabs.peaks (1.27, 1.27, 14.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 80 + QD1 ILE 80 OK 100 100 - 100 Peak 4104 from cnoeabs.peaks (9.06, 3.99, 60.41 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA ARG 81 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (3.99, 3.99, 60.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HA ARG 81 OK 100 100 - 100 Peak 4106 from cnoeabs.peaks (1.91, 3.99, 60.41 ppm; 3.22 A): 4 out of 5 assignments used, quality = 1.00: * HB2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 84 + HA ARG 81 OK 97 100 100 97 2.0-4.5 1.8/6136=45, 3.1/7433=43...(19) HB ILE 80 + HA ARG 81 OK 81 93 100 87 4.0-4.3 5740/2.9=34, 2.1/7409=33...(16) HG LEU 84 + HA ARG 81 OK 81 83 100 97 2.0-3.7 2.1/7433=56, 3.0/6136=36...(20) HB2 GLU 64 - HA ARG 81 far 0 60 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (2.05, 3.99, 60.41 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (1.58, 3.99, 60.41 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-3.2 4.0=97, 3.0/4145=49...(20) * HG2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.4-3.8 4.0=97, 3.0/4145=49...(18) Violated in 0 structures by 0.00 A. Peak 4109 from cnoeabs.peaks (1.58, 3.99, 60.41 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-3.2 4.0=97, 3.0/4145=49...(20) HG2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.4-3.8 4.0=97, 3.0/4145=49...(18) Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (3.20, 3.99, 60.41 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.0-4.5 4.7=100 HB3 PHE 83 + HA ARG 81 OK 70 99 85 84 5.0-7.1 5759/1687=58...(5) Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (3.13, 3.99, 60.41 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 81 + HA ARG 81 OK 100 100 100 100 3.4-4.8 4.7=100 HB3 CYS 52 - HA ARG 81 far 0 93 0 - 8.8-10.7 HB3 ASP 100 - HA ARG 81 far 0 93 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (9.06, 1.91, 29.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.1-2.5 4.0=84, 1165/1.8=74...(20) H ARG 81 - HB3 GLU 73 far 0 99 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (3.99, 1.91, 29.62 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4114 from cnoeabs.peaks (1.91, 1.91, 29.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 81 + HB2 ARG 81 OK 100 100 - 100 HB3 GLU 73 + HB3 GLU 73 OK 99 99 - 100 Peak 4115 from cnoeabs.peaks (2.05, 1.91, 29.62 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 70 - HB3 GLU 73 far 0 95 0 - 8.5-11.2 HG2 GLU 64 - HB2 ARG 81 far 0 83 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (1.58, 1.91, 29.62 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 81 - HB3 GLU 73 far 0 99 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (1.58, 1.91, 29.62 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 81 - HB3 GLU 73 far 0 99 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (3.20, 1.91, 29.62 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 1.9-3.7 3.5=100 HB3 PHE 83 - HB2 ARG 81 far 0 99 0 - 6.6-8.4 HD2 ARG 71 - HB3 GLU 73 far 0 81 0 - 8.3-11.9 HD2 ARG 81 - HB3 GLU 73 far 0 99 0 - 8.4-14.1 HD3 ARG 71 - HB3 GLU 73 far 0 90 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (3.13, 1.91, 29.62 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 CYS 76 + HB3 GLU 73 OK 20 88 30 77 3.8-8.1 6082/3.0=36, ~6080=32...(4) HB3 CYS 52 - HB2 ARG 81 far 0 93 0 - 8.7-10.6 HB3 CYS 76 - HB2 ARG 81 far 0 90 0 - 9.0-10.5 HD3 ARG 81 - HB3 GLU 73 far 0 99 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (9.06, 2.05, 29.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (3.99, 2.05, 29.62 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.4-2.9 3.0=100 HA PHE 107 - HB2 GLN 105 far 0 32 0 - 7.2-8.3 HA THR 62 - HB2 GLU 56 far 0 93 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4122 from cnoeabs.peaks (1.91, 2.05, 29.62 ppm; 3.35 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 84 + HB3 ARG 81 OK 32 100 35 93 4.0-6.7 6135/3.0=35, ~6136=25...(20) HB ILE 80 - HB3 ARG 81 poor 18 93 25 75 4.0-5.5 5740/1165=31, ~7409=21...(13) HG LEU 84 - HB3 ARG 81 far 8 83 10 - 4.6-6.2 HG LEU 55 - HB2 GLU 56 far 0 64 0 - 5.1-6.2 HG LEU 58 - HB2 GLU 56 far 0 64 0 - 6.9-9.2 HB2 GLU 64 - HB3 ARG 81 far 0 60 0 - 7.2-12.4 HB VAL 50 - HB2 GLU 56 far 0 66 0 - 8.4-11.4 HB3 GLU 64 - HB3 ARG 81 far 0 65 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (2.05, 2.05, 29.62 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HB3 ARG 81 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 86 86 - 100 HB2 GLN 105 + HB2 GLN 105 OK 22 22 - 100 Peak 4124 from cnoeabs.peaks (1.58, 2.05, 29.62 ppm; 3.96 A): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 + HB2 GLU 56 OK 67 68 100 98 3.8-4.8 1.8/3528=30, 3521=29...(27) HG2 ARG 57 + HB2 GLU 56 OK 28 94 40 74 3.9-7.6 1041/259=46, 2.9/4127=14...(8) Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.58, 2.05, 29.62 ppm; 3.96 A): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 + HB2 GLU 56 OK 67 68 100 98 3.8-4.8 1.8/3528=30, 3521=29...(27) HG2 ARG 57 + HB2 GLU 56 OK 28 94 40 74 3.9-7.6 1041/259=46, 2.9/4127=14...(8) Violated in 0 structures by 0.00 A. Peak 4126 from cnoeabs.peaks (3.20, 2.05, 29.62 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.0-4.0 3.5=100 HD2 ARG 53 + HB2 GLU 56 OK 24 61 70 56 3.9-6.8 5.3/6066=25...(5) HB3 PHE 83 - HB3 ARG 81 far 0 99 0 - 7.0-8.6 HB3 PHE 83 - HB2 GLU 56 far 0 91 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 4127 from cnoeabs.peaks (3.13, 2.05, 29.62 ppm; 4.53 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.5-4.0 3.5=100 HD3 ARG 57 + HB2 GLU 56 OK 51 92 70 80 2.8-6.6 1044/259=53, 3342/1.8=16...(8) HB3 CYS 52 + HB2 GLU 56 OK 25 84 65 47 4.8-6.7 7151/7027=11...(9) HB3 ASP 100 - HB2 GLN 105 far 5 32 15 - 3.2-6.8 HB2 PHE 107 - HB2 GLN 105 far 0 28 0 - 8.0-9.6 HB3 CYS 52 - HB3 ARG 81 far 0 93 0 - 8.7-11.3 HB3 ASP 100 - HB3 ARG 81 far 0 93 0 - 9.8-12.9 HB3 CYS 76 - HB3 ARG 81 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (9.06, 1.58, 29.66 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.6-4.5 1165/2.9=73, 4112/2.9=73...(14) * H ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.6-4.6 1165/2.9=73, 4112/2.9=73...(13) Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (3.99, 1.58, 29.66 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.1-3.2 4.0=100 * HA ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (1.91, 1.58, 29.66 ppm; 3.20 A): 3 out of 13 assignments used, quality = 1.00: * HB2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 84 + HG3 ARG 81 OK 35 100 55 63 2.7-6.5 6135/4.0=25, 3.1/8517=15...(10) HB2 LEU 84 - HG2 ARG 81 poor 20 100 20 - 4.3-7.5 HG LEU 84 - HG3 ARG 81 poor 16 83 30 65 3.6-6.1 2.1/8517=18, 7492/4.0=17...(12) HB ILE 80 - HG3 ARG 81 poor 14 93 30 50 3.5-6.4 5740/4.9=20, ~7438=9...(10) HB ILE 80 - HG2 ARG 81 poor 14 93 30 50 3.5-6.6 5740/4.9=20, ~7438=9...(10) HG LEU 84 - HG2 ARG 81 far 4 83 5 - 4.6-7.0 HB2 GLU 64 - HG3 ARG 81 far 0 60 0 - 7.6-13.4 HB3 GLU 64 - HG2 ARG 81 far 0 65 0 - 8.6-13.9 HB2 GLU 64 - HG2 ARG 81 far 0 60 0 - 9.3-13.4 HB3 GLU 64 - HG3 ARG 81 far 0 65 0 - 9.3-13.9 HB3 GLU 73 - HG2 ARG 81 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (2.05, 1.58, 29.66 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 64 - HG3 ARG 81 far 0 83 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 * HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Peak 4133 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Reference assignment not found: HG3 ARG 81 - HG2 ARG 81 Peak 4134 from cnoeabs.peaks (3.20, 1.58, 29.66 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 83 - HG3 ARG 81 far 0 99 0 - 7.0-9.3 HB3 PHE 83 - HG2 ARG 81 far 0 99 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (3.13, 1.58, 29.66 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 76 - HG2 ARG 81 far 0 90 0 - 8.3-13.1 HB3 ASP 100 - HG3 ARG 81 far 0 93 0 - 8.5-12.8 HB3 ASP 100 - HG2 ARG 81 far 0 93 0 - 8.8-12.8 HB3 CYS 52 - HG3 ARG 81 far 0 93 0 - 9.6-12.6 HB3 CYS 76 - HG3 ARG 81 far 0 90 0 - 9.8-12.9 HB3 CYS 52 - HG2 ARG 81 far 0 93 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (9.06, 1.58, 29.66 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.6-4.5 1165/2.9=73, 4112/2.9=73...(14) H ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.6-4.6 1165/2.9=73, 4112/2.9=73...(13) Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (3.99, 1.58, 29.66 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.1-3.2 4.0=100 HA ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (1.91, 1.58, 29.66 ppm; 3.20 A): 3 out of 13 assignments used, quality = 1.00: HB2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 84 + HG3 ARG 81 OK 35 100 55 63 2.7-6.5 6135/4.0=25, 3.1/8517=15...(10) HB2 LEU 84 - HG2 ARG 81 poor 20 100 20 - 4.3-7.5 HG LEU 84 - HG3 ARG 81 poor 16 83 30 65 3.6-6.1 2.1/8517=18, 7492/4.0=17...(12) HB ILE 80 - HG3 ARG 81 poor 14 93 30 50 3.5-6.4 5740/4.9=20, ~7438=9...(10) HB ILE 80 - HG2 ARG 81 poor 14 93 30 50 3.5-6.6 5740/4.9=20, ~7438=9...(10) HG LEU 84 - HG2 ARG 81 far 4 83 5 - 4.6-7.0 HB2 GLU 64 - HG3 ARG 81 far 0 60 0 - 7.6-13.4 HB3 GLU 64 - HG2 ARG 81 far 0 65 0 - 8.6-13.9 HB2 GLU 64 - HG2 ARG 81 far 0 60 0 - 9.3-13.4 HB3 GLU 64 - HG3 ARG 81 far 0 65 0 - 9.3-13.9 HB3 GLU 73 - HG2 ARG 81 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4139 from cnoeabs.peaks (2.05, 1.58, 29.66 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 64 - HG3 ARG 81 far 0 83 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Reference assignment not found: HG2 ARG 81 - HG3 ARG 81 Peak 4141 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Peak 4142 from cnoeabs.peaks (3.20, 1.58, 29.66 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 83 - HG3 ARG 81 far 0 99 0 - 7.0-9.3 HB3 PHE 83 - HG2 ARG 81 far 0 99 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (3.13, 1.58, 29.66 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 76 - HG2 ARG 81 far 0 90 0 - 8.3-13.1 HB3 ASP 100 - HG3 ARG 81 far 0 93 0 - 8.5-12.8 HB3 ASP 100 - HG2 ARG 81 far 0 93 0 - 8.8-12.8 HB3 CYS 52 - HG3 ARG 81 far 0 93 0 - 9.6-12.6 HB3 CYS 76 - HG3 ARG 81 far 0 90 0 - 9.8-12.9 HB3 CYS 52 - HG2 ARG 81 far 0 93 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (9.06, 3.20, 43.31 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.2-4.8 1165/3.5=74, 4112/3.5=74...(15) Violated in 5 structures by 0.01 A. Peak 4145 from cnoeabs.peaks (3.99, 3.20, 43.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.0-4.5 4.7=92, 2.9/4144=61...(22) Violated in 0 structures by 0.00 A. Peak 4146 from cnoeabs.peaks (1.91, 3.20, 43.31 ppm; 3.48 A): 2 out of 14 assignments used, quality = 1.00: * HB2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 1.9-3.7 3.5=98, 4154/1.8=73...(10) HB ILE 80 + HD2 ARG 81 OK 24 93 40 64 2.9-6.6 5740/4144=26...(12) HB2 LEU 84 - HD2 ARG 81 poor 17 100 25 69 2.9-8.2 6135/4145=27, ~8518=18...(13) HG LEU 84 - HD2 ARG 81 poor 15 83 25 73 4.0-7.6 ~8518=26, 7492/4.7=18...(17) HB VAL 50 - HD2 ARG 53 far 0 37 0 - 6.2-8.3 HB2 GLU 64 - HD2 ARG 81 far 0 60 0 - 6.9-13.8 HB3 GLU 73 - HD2 ARG 71 far 0 48 0 - 8.3-11.9 HG LEU 55 - HD2 ARG 53 far 0 35 0 - 8.3-11.6 HB3 GLU 73 - HD2 ARG 81 far 0 100 0 - 8.4-14.1 HB3 GLU 73 - HD3 ARG 71 far 0 55 0 - 8.4-12.1 HB3 GLU 64 - HD2 ARG 81 far 0 65 0 - 8.5-15.2 HB2 LEU 21 - HD2 ARG 53 far 0 44 0 - 9.2-11.9 HB2 LYS 109 - HD2 ARG 81 far 0 60 0 - 9.8-16.3 HB2 GLU 28 - HD2 ARG 53 far 0 57 0 - 9.9-14.9 Violated in 2 structures by 0.01 A. Peak 4147 from cnoeabs.peaks (2.05, 3.20, 43.31 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.0-4.0 3.5=100 HB2 GLU 56 - HD2 ARG 53 poor 15 51 30 - 3.9-6.8 HG3 PRO 70 - HD3 ARG 71 poor 10 51 20 - 4.8-8.1 HG3 PRO 70 - HD2 ARG 71 far 7 44 15 - 4.9-7.7 HB ILE 63 - HD2 ARG 53 far 0 51 0 - 5.8-10.6 HB2 ARG 57 - HD2 ARG 53 far 0 41 0 - 6.8-9.4 HG2 GLU 64 - HD2 ARG 81 far 0 83 0 - 9.2-15.2 Violated in 1 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (1.58, 3.20, 43.31 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 57 - HD2 ARG 53 far 0 57 0 - 5.8-10.7 HG12 ILE 63 - HD2 ARG 53 far 0 38 0 - 6.0-10.4 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (1.58, 3.20, 43.31 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 57 - HD2 ARG 53 far 0 57 0 - 5.8-10.7 HG12 ILE 63 - HD2 ARG 53 far 0 38 0 - 6.0-10.4 Violated in 0 structures by 0.00 A. Peak 4150 from cnoeabs.peaks (3.20, 3.20, 43.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HD2 ARG 81 OK 100 100 - 100 HD3 ARG 71 + HD3 ARG 71 OK 46 46 - 100 HD2 ARG 71 + HD2 ARG 71 OK 34 34 - 100 HD2 ARG 53 + HD2 ARG 53 OK 34 34 - 100 Peak 4151 from cnoeabs.peaks (3.13, 3.20, 43.31 ppm; 2.43 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 52 - HD2 ARG 53 far 7 49 15 - 2.7-8.0 HD3 ARG 57 - HD2 ARG 53 far 0 56 0 - 5.3-9.3 HB3 CYS 76 - HD2 ARG 71 far 0 39 0 - 6.8-10.8 HB3 ASP 100 - HD2 ARG 81 far 0 93 0 - 7.7-14.7 HB3 CYS 76 - HD3 ARG 71 far 0 45 0 - 8.0-11.5 HB3 CYS 76 - HD2 ARG 81 far 0 90 0 - 9.1-12.4 HB3 CYS 52 - HD2 ARG 81 far 0 93 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (9.06, 3.13, 43.31 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.4-5.0 1169=97, 4144/1.8=85...(9) Violated in 6 structures by 0.01 A. Peak 4153 from cnoeabs.peaks (3.99, 3.13, 43.31 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 81 + HD3 ARG 81 OK 100 100 100 100 3.4-4.8 4.7=100 HA LEU 117 - HD2 ARG 92 far 0 50 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4154 from cnoeabs.peaks (1.91, 3.13, 43.31 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.99: * HB2 ARG 81 + HD3 ARG 81 OK 99 100 100 99 2.1-3.7 3.5=95, 4146/1.8=45...(7) HB ILE 80 - HD3 ARG 81 far 14 93 15 - 3.2-7.1 HB2 LEU 84 - HD3 ARG 81 far 5 100 5 - 4.5-8.5 HG LEU 84 - HD3 ARG 81 far 0 83 0 - 5.7-8.1 HB2 GLU 64 - HD3 ARG 81 far 0 60 0 - 6.5-14.5 HB3 GLU 64 - HD3 ARG 81 far 0 65 0 - 8.2-15.3 HB3 GLU 73 - HD3 ARG 81 far 0 100 0 - 9.6-15.3 HG LEU 55 - HD2 ARG 92 far 0 31 0 - 9.7-15.4 Violated in 6 structures by 0.03 A. Peak 4155 from cnoeabs.peaks (2.05, 3.13, 43.31 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.5-4.0 3.5=100 HG2 GLU 64 - HD3 ARG 81 far 0 83 0 - 8.4-15.4 HB ILE 63 - HD3 ARG 81 far 0 96 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (1.58, 3.13, 43.31 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 124 - HD2 ARG 92 far 0 26 0 - 7.5-15.2 HG12 ILE 124 - HD3 ARG 92 far 0 25 0 - 8.8-14.6 HG12 ILE 63 - HD3 ARG 81 far 0 78 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (1.58, 3.13, 43.31 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 124 - HD2 ARG 92 far 0 26 0 - 7.5-15.2 HG12 ILE 124 - HD3 ARG 92 far 0 25 0 - 8.8-14.6 HG12 ILE 63 - HD3 ARG 81 far 0 78 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 4158 from cnoeabs.peaks (3.20, 3.13, 43.31 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD3 ARG 81 far 0 99 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (3.13, 3.13, 43.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 81 + HD3 ARG 81 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 39 39 - 100 HD3 ARG 92 + HD3 ARG 92 OK 37 37 - 100 Peak 4160 from cnoeabs.peaks (8.45, 4.54, 58.64 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HA GLU 82 OK 100 100 100 100 2.7-2.9 2.9=100 H ILE 63 - HA GLU 82 far 0 98 0 - 7.1-9.1 H LEU 51 - HA GLU 82 far 0 73 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4161 from cnoeabs.peaks (4.54, 4.54, 58.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 82 + HA GLU 82 OK 100 100 - 100 Peak 4162 from cnoeabs.peaks (2.34, 4.54, 58.64 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HB2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HA GLU 82 far 0 73 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (2.34, 4.54, 58.64 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HA GLU 82 far 0 73 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (2.52, 4.54, 58.64 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.3-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (2.95, 4.54, 58.64 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.3-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 4166 from cnoeabs.peaks (8.45, 2.34, 28.65 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.1-2.7 3.7=100 H GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.5 3.7=100 H ILE 63 - HB3 GLU 82 far 5 98 5 - 5.7-8.7 H LEU 51 - HB2 GLU 82 far 0 73 0 - 7.3-9.7 H ILE 63 - HB2 GLU 82 far 0 98 0 - 7.4-9.0 H LEU 51 - HB3 GLU 82 far 0 73 0 - 7.6-9.7 H LEU 51 - HG2 PRO 70 far 0 69 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (4.54, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.0-3.2 6122=43, 6119/3.7=41...(12) HA ASN 79 + HB3 GLU 82 OK 93 100 100 93 2.2-4.1 6120=43, 6119/3.7=41...(12) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 * HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Peak 4169 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Reference assignment not found: HB3 GLU 82 - HB2 GLU 82 Peak 4170 from cnoeabs.peaks (2.52, 2.34, 28.65 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 46 - HG2 PRO 70 far 0 76 0 - 7.5-11.7 HG2 GLU 82 - HG2 PRO 70 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (2.95, 2.34, 28.65 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 82 - HG2 PRO 70 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4172 from cnoeabs.peaks (8.45, 2.34, 28.65 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: H GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.1-2.7 3.7=100 * H GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.5 3.7=100 H ILE 63 - HB3 GLU 82 far 5 98 5 - 5.7-8.7 H LEU 51 - HB2 GLU 82 far 0 73 0 - 7.3-9.7 H ILE 63 - HB2 GLU 82 far 0 98 0 - 7.4-9.0 H LEU 51 - HB3 GLU 82 far 0 73 0 - 7.6-9.7 H LEU 51 - HG2 PRO 70 far 0 69 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 4173 from cnoeabs.peaks (4.54, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: * HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.0-3.2 6122=43, 6119/3.7=41...(12) HA ASN 79 + HB3 GLU 82 OK 93 100 100 93 2.2-4.1 6120=43, 6119/3.7=41...(12) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Reference assignment not found: HB2 GLU 82 - HB3 GLU 82 Peak 4175 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Peak 4176 from cnoeabs.peaks (2.52, 2.34, 28.65 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 46 - HG2 PRO 70 far 0 76 0 - 7.5-11.7 HG2 GLU 82 - HG2 PRO 70 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (2.95, 2.34, 28.65 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 82 - HG2 PRO 70 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4178 from cnoeabs.peaks (8.45, 2.52, 35.00 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.9-4.6 1174=100, 1175/1.8=96...(12) H ILE 63 - HG2 GLU 82 far 15 98 15 - 6.2-7.9 H LEU 51 - HG2 GLU 82 far 0 73 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 4179 from cnoeabs.peaks (4.54, 2.52, 35.00 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.3-3.9 4.1=100 HA ASN 79 + HG2 GLU 82 OK 95 100 100 95 3.3-5.1 6119/1174=54...(10) Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (2.34, 2.52, 35.00 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HB2 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HG2 GLU 82 far 0 73 0 - 7.2-10.2 HB2 LEU 54 - HG2 GLU 82 far 0 98 0 - 9.5-12.5 HG2 PRO 70 - HG2 GLU 82 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (2.34, 2.52, 35.00 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HG2 GLU 82 far 0 73 0 - 7.2-10.2 HB2 LEU 54 - HG2 GLU 82 far 0 98 0 - 9.5-12.5 HG2 PRO 70 - HG2 GLU 82 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4182 from cnoeabs.peaks (2.52, 2.52, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HG2 GLU 82 OK 100 100 - 100 Peak 4183 from cnoeabs.peaks (2.95, 2.52, 35.00 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4184 from cnoeabs.peaks (8.45, 2.95, 35.00 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HG3 GLU 82 OK 100 100 100 100 3.5-4.5 1175=100, 1174/1.8=91...(11) H ILE 63 - HG3 GLU 82 far 15 98 15 - 6.0-7.9 H LEU 51 - HG3 GLU 82 far 0 73 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (4.54, 2.95, 35.00 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.9 4.1=100 HA ASN 79 + HG3 GLU 82 OK 93 100 100 93 3.0-4.9 6119/1175=53...(9) Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (2.34, 2.95, 35.00 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 56 - HG3 GLU 82 far 0 73 0 - 7.3-9.4 HB2 LEU 54 - HG3 GLU 82 far 0 98 0 - 9.4-12.2 HG2 PRO 70 - HG3 GLU 82 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4187 from cnoeabs.peaks (2.34, 2.95, 35.00 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 56 - HG3 GLU 82 far 0 73 0 - 7.3-9.4 HB2 LEU 54 - HG3 GLU 82 far 0 98 0 - 9.4-12.2 HG2 PRO 70 - HG3 GLU 82 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (2.52, 2.95, 35.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4189 from cnoeabs.peaks (2.95, 2.95, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HG3 GLU 82 OK 100 100 - 100 Peak 4190 from cnoeabs.peaks (7.84, 4.15, 61.33 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA PHE 83 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 88 - HA PHE 83 far 0 93 0 - 5.7-6.4 H ASN 79 - HA PHE 83 far 0 99 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (4.15, 4.15, 61.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 83 + HA PHE 83 OK 100 100 - 100 Peak 4192 from cnoeabs.peaks (3.52, 4.15, 61.33 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 83 + HA PHE 83 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 84 + HA PHE 83 OK 88 90 100 97 4.7-4.8 6150/6148=41...(14) Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (3.21, 4.15, 61.33 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + HA PHE 83 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 81 - HA PHE 83 far 0 99 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (7.11, 4.15, 61.33 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + HA PHE 83 OK 100 100 100 100 2.2-3.4 3.7=100 H LEU 93 - HA PHE 83 far 0 78 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4197 from cnoeabs.peaks (7.84, 3.52, 38.12 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.1-3.3 1178=100, 1179/1.8=88...(11) H ASN 79 - HB2 PHE 83 far 0 99 0 - 6.9-9.3 H GLY 88 - HB2 PHE 83 far 0 93 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (4.15, 3.52, 38.12 ppm; 4.26 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 63 - HB2 PHE 83 far 0 97 0 - 6.0-9.2 HB2 SER 113 - HB2 PHE 83 far 0 100 0 - 6.7-9.7 HA GLU 56 - HB2 PHE 83 far 0 81 0 - 7.1-10.6 HA ALA 98 - HB2 PHE 83 far 0 97 0 - 7.2-10.4 HA SER 78 - HB2 PHE 83 far 0 83 0 - 8.2-10.3 HB3 SER 78 - HB2 PHE 83 far 0 81 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (3.52, 3.52, 38.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 83 + HB2 PHE 83 OK 100 100 - 100 Peak 4200 from cnoeabs.peaks (3.21, 3.52, 38.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + HB2 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 81 - HB2 PHE 83 far 0 99 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (7.11, 3.52, 38.12 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.3-2.7 2.5=100 HE ARG 53 - HB2 PHE 83 far 0 76 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (7.84, 3.21, 38.12 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.1-3.2 1179=100, 1178/1.8=89...(12) H ASN 79 - HB3 PHE 83 far 0 99 0 - 6.9-8.4 H GLY 88 - HB3 PHE 83 far 0 93 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (4.15, 3.21, 38.12 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 113 - HB3 PHE 83 far 0 100 0 - 7.0-9.6 HA ILE 63 - HB3 PHE 83 far 0 97 0 - 7.0-8.4 HA GLU 56 - HB3 PHE 83 far 0 81 0 - 7.6-10.0 HA ALA 98 - HB3 PHE 83 far 0 97 0 - 7.7-9.9 HA SER 78 - HB3 PHE 83 far 0 83 0 - 8.1-9.6 HB3 SER 78 - HB3 PHE 83 far 0 81 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (3.52, 3.21, 38.12 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 83 + HB3 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 84 + HB3 PHE 83 OK 48 90 60 88 4.5-5.7 2.9/5759=42, 7475/2.5=34...(9) HB2 PHE 96 - HB3 PHE 83 far 0 100 0 - 9.6-11.9 HB2 ASP 47 - HB3 PHE 83 far 0 68 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4207 from cnoeabs.peaks (3.21, 3.21, 38.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + HB3 PHE 83 OK 100 100 - 100 Peak 4210 from cnoeabs.peaks (7.11, 3.21, 38.12 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.3-2.7 2.5=100 HE ARG 53 - HB3 PHE 83 far 0 76 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (8.49, 3.50, 57.68 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4233 from cnoeabs.peaks (3.50, 3.50, 57.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 4234 from cnoeabs.peaks (1.90, 3.50, 57.68 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 84 + HA LEU 84 OK 92 92 100 100 2.8-3.6 2.1/4237=78, 4.3=60...(19) HB2 ARG 81 - HA LEU 84 far 0 100 0 - 7.4-8.1 HB ILE 80 - HA LEU 84 far 0 85 0 - 7.4-8.9 HG LEU 55 - HA LEU 84 far 0 85 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (1.31, 3.50, 57.68 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG CYS 87 + HA LEU 84 OK 77 100 85 91 2.0-6.1 3.4/6153=41, 3.4/6152=38...(10) HG LEU 54 - HA LEU 84 far 0 60 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.89, 3.50, 57.68 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-3.6 2.1/4237=78, 4.3=60...(19) HB2 LEU 84 + HA LEU 84 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 ARG 81 - HA LEU 84 far 0 83 0 - 7.4-8.1 HG LEU 55 - HA LEU 84 far 0 100 0 - 7.7-9.2 HB3 LYS 109 - HA LEU 84 far 0 78 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4237 from cnoeabs.peaks (0.14, 3.50, 57.68 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 84 + HA LEU 84 OK 99 100 100 99 2.0-2.4 3.9=54, 1188/2.9=36...(26) QD2 LEU 51 - HA LEU 84 far 0 83 0 - 5.0-7.5 QG1 VAL 110 - HA LEU 84 far 0 100 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (0.75, 3.50, 57.68 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 3.8-4.0 3.9=100 QD2 LEU 93 + HA LEU 84 OK 59 99 80 75 4.5-8.8 8522/6153=32...(7) QD1 LEU 91 - HA LEU 84 far 0 100 0 - 5.8-9.5 QG2 ILE 63 - HA LEU 84 far 0 95 0 - 8.7-9.9 QG2 VAL 66 - HA LEU 84 far 0 71 0 - 9.0-10.6 QD1 LEU 114 - HA LEU 84 far 0 73 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.49, 1.90, 41.31 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.3-3.6 4.0=100 H GLU 28 - HB2 LEU 21 far 10 63 15 - 5.2-7.0 H TYR 102 - HB2 LEU 84 far 0 89 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 4240 from cnoeabs.peaks (3.50, 1.90, 41.31 ppm; 4.13 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 18 + HB2 LEU 21 OK 44 45 100 99 2.9-4.1 5974=55, 6359/3.1=51...(15) HB2 PHE 83 - HB2 LEU 84 far 5 90 5 - 5.4-7.4 HB3 SER 44 - HB2 LEU 21 far 0 63 0 - 6.5-7.8 HB2 PHE 96 - HB2 LEU 84 far 0 92 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (1.90, 1.90, 41.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 84 + HB2 LEU 84 OK 100 100 - 100 HB2 LEU 21 + HB2 LEU 21 OK 41 41 - 100 Peak 4242 from cnoeabs.peaks (1.31, 1.90, 41.31 ppm; 3.56 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 84 + HB2 LEU 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG CYS 87 + HB2 LEU 84 OK 38 100 45 84 3.9-8.4 4235/3.0=23, ~6153=16...(13) QG2 THR 17 + HB2 LEU 21 OK 38 48 90 88 3.4-5.1 6416/3.1=42, 6407/3.0=36...(12) QG2 THR 23 - HB2 LEU 21 far 0 62 0 - 5.1-6.1 HG LEU 54 - HB2 LEU 21 far 0 31 0 - 7.8-8.9 QB ALA 43 - HB2 LEU 21 far 0 40 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (1.89, 1.90, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB2 LEU 84 + HB2 LEU 84 OK 92 92 - 100 Reference assignment not found: HG LEU 84 - HB2 LEU 84 Peak 4244 from cnoeabs.peaks (0.14, 1.90, 41.31 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 51 - HB2 LEU 84 far 0 83 0 - 6.1-8.6 QD2 LEU 51 - HB2 LEU 21 far 0 46 0 - 6.5-8.4 QG1 VAL 110 - HB2 LEU 84 far 0 100 0 - 7.8-8.9 QG1 VAL 110 - HB2 LEU 21 far 0 64 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (0.75, 1.90, 41.31 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 114 - HB2 LEU 21 far 4 40 10 - 5.2-6.5 QD2 LEU 93 - HB2 LEU 84 far 0 99 0 - 5.7-9.8 QD1 LEU 91 - HB2 LEU 84 far 0 100 0 - 7.6-11.4 QG2 VAL 66 - HB2 LEU 84 far 0 71 0 - 8.1-11.6 QG2 ILE 63 - HB2 LEU 84 far 0 95 0 - 8.8-10.9 HG LEU 111 - HB2 LEU 21 far 0 63 0 - 9.3-11.7 QD2 LEU 111 - HB2 LEU 21 far 0 53 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (8.49, 1.31, 41.31 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.4-3.6 4.0=100 H TYR 102 - HB3 LEU 84 far 0 89 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4247 from cnoeabs.peaks (3.50, 1.31, 41.31 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 83 + HB3 LEU 84 OK 20 90 25 89 5.1-7.5 ~7479=32, 4.5/1186=28...(13) HB2 PHE 96 - HB3 LEU 84 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 4248 from cnoeabs.peaks (1.90, 1.31, 41.31 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + HB3 LEU 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 + HB3 LEU 84 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 ARG 81 - HB3 LEU 84 far 0 100 0 - 4.9-6.8 HB ILE 80 - HB3 LEU 84 far 0 85 0 - 5.8-7.6 HG LEU 55 - HB3 LEU 84 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (1.31, 1.31, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 84 + HB3 LEU 84 OK 100 100 - 100 Peak 4250 from cnoeabs.peaks (1.89, 1.31, 41.31 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 84 + HB3 LEU 84 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 ARG 81 - HB3 LEU 84 far 0 83 0 - 4.9-6.8 HB3 LYS 109 - HB3 LEU 84 far 0 78 0 - 9.1-10.8 HG LEU 55 - HB3 LEU 84 far 0 100 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4251 from cnoeabs.peaks (0.14, 1.31, 41.31 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 51 - HB3 LEU 84 far 0 83 0 - 6.2-8.4 QG1 VAL 110 - HB3 LEU 84 far 0 100 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (0.75, 1.31, 41.31 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.2-2.5 3.1=100 QD2 LEU 93 - HB3 LEU 84 far 0 99 0 - 5.8-11.0 QD1 LEU 91 - HB3 LEU 84 far 0 100 0 - 7.6-11.7 QG2 VAL 66 - HB3 LEU 84 far 0 71 0 - 8.3-11.5 QG2 ILE 63 - HB3 LEU 84 far 0 95 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (8.49, 1.89, 26.06 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HG LEU 84 OK 100 100 100 100 1.9-2.5 1189/2.1=79, 4260/2.1=70...(16) H TYR 102 - HG LEU 84 far 0 89 0 - 8.2-9.7 H LEU 77 - HG LEU 84 far 0 93 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4254 from cnoeabs.peaks (3.50, 1.89, 26.06 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.8-3.6 4.3=100 HB2 PHE 83 + HG LEU 84 OK 85 90 100 94 3.4-5.8 ~7479=52, 4.5/4253=49...(11) HB2 PHE 96 - HG LEU 84 far 0 92 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (1.90, 1.89, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HG LEU 84 + HG LEU 84 OK 92 92 - 100 Reference assignment not found: HB2 LEU 84 - HG LEU 84 Peak 4256 from cnoeabs.peaks (1.31, 1.89, 26.06 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG CYS 87 + HG LEU 84 OK 34 100 40 86 4.7-8.4 ~7548=32, ~7547=32...(8) HG LEU 54 - HG LEU 84 far 0 60 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 4257 from cnoeabs.peaks (1.89, 1.89, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 4258 from cnoeabs.peaks (0.14, 1.89, 26.06 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - HG LEU 84 poor 18 83 60 36 4.0-6.5 ~3107=9, 7404/8359=9...(9) QG1 VAL 110 - HG LEU 84 far 0 100 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (0.75, 1.89, 26.06 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 84 far 0 99 0 - 7.0-11.2 QD1 LEU 91 - HG LEU 84 far 0 100 0 - 7.9-11.8 QG2 VAL 66 - HG LEU 84 far 0 71 0 - 8.0-9.8 QG2 ILE 63 - HG LEU 84 far 0 95 0 - 8.3-9.6 QD1 LEU 114 - HG LEU 84 far 0 73 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 4260 from cnoeabs.peaks (8.49, 0.14, 20.83 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.4-3.7 1188=90, 1189/2.1=81...(19) H TYR 102 - QD2 LEU 84 far 0 89 0 - 6.7-8.2 H LEU 77 - QD2 LEU 84 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (3.50, 0.14, 20.83 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.0-2.4 4237=100, 2.9/1188=39...(26) HB2 PHE 96 + QD2 LEU 84 OK 76 92 95 87 4.1-5.0 3.6/7631=44, 2.4/4714=26...(11) HB2 PHE 83 - QD2 LEU 84 poor 20 90 25 87 2.6-6.0 2.5/7479=49, 4.5/4260=25...(14) Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (1.90, 0.14, 20.83 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 84 + QD2 LEU 84 OK 92 92 100 100 2.1-2.1 2.1=100 HB ILE 80 - QD2 LEU 84 far 4 85 5 - 4.7-6.2 HB2 ARG 81 - QD2 LEU 84 far 0 100 0 - 5.8-6.9 HG LEU 55 - QD2 LEU 84 far 0 85 0 - 8.1-9.5 HB VAL 50 - QD2 LEU 84 far 0 87 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (1.31, 0.14, 20.83 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.2-3.2 3.1=100 HG CYS 87 + QD2 LEU 84 OK 43 100 50 86 3.3-6.8 3.4/7548=32...(9) HG LEU 54 - QD2 LEU 84 far 0 60 0 - 7.4-9.0 QG2 THR 17 - QD2 LEU 84 far 0 85 0 - 8.3-9.2 HG3 LYS 46 - QD2 LEU 84 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (1.89, 0.14, 20.83 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 84 + QD2 LEU 84 OK 92 92 100 100 2.1-3.2 3.1=100 HB3 LYS 109 - QD2 LEU 84 far 0 78 0 - 5.7-6.5 HB2 ARG 81 - QD2 LEU 84 far 0 83 0 - 5.8-6.9 HG LEU 55 - QD2 LEU 84 far 0 100 0 - 8.1-9.5 HB VAL 50 - QD2 LEU 84 far 0 100 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4265 from cnoeabs.peaks (0.14, 0.14, 20.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 84 + QD2 LEU 84 OK 100 100 - 100 Peak 4266 from cnoeabs.peaks (0.75, 0.14, 20.83 ppm; 3.03 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 84 + QD2 LEU 84 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 93 - QD2 LEU 84 far 10 99 10 - 4.4-8.1 QD1 LEU 91 - QD2 LEU 84 far 0 100 0 - 5.6-9.4 QD1 LEU 114 - QD2 LEU 84 far 0 73 0 - 6.6-7.3 QG2 VAL 66 - QD2 LEU 84 far 0 71 0 - 7.8-9.5 QG2 ILE 63 - QD2 LEU 84 far 0 95 0 - 8.0-9.5 QD2 LEU 111 - QD2 LEU 84 far 0 92 0 - 9.2-9.9 HG LEU 111 - QD2 LEU 84 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4267 from cnoeabs.peaks (8.49, 0.75, 25.87 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 84 + QD1 LEU 84 OK 100 100 100 100 3.2-3.7 1189=100, 4253/2.1=67...(16) H TYR 102 - QD1 LEU 84 far 0 89 0 - 6.0-7.2 H PHE 40 - QD1 LEU 114 far 0 63 0 - 7.1-8.5 H GLU 38 - QD1 LEU 114 far 0 39 0 - 7.3-8.3 H SER 13 - QD1 LEU 114 far 0 64 0 - 7.4-8.8 H LEU 77 - QD1 LEU 84 far 0 93 0 - 7.8-8.8 H LEU 84 - QD1 LEU 114 far 0 66 0 - 9.0-10.3 H GLU 28 - QD1 LEU 114 far 0 65 0 - 9.2-10.3 H TYR 102 - QD1 LEU 114 far 0 52 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4268 from cnoeabs.peaks (3.50, 0.75, 25.87 ppm; 4.05 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 84 + QD1 LEU 84 OK 100 100 100 100 3.8-4.0 3.9=100 HB2 PHE 96 + QD1 LEU 84 OK 89 92 100 97 4.4-5.2 2.4/4713=62, 3.6/7630=49...(10) HB2 PHE 83 + QD1 LEU 84 OK 25 90 30 93 4.8-6.8 4.5/1189=44, ~7479=44...(11) HA VAL 18 - QD1 LEU 114 lone 7 46 85 17 4.9-6.3 6340/6336=14, 6356/5093=3 HB3 SER 44 - QD1 LEU 114 far 0 65 0 - 5.7-7.9 HB2 PHE 83 - QD1 LEU 114 far 0 53 0 - 7.1-9.2 HB2 PHE 96 - QD1 LEU 114 far 0 55 0 - 8.2-9.4 HA LEU 84 - QD1 LEU 114 far 0 66 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (1.90, 0.75, 25.87 ppm; 3.05 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LEU 84 + QD1 LEU 84 OK 98 100 100 98 2.1-2.5 3.1=92, 4.0/1189=28...(15) HG LEU 84 + QD1 LEU 84 OK 92 92 100 100 2.1-2.1 2.1=100 HB2 ARG 81 + QD1 LEU 84 OK 80 100 85 94 3.7-5.1 3.0/7433=41...(21) HB ILE 80 + QD1 LEU 84 OK 69 85 90 90 3.2-4.8 2.1/7402=55, ~8356=25...(15) HB2 LEU 21 - QD1 LEU 114 far 0 42 0 - 5.2-6.5 HB VAL 50 - QD1 LEU 114 far 0 51 0 - 5.8-7.4 HG LEU 84 - QD1 LEU 114 far 0 55 0 - 8.5-9.9 HG LEU 58 - QD1 LEU 114 far 0 32 0 - 8.7-10.4 HB ILE 22 - QD1 LEU 114 far 0 64 0 - 9.2-10.5 HB2 LYS 119 - QD1 LEU 114 far 0 51 0 - 9.4-10.3 HB VAL 50 - QD1 LEU 84 far 0 87 0 - 9.7-11.6 HG LEU 55 - QD1 LEU 84 far 0 85 0 - 9.7-11.1 HB ILE 80 - QD1 LEU 114 far 0 49 0 - 9.8-11.0 HG LEU 55 - QD1 LEU 114 far 0 49 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (1.31, 0.75, 25.87 ppm; 3.27 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.5 3.1=100 QG2 THR 17 + QD1 LEU 114 OK 40 49 100 83 1.7-2.0 7942/3.1=30, 6336=26...(14) HG CYS 87 - QD1 LEU 84 far 0 100 0 - 5.4-8.8 HG LEU 54 - QD1 LEU 114 far 0 32 0 - 5.5-7.3 QB ALA 43 - QD1 LEU 114 far 0 41 0 - 7.3-8.2 QG2 THR 23 - QD1 LEU 114 far 0 63 0 - 8.1-9.2 HG CYS 87 - QD1 LEU 114 far 0 65 0 - 8.2-11.1 HG3 LYS 119 - QD1 LEU 114 far 0 61 0 - 9.0-11.4 HG2 LYS 46 - QD1 LEU 84 far 0 85 0 - 9.2-11.6 HG3 LYS 46 - QD1 LEU 114 far 0 49 0 - 9.4-10.7 HG LEU 54 - QD1 LEU 84 far 0 60 0 - 9.5-10.6 HG3 LYS 46 - QD1 LEU 84 far 0 85 0 - 9.7-10.8 QG2 THR 17 - QD1 LEU 84 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (1.89, 0.75, 25.87 ppm; 3.05 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 84 + QD1 LEU 84 OK 90 92 100 98 2.1-2.5 3.1=92, 4.0/1189=28...(12) HB2 ARG 81 + QD1 LEU 84 OK 66 83 85 94 3.7-5.1 3.0/7433=41...(21) HB VAL 50 - QD1 LEU 114 far 0 65 0 - 5.8-7.4 HB3 LYS 109 - QD1 LEU 84 far 0 78 0 - 6.3-7.3 HB3 LYS 109 - QD1 LEU 114 far 0 44 0 - 8.0-8.7 HG LEU 84 - QD1 LEU 114 far 0 66 0 - 8.5-9.9 HB ILE 22 - QD1 LEU 114 far 0 46 0 - 9.2-10.5 HB2 LYS 119 - QD1 LEU 114 far 0 65 0 - 9.4-10.3 HB VAL 50 - QD1 LEU 84 far 0 100 0 - 9.7-11.6 HG LEU 55 - QD1 LEU 84 far 0 100 0 - 9.7-11.1 HG LEU 55 - QD1 LEU 114 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4272 from cnoeabs.peaks (0.14, 0.75, 25.87 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 110 + QD1 LEU 114 OK 61 66 100 93 2.1-3.0 7875=64, 7874/2.1=40...(13) QD2 LEU 51 + QD1 LEU 114 OK 32 47 100 68 3.0-4.2 6929/2.1=48, 6928=15...(8) QD2 LEU 51 - QD1 LEU 84 far 0 83 0 - 4.6-6.5 QG1 VAL 110 - QD1 LEU 84 far 0 100 0 - 5.5-6.3 QD2 LEU 84 - QD1 LEU 114 far 0 66 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 4273 from cnoeabs.peaks (0.75, 0.75, 25.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 41 41 - 100 Peak 4274 from cnoeabs.peaks (8.75, 3.93, 58.86 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA ARG 85 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (3.93, 3.93, 58.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 85 + HA ARG 85 OK 100 100 - 100 Peak 4276 from cnoeabs.peaks (1.95, 3.93, 58.86 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 64 - HA ARG 85 far 0 97 0 - 8.4-11.2 HB3 GLU 64 - HA ARG 85 far 0 96 0 - 9.4-12.7 HB ILE 80 - HA ARG 85 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4277 from cnoeabs.peaks (1.95, 3.93, 58.86 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: HB2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 * HB3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 64 - HA ARG 85 far 0 97 0 - 8.4-11.2 HB3 GLU 64 - HA ARG 85 far 0 96 0 - 9.4-12.7 HB ILE 80 - HA ARG 85 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (1.50, 3.93, 58.86 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.6-3.8 1.8/4279=79, 4.1=79...(16) HG LEU 93 - HA ARG 85 far 0 99 0 - 7.8-11.1 HG LEU 91 - HA ARG 85 far 0 98 0 - 8.1-11.1 HG2 ARG 92 - HA ARG 85 far 0 96 0 - 9.0-11.7 HG3 ARG 92 - HA ARG 85 far 0 97 0 - 9.1-11.5 Violated in 3 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (1.65, 3.93, 58.86 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.2-3.5 4307=78, 1.8/4278=69...(15) Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (3.04, 3.93, 58.86 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.0-4.6 3.0/4279=80, 3.0/4278=77...(12) Violated in 1 structures by 0.00 A. Peak 4281 from cnoeabs.peaks (3.33, 3.93, 58.86 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.2-4.7 3.0/4279=82, 1.8/4280=81...(12) Violated in 2 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (8.75, 1.95, 29.17 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: H ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.6 4.0=89, 1195/3.0=50...(12) * H ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-2.7 4.0=89, 1195/3.0=50...(12) H GLU 15 - HB2 GLU 38 far 0 74 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (3.93, 1.95, 29.17 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 62 - HB3 ARG 85 far 0 89 0 - 7.5-10.0 HB THR 62 - HB2 ARG 85 far 0 89 0 - 8.9-11.6 HA ILE 34 - HB2 GLU 38 far 0 61 0 - 9.4-11.0 HA ALA 43 - HB2 GLU 38 far 0 95 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 * HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Peak 4285 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Reference assignment not found: HB3 ARG 85 - HB2 ARG 85 Peak 4286 from cnoeabs.peaks (1.50, 1.95, 29.17 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 + HB3 GLU 94 OK 43 56 90 86 3.8-6.8 5804/1240=47...(13) HG2 LYS 109 - HB3 GLU 94 far 0 44 0 - 9.2-11.4 HG LEU 91 - HB3 ARG 85 far 0 98 0 - 9.4-12.3 HG3 ARG 92 - HB3 GLU 94 far 0 53 0 - 9.4-11.3 HG LEU 91 - HB3 GLU 94 far 0 54 0 - 9.7-10.7 HG LEU 91 - HB2 ARG 85 far 0 98 0 - 9.9-13.1 HG2 ARG 92 - HB3 GLU 94 far 0 51 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (1.65, 1.95, 29.17 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 - HB2 GLU 38 far 9 95 10 - 4.6-7.5 HB3 GLN 42 - HB2 GLU 38 far 5 97 5 - 4.9-8.1 HB ILE 34 - HB2 GLU 38 far 0 99 0 - 8.5-10.5 HB2 LEU 59 - HB3 ARG 85 far 0 81 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (3.04, 1.95, 29.17 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.8 3.9=100 HD2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HE2 LYS 109 - HB3 GLU 94 far 0 53 0 - 8.3-11.7 HE3 LYS 109 - HB3 GLU 94 far 0 53 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4289 from cnoeabs.peaks (3.33, 1.95, 29.17 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 HD3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB3 PHE 40 - HB2 GLU 38 far 0 87 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (8.75, 1.95, 29.17 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.6 4.0=89, 1195/3.0=50...(12) H ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-2.7 4.0=89, 1195/3.0=50...(12) H GLU 15 - HB2 GLU 38 far 0 74 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (3.93, 1.95, 29.17 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 * HA ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 62 - HB3 ARG 85 far 0 89 0 - 7.5-10.0 HB THR 62 - HB2 ARG 85 far 0 89 0 - 8.9-11.6 HA ILE 34 - HB2 GLU 38 far 0 61 0 - 9.4-11.0 HA ALA 43 - HB2 GLU 38 far 0 95 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Reference assignment not found: HB2 ARG 85 - HB3 ARG 85 Peak 4293 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Peak 4294 from cnoeabs.peaks (1.50, 1.95, 29.17 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: HG2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 + HB3 GLU 94 OK 43 56 90 86 3.8-6.8 5804/1240=47...(13) HG2 LYS 109 - HB3 GLU 94 far 0 44 0 - 9.2-11.4 HG LEU 91 - HB3 ARG 85 far 0 98 0 - 9.4-12.3 HG3 ARG 92 - HB3 GLU 94 far 0 53 0 - 9.4-11.3 HG LEU 91 - HB3 GLU 94 far 0 54 0 - 9.7-10.7 HG LEU 91 - HB2 ARG 85 far 0 98 0 - 9.9-13.1 HG2 ARG 92 - HB3 GLU 94 far 0 51 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4295 from cnoeabs.peaks (1.65, 1.95, 29.17 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 - HB2 GLU 38 far 9 95 10 - 4.6-7.5 HB3 GLN 42 - HB2 GLU 38 far 5 97 5 - 4.9-8.1 HB ILE 34 - HB2 GLU 38 far 0 99 0 - 8.5-10.5 HB2 LEU 59 - HB3 ARG 85 far 0 81 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (3.04, 1.95, 29.17 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.8 3.9=100 * HD2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HE2 LYS 109 - HB3 GLU 94 far 0 53 0 - 8.3-11.7 HE3 LYS 109 - HB3 GLU 94 far 0 53 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4297 from cnoeabs.peaks (3.33, 1.95, 29.17 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 * HD3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB3 PHE 40 - HB2 GLU 38 far 0 87 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (8.75, 1.50, 25.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.8-4.6 5.0=100 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (3.93, 1.50, 25.37 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.6-3.8 4.1=100 HB THR 62 - HG2 ARG 85 far 0 89 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 4300 from cnoeabs.peaks (1.95, 1.50, 25.37 ppm; 3.55 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.6-3.0 2.9=100 HB2 GLU 64 - HG2 ARG 85 far 0 97 0 - 5.9-9.7 HB3 GLU 64 - HG2 ARG 85 far 0 96 0 - 7.2-10.5 HB ILE 80 - HG2 ARG 85 far 0 71 0 - 8.0-11.9 HB3 GLU 94 - HG2 LYS 109 far 0 45 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (1.95, 1.50, 25.37 ppm; 3.55 A): 3 out of 7 assignments used, quality = 1.00: HB2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.6-3.0 2.9=100 HB2 GLU 64 - HG2 ARG 85 far 0 97 0 - 5.9-9.7 HB3 GLU 64 - HG2 ARG 85 far 0 96 0 - 7.2-10.5 HB ILE 80 - HG2 ARG 85 far 0 71 0 - 8.0-11.9 HB3 GLU 94 - HG2 LYS 109 far 0 45 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (1.50, 1.50, 25.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 85 + HG2 ARG 85 OK 100 100 - 100 HG2 LYS 109 + HG2 LYS 109 OK 35 35 - 100 Peak 4303 from cnoeabs.peaks (1.65, 1.50, 25.37 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 42 - HG2 LYS 109 far 0 44 0 - 9.4-13.3 HG LEU 101 - HG2 LYS 109 far 0 26 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 4304 from cnoeabs.peaks (3.04, 1.50, 25.37 ppm; 3.72 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.0-3.8 3.5=100 HE2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.3-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 4305 from cnoeabs.peaks (3.33, 1.50, 25.37 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (8.75, 1.65, 25.37 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-4.4 1195=100, 3.0/4279=87...(11) Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (3.93, 1.65, 25.37 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.2-3.5 4279=100, 4278/1.8=79...(15) HB THR 62 - HG3 ARG 85 far 0 89 0 - 7.4-11.3 HA ALA 43 - HG LEU 51 far 0 58 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.95, 1.65, 25.37 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: HB3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 45 + HG LEU 51 OK 30 40 100 76 2.4-5.0 2.1/6845=26, ~6842=19...(11) HB2 GLU 64 - HG3 ARG 85 far 0 97 0 - 5.2-10.0 HB3 GLU 64 - HG3 ARG 85 far 0 96 0 - 6.4-11.0 HB ILE 80 - HG LEU 51 far 0 38 0 - 6.9-7.7 HB ILE 80 - HG3 ARG 85 far 0 71 0 - 8.3-12.0 HB2 LEU 21 - HG LEU 51 far 0 45 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.95, 1.65, 25.37 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 45 + HG LEU 51 OK 30 40 100 76 2.4-5.0 2.1/6845=26, ~6842=19...(11) HB2 GLU 64 - HG3 ARG 85 far 0 97 0 - 5.2-10.0 HB3 GLU 64 - HG3 ARG 85 far 0 96 0 - 6.4-11.0 HB ILE 80 - HG LEU 51 far 0 38 0 - 6.9-7.7 HB ILE 80 - HG3 ARG 85 far 0 71 0 - 8.3-12.0 HB2 LEU 21 - HG LEU 51 far 0 45 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.50, 1.65, 25.37 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 114 - HG LEU 51 far 0 64 0 - 7.1-8.9 HG LEU 91 - HG3 ARG 85 far 0 98 0 - 9.0-12.8 HG2 ARG 92 - HG3 ARG 85 far 0 96 0 - 9.4-14.2 HG3 ARG 92 - HG3 ARG 85 far 0 97 0 - 9.5-12.9 HG LEU 93 - HG3 ARG 85 far 0 99 0 - 9.8-12.6 HB2 LEU 24 - HG LEU 51 far 0 61 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (1.65, 1.65, 25.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + HG3 ARG 85 OK 100 100 - 100 HG LEU 51 + HG LEU 51 OK 58 58 - 100 Peak 4312 from cnoeabs.peaks (3.04, 1.65, 25.37 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TYR 102 - HG LEU 51 far 0 63 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 4313 from cnoeabs.peaks (3.33, 1.65, 25.37 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4315 from cnoeabs.peaks (3.93, 3.04, 42.24 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.0-4.6 4280=100, 4279/3.0=92...(12) HB THR 62 - HD2 ARG 85 far 0 89 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 4316 from cnoeabs.peaks (1.95, 3.04, 42.24 ppm; 3.91 A): 4 out of 9 assignments used, quality = 1.00: * HB2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.2-3.8 3.9=100 HB3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB2 LYS 109 + HE3 LYS 109 OK 51 51 100 100 2.5-3.8 4.7=58, 1.8/4909=32...(30) HB2 LYS 109 + HE2 LYS 109 OK 51 51 100 100 2.7-4.5 4.7=58, 1.8/4908=32...(30) HB2 GLU 64 - HD2 ARG 85 far 0 97 0 - 6.2-11.1 HB3 GLU 64 - HD2 ARG 85 far 0 96 0 - 7.3-12.5 HB3 GLU 94 - HE2 LYS 109 far 0 54 0 - 8.3-11.7 HB3 GLU 94 - HE3 LYS 109 far 0 54 0 - 8.7-10.4 HB ILE 80 - HD2 ARG 85 far 0 71 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (1.95, 3.04, 42.24 ppm; 3.91 A): 4 out of 9 assignments used, quality = 1.00: HB2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.2-3.8 3.9=100 * HB3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB2 LYS 109 + HE3 LYS 109 OK 51 51 100 100 2.5-3.8 4.7=58, 1.8/4909=32...(30) HB2 LYS 109 + HE2 LYS 109 OK 51 51 100 100 2.7-4.5 4.7=58, 1.8/4908=32...(30) HB2 GLU 64 - HD2 ARG 85 far 0 97 0 - 6.2-11.1 HB3 GLU 64 - HD2 ARG 85 far 0 96 0 - 7.3-12.5 HB3 GLU 94 - HE2 LYS 109 far 0 54 0 - 8.3-11.7 HB3 GLU 94 - HE3 LYS 109 far 0 54 0 - 8.7-10.4 HB ILE 80 - HD2 ARG 85 far 0 71 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (1.50, 3.04, 42.24 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: * HG2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 109 + HE3 LYS 109 OK 42 42 100 100 2.0-3.8 3.5=100 HG2 LYS 109 + HE2 LYS 109 OK 42 42 100 100 2.3-4.2 3.5=100 HG2 ARG 92 - HD2 ARG 85 far 0 96 0 - 8.5-14.7 HG LEU 93 - HD2 ARG 85 far 0 99 0 - 9.4-14.2 HG LEU 91 - HD2 ARG 85 far 0 98 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4319 from cnoeabs.peaks (1.65, 3.04, 42.24 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 101 - HE2 LYS 109 far 0 31 0 - 9.2-13.0 HG LEU 101 - HE3 LYS 109 far 0 31 0 - 9.4-12.9 HB3 GLN 42 - HE2 LYS 109 far 0 52 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (3.04, 3.04, 42.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 85 + HD2 ARG 85 OK 100 100 - 100 HE3 LYS 109 + HE3 LYS 109 OK 51 51 - 100 HE2 LYS 109 + HE2 LYS 109 OK 51 51 - 100 Peak 4321 from cnoeabs.peaks (3.33, 3.04, 42.24 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (3.93, 3.33, 42.24 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.2-4.7 4281=100, 4280/1.8=93...(12) HB THR 62 - HD3 ARG 85 far 0 89 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 4324 from cnoeabs.peaks (1.95, 3.33, 42.24 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 HB3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB2 GLU 64 - HD3 ARG 85 far 10 97 10 - 4.5-10.4 HB3 GLU 64 - HD3 ARG 85 far 0 96 0 - 5.7-11.7 HB ILE 80 - HD3 ARG 85 far 0 71 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (1.95, 3.33, 42.24 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HB2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 * HB3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-4.2 3.9=100 HB2 GLU 64 - HD3 ARG 85 far 10 97 10 - 4.5-10.4 HB3 GLU 64 - HD3 ARG 85 far 0 96 0 - 5.7-11.7 HB ILE 80 - HD3 ARG 85 far 0 71 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 4326 from cnoeabs.peaks (1.50, 3.33, 42.24 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 92 - HD3 ARG 85 far 0 96 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (1.65, 3.33, 42.24 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4328 from cnoeabs.peaks (3.04, 3.33, 42.24 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (3.33, 3.33, 42.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HD3 ARG 85 OK 100 100 - 100 Peak 4330 from cnoeabs.peaks (8.56, 3.40, 47.05 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA2 GLY 86 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 53 - HA2 GLY 86 far 0 90 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4331 from cnoeabs.peaks (3.40, 3.40, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + HA2 GLY 86 OK 100 100 - 100 Peak 4332 from cnoeabs.peaks (3.72, 3.40, 47.05 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 86 + HA2 GLY 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 90 - HA2 GLY 86 poor 13 96 25 54 4.3-6.3 7578/7509=25...(5) Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (8.56, 3.72, 47.05 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA3 GLY 86 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 53 - HA3 GLY 86 far 0 90 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 4334 from cnoeabs.peaks (3.40, 3.72, 47.05 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + HA3 GLY 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (3.72, 3.72, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 86 + HA3 GLY 86 OK 100 100 - 100 Peak 4336 from cnoeabs.peaks (8.30, 3.76, 63.81 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA CYS 87 OK 100 100 100 100 2.7-2.8 3.0=100 H THR 62 - HA CYS 87 far 0 76 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (3.76, 3.76, 63.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 87 + HA CYS 87 OK 100 100 - 100 Peak 4338 from cnoeabs.peaks (2.27, 3.76, 63.81 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + HA CYS 87 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 120 - HA CYS 87 far 0 60 0 - 6.8-8.1 HG2 GLU 56 - HA CYS 87 far 0 76 0 - 8.3-10.7 HG3 GLU 94 - HA CYS 87 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (2.46, 3.76, 63.81 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + HA CYS 87 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (8.30, 2.27, 26.74 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HB2 CYS 87 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (3.76, 2.27, 26.74 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 87 + HB2 CYS 87 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 SER 90 - HB2 CYS 87 far 0 73 0 - 6.4-6.9 HA LEU 54 - HB2 CYS 87 far 0 97 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (2.27, 2.27, 26.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 87 + HB2 CYS 87 OK 100 100 - 100 Peak 4343 from cnoeabs.peaks (2.46, 2.27, 26.74 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + HB2 CYS 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (8.30, 2.46, 26.74 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.2-2.6 3.6=100 H THR 62 - HB3 CYS 87 far 0 76 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4345 from cnoeabs.peaks (3.76, 2.46, 26.74 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 90 - HB3 CYS 87 far 0 73 0 - 6.5-7.3 HA LEU 54 - HB3 CYS 87 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4346 from cnoeabs.peaks (2.27, 2.46, 26.74 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 87 + HB3 CYS 87 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 94 - HB3 CYS 87 far 0 100 0 - 7.3-11.1 HG2 GLU 94 - HB3 CYS 87 far 0 57 0 - 7.8-11.6 HB VAL 120 - HB3 CYS 87 far 0 60 0 - 8.0-9.3 HG2 GLU 56 - HB3 CYS 87 far 0 76 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (2.46, 2.46, 26.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + HB3 CYS 87 OK 100 100 - 100 Peak 4348 from cnoeabs.peaks (7.86, 3.81, 46.68 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 88 + HA2 GLY 88 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 88 + HA3 GLY 88 OK 100 100 100 100 2.3-2.9 3.0=100 H ASP 36 - HA3 GLY 39 far 0 45 0 - 6.4-6.8 H PHE 83 - HA2 GLY 88 far 0 93 0 - 8.7-10.8 H PHE 83 - HA3 GLY 88 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 58 58 - 100 Peak 4350 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 57 57 - 100 Reference assignment not found: HA3 GLY 88 - HA2 GLY 88 Peak 4351 from cnoeabs.peaks (7.86, 3.81, 46.68 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 88 + HA3 GLY 88 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 88 + HA2 GLY 88 OK 100 100 100 100 2.3-2.9 3.0=100 H ASP 36 - HA3 GLY 39 far 0 44 0 - 6.4-6.8 H PHE 83 - HA2 GLY 88 far 0 93 0 - 8.7-10.8 H PHE 83 - HA3 GLY 88 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 57 57 - 100 Reference assignment not found: HA2 GLY 88 - HA3 GLY 88 Peak 4353 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 55 55 - 100 Peak 4354 from cnoeabs.peaks (7.96, 4.24, 53.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA ALA 89 OK 100 100 100 100 2.9-2.9 2.9=100 H ARG 92 + HA ALA 89 OK 50 100 100 50 3.9-4.6 446/2.1=23, 436/3.6=23...(6) HE ARG 85 - HA ALA 89 far 4 71 5 - 3.7-10.7 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (4.24, 4.24, 53.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 89 + HA ALA 89 OK 100 100 - 100 Peak 4356 from cnoeabs.peaks (1.44, 4.24, 53.63 ppm; 2.73 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 89 + HA ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 119 - HA ALA 122 far 0 24 0 - 7.5-8.5 HB3 LEU 91 - HA ALA 89 far 0 97 0 - 8.0-8.4 HB2 LEU 93 - HA ALA 89 far 0 71 0 - 8.1-10.2 HG LEU 24 - HA ALA 122 far 0 31 0 - 9.3-13.7 HB3 LEU 91 - HA ALA 122 far 0 30 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4357 from cnoeabs.peaks (7.96, 1.44, 18.69 ppm; 2.94 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 89 + QB ALA 89 OK 100 100 100 100 2.2-2.3 2.9=100 HE ARG 85 - QB ALA 89 poor 14 71 20 - 2.0-8.0 H ARG 92 - QB ALA 89 far 0 100 0 - 4.8-5.0 HE ARG 85 - QB ALA 98 far 0 40 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 4358 from cnoeabs.peaks (4.24, 1.44, 18.69 ppm; 2.76 A): 2 out of 10 assignments used, quality = 1.00: * HA ALA 89 + QB ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 122 + QB ALA 122 OK 31 31 100 100 2.1-2.1 2.1=100 HA3 GLY 48 - QB ALA 98 far 0 65 0 - 5.8-7.5 HA LEU 58 - QB ALA 122 far 0 57 0 - 7.2-10.3 HA GLU 94 - QB ALA 89 far 0 60 0 - 8.2-9.5 HA GLU 64 - QB ALA 89 far 0 89 0 - 8.3-10.0 HA THR 17 - QB ALA 122 far 0 60 0 - 9.1-10.3 HA CYS 52 - QB ALA 98 far 0 47 0 - 9.3-10.3 HA VAL 66 - QB ALA 98 far 0 35 0 - 9.7-10.8 HA CYS 52 - QB ALA 89 far 0 81 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4359 from cnoeabs.peaks (1.44, 1.44, 18.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 89 + QB ALA 89 OK 100 100 - 100 QB ALA 98 + QB ALA 98 OK 53 53 - 100 QB ALA 122 + QB ALA 122 OK 34 34 - 100 Peak 4360 from cnoeabs.peaks (7.72, 4.46, 59.75 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * H SER 90 + HA SER 90 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 91 + HA SER 90 OK 68 73 100 92 3.6-3.6 3.6=82, 4368/3.0=20...(8) Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (4.46, 4.46, 59.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 90 + HA SER 90 OK 100 100 - 100 Peak 4362 from cnoeabs.peaks (3.80, 4.46, 59.75 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 90 + HA SER 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 88 - HA SER 90 far 0 96 0 - 6.7-7.4 HA3 GLY 88 - HA SER 90 far 0 90 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (3.73, 4.46, 59.75 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 90 + HA SER 90 OK 100 100 100 100 2.4-2.5 3.0=100 HA CYS 87 - HA SER 90 far 0 73 0 - 5.2-5.5 HA3 GLY 86 - HA SER 90 far 0 96 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (7.72, 3.80, 64.49 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * H SER 90 + HB2 SER 90 OK 99 100 100 99 2.3-2.6 3.8=80, 1721/1.8=67...(13) H LEU 91 + HB2 SER 90 OK 69 73 100 94 2.1-2.5 4.4=50, 440/3.0=39...(15) H LEU 58 - HB2 SER 90 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 4365 from cnoeabs.peaks (4.46, 3.80, 64.49 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + HB2 SER 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 60 - HB2 SER 90 far 0 100 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 4366 from cnoeabs.peaks (3.80, 3.80, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 90 + HB2 SER 90 OK 100 100 - 100 Peak 4367 from cnoeabs.peaks (3.73, 3.80, 64.49 ppm; 2.58 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 90 + HB2 SER 90 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 87 + HB2 SER 90 OK 60 73 100 82 2.6-2.9 6166=73, 1719/3.8=10...(10) HA3 GLY 86 - HB2 SER 90 far 0 96 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 4368 from cnoeabs.peaks (7.72, 3.73, 64.49 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.99: * H SER 90 + HB3 SER 90 OK 97 100 100 97 2.8-3.1 1721=81, 4364/1.8=41...(9) H LEU 91 + HB3 SER 90 OK 66 73 100 90 3.6-3.9 4.4=46, 440/3.0=37...(10) H LEU 58 - HB3 SER 90 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (4.46, 3.73, 64.49 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + HB3 SER 90 OK 100 100 100 100 2.4-2.5 3.0=100 HA PRO 60 - HB3 SER 90 far 0 100 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (3.80, 3.73, 64.49 ppm; 2.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 90 + HB3 SER 90 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 88 - HB3 SER 90 far 0 90 0 - 7.0-7.8 HA2 GLY 88 - HB3 SER 90 far 0 96 0 - 7.1-7.9 HA2 GLY 61 - HB3 SER 90 far 0 100 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (3.73, 3.73, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 90 + HB3 SER 90 OK 100 100 - 100 Peak 4372 from cnoeabs.peaks (7.75, 4.51, 54.41 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 91 + HA LEU 91 OK 100 100 100 100 2.8-2.9 3.0=100 H SER 90 + HA LEU 91 OK 60 73 100 82 5.0-5.1 7570/3.0=31, ~440=23...(10) H ASN 118 - HA LEU 91 far 0 97 0 - 9.1-10.5 H LEU 126 - HA LEU 91 far 0 78 0 - 9.6-13.0 H LEU 58 - HA LEU 91 far 0 73 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (4.51, 4.51, 54.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HA LEU 91 OK 100 100 - 100 Peak 4374 from cnoeabs.peaks (1.74, 4.51, 54.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + HA LEU 91 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 117 - HA LEU 91 far 0 63 0 - 7.3-10.1 HB3 LEU 55 - HA LEU 91 far 0 89 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (1.43, 4.51, 54.41 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 91 + HA LEU 91 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 59 - HA LEU 91 far 7 65 10 - 4.6-7.4 QB ALA 89 - HA LEU 91 far 0 97 0 - 6.9-7.0 QB ALA 122 - HA LEU 91 far 0 90 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (1.49, 4.51, 54.41 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 91 + HA LEU 91 OK 100 100 100 100 3.5-3.7 3.7=80, 2.1/4401=79...(19) HB2 LEU 93 + HA LEU 91 OK 32 73 50 86 4.6-7.0 3.8/7597=28, 3.1/4378=21...(17) HG LEU 93 - HA LEU 91 far 10 100 10 - 3.8-7.3 HG3 ARG 92 - HA LEU 91 lone 5 85 30 19 4.2-6.6 1227/3.6=13, 8705/7597=4 HG2 ARG 92 - HA LEU 91 poor 4 81 25 21 4.0-6.8 1227/3.6=13, 1219/3.0=5 HB3 LEU 58 - HA LEU 91 far 0 100 0 - 7.5-10.0 Violated in 10 structures by 0.07 A. Peak 4377 from cnoeabs.peaks (0.82, 4.51, 54.41 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + HA LEU 91 OK 100 100 100 100 2.0-3.2 4401=100, 4403/3.0=37...(19) QD1 LEU 59 - HA LEU 91 poor 11 68 45 36 3.4-5.3 1220/3.0=12, 4384/3.0=6...(10) QD1 LEU 93 - HA LEU 91 far 5 95 5 - 4.0-6.6 Violated in 7 structures by 0.04 A. Peak 4378 from cnoeabs.peaks (0.74, 4.51, 54.41 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + HA LEU 91 OK 100 100 100 100 1.9-4.0 3.9=97, 2.1/4401=91...(20) QD2 LEU 93 + HA LEU 91 OK 90 97 95 98 4.1-5.7 7604/3.0=47...(15) Violated in 1 structures by 0.00 A. Peak 4379 from cnoeabs.peaks (7.75, 1.74, 44.63 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.3-2.9 1217=100, 1218/1.8=85...(17) H SER 90 + HB2 LEU 91 OK 69 73 100 94 4.5-5.0 7570=44, 4.6/1217=40...(13) H ASN 118 - HB2 LEU 91 far 0 97 0 - 8.1-9.1 H LEU 58 - HB2 LEU 91 far 0 73 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (4.51, 1.74, 44.63 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HB2 LEU 91 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (1.74, 1.74, 44.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 91 + HB2 LEU 91 OK 100 100 - 100 Peak 4382 from cnoeabs.peaks (1.43, 1.74, 44.63 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 91 + HB2 LEU 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 59 - HB2 LEU 91 far 0 65 0 - 4.9-8.3 QB ALA 89 - HB2 LEU 91 far 0 97 0 - 6.5-6.9 QB ALA 122 - HB2 LEU 91 far 0 90 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (1.49, 1.74, 44.63 ppm; 3.26 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 93 + HB2 LEU 91 OK 97 100 100 97 2.0-4.6 2.1/7604=41, 4395=38...(35) HB2 LEU 93 + HB2 LEU 91 OK 49 73 70 95 2.6-5.3 3.1/7604=33, 3.8/7594=26...(32) HG2 ARG 92 - HB2 LEU 91 far 0 81 0 - 5.2-7.3 HG3 ARG 92 - HB2 LEU 91 far 0 85 0 - 5.2-7.3 HB3 LEU 58 - HB2 LEU 91 far 0 100 0 - 7.7-10.9 HG2 ARG 85 - HB2 LEU 91 far 0 98 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 4384 from cnoeabs.peaks (0.82, 1.74, 44.63 ppm; 3.54 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 93 + HB2 LEU 91 OK 93 95 100 99 2.3-4.7 2.1/7604=49, 2.1/4395=32...(29) QD1 LEU 59 + HB2 LEU 91 OK 35 68 75 68 4.0-6.4 1220/1217=15...(16) Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (0.74, 1.74, 44.63 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 93 + HB2 LEU 91 OK 96 97 100 99 1.8-4.3 7604=54, 4392/1.8=34...(36) QD1 LEU 84 - HB2 LEU 91 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4386 from cnoeabs.peaks (7.75, 1.43, 44.63 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 91 + HB3 LEU 91 OK 100 100 100 100 3.6-3.6 4.0=100 H SER 90 - HB3 LEU 91 far 0 73 0 - 5.9-6.0 H ASN 118 - HB3 LEU 91 far 0 97 0 - 7.2-8.5 H LEU 58 - HB3 LEU 91 far 0 73 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 4387 from cnoeabs.peaks (4.51, 1.43, 44.63 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (1.74, 1.43, 44.63 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + HB3 LEU 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 117 - HB3 LEU 91 far 0 63 0 - 6.0-8.6 HB3 LEU 55 - HB3 LEU 91 far 0 89 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (1.43, 1.43, 44.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 91 + HB3 LEU 91 OK 100 100 - 100 Peak 4390 from cnoeabs.peaks (1.49, 1.43, 44.63 ppm; 3.25 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 93 + HB3 LEU 91 OK 66 73 95 95 2.8-4.8 3.8/7582=24, 3.1/4392=22...(34) HG LEU 93 + HB3 LEU 91 OK 29 100 30 97 2.3-5.6 4395/1.8=30, 2.1/4392=29...(36) HG2 ARG 92 - HB3 LEU 91 far 0 81 0 - 5.5-7.8 HG3 ARG 92 - HB3 LEU 91 far 0 85 0 - 5.5-7.8 HB3 LEU 58 - HB3 LEU 91 far 0 100 0 - 7.2-10.2 HG2 LYS 119 - HB3 LEU 91 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (0.82, 1.43, 44.63 ppm; 3.51 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 93 + HB3 LEU 91 OK 94 95 100 99 1.9-4.8 2.1/4392=34, ~7604=32...(33) QD1 LEU 59 + HB3 LEU 91 OK 28 68 65 64 4.0-6.0 1220/1218=15...(17) HB2 ASN 118 - HB3 LEU 91 far 0 99 0 - 9.1-11.1 QG1 VAL 115 - HB3 LEU 91 far 0 93 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4392 from cnoeabs.peaks (0.74, 1.43, 44.63 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.1-2.6 3.1=100 QD2 LEU 93 + HB3 LEU 91 OK 96 97 100 99 2.0-4.6 7604/1.8=49, 4406/3.1=29...(36) Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (7.75, 1.49, 26.38 ppm; 4.10 A): 2 out of 12 assignments used, quality = 1.00: * H LEU 91 + HG LEU 91 OK 100 100 100 100 1.9-4.1 1219=91, 1218/4396=78...(17) H SER 90 + HG LEU 91 OK 44 73 65 93 3.8-6.5 4.6/1219=43, 7570/3.0=39...(14) H LEU 91 - HG2 ARG 92 poor 15 43 35 - 4.1-7.0 H LEU 91 - HG3 ARG 92 poor 12 46 25 - 4.1-7.1 H LEU 91 - HG LEU 93 far 9 91 10 - 4.5-7.2 H SER 90 - HG2 ARG 92 poor 8 26 30 - 4.1-7.4 H SER 90 - HG3 ARG 92 poor 6 28 20 - 4.3-7.5 H ASN 118 - HG LEU 91 far 0 97 0 - 6.2-8.9 H SER 90 - HG LEU 93 far 0 61 0 - 6.4-8.8 H LEU 58 - HG LEU 91 far 0 73 0 - 7.7-9.7 H ASN 118 - HG LEU 93 far 0 86 0 - 8.2-9.8 H LEU 126 - HG LEU 91 far 0 78 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (4.51, 1.49, 26.38 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 91 + HG LEU 91 OK 100 100 100 100 3.5-3.7 3.7=100 HA LEU 91 - HG2 ARG 92 poor 20 43 45 - 4.0-6.8 HA LEU 91 - HG3 ARG 92 poor 19 46 40 - 4.2-6.6 HA LEU 91 - HG LEU 93 far 9 91 10 - 3.8-7.3 Violated in 0 structures by 0.00 A. Peak 4395 from cnoeabs.peaks (1.74, 1.49, 26.38 ppm; 3.50 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 91 + HG LEU 91 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 91 + HG LEU 93 OK 90 91 100 99 2.0-4.6 7604/2.1=47, 4383=39...(37) HG LEU 117 - HG LEU 91 far 9 63 15 - 3.8-7.2 HB3 LEU 55 - HG LEU 91 far 4 89 5 - 4.8-9.0 HB2 LEU 91 - HG2 ARG 92 far 0 43 0 - 5.2-7.3 HB2 LEU 91 - HG3 ARG 92 far 0 46 0 - 5.2-7.3 HG LEU 117 - HG LEU 93 far 0 51 0 - 6.8-9.6 HB3 LEU 55 - HG LEU 93 far 0 75 0 - 8.6-11.2 HD2 LYS 109 - HG LEU 93 far 0 51 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (1.43, 1.49, 26.38 ppm; 2.71 A): 1 out of 14 assignments used, quality = 0.98: * HB3 LEU 91 + HG LEU 91 OK 98 100 100 98 2.3-3.0 3.0=74, 4410/2.1=42...(17) HG LEU 59 - HG LEU 91 far 10 65 15 - 3.8-7.0 HB3 LEU 91 - HG LEU 93 far 9 91 10 - 2.3-5.6 QB ALA 89 - HG3 ARG 92 far 0 42 0 - 5.0-7.0 QB ALA 89 - HG2 ARG 92 far 0 39 0 - 5.0-7.0 HB3 LEU 91 - HG2 ARG 92 far 0 43 0 - 5.5-7.8 HB3 LEU 91 - HG3 ARG 92 far 0 46 0 - 5.5-7.8 QB ALA 89 - HG LEU 91 far 0 97 0 - 6.0-8.4 QB ALA 122 - HG LEU 91 far 0 90 0 - 7.4-10.7 QB ALA 89 - HG LEU 93 far 0 84 0 - 7.6-9.4 HG LEU 59 - HG3 ARG 92 far 0 24 0 - 7.6-12.7 HG LEU 59 - HG2 ARG 92 far 0 23 0 - 7.7-13.2 HG LEU 59 - HG LEU 93 far 0 54 0 - 8.6-12.4 QB ALA 122 - HG LEU 93 far 0 77 0 - 9.3-12.5 Violated in 13 structures by 0.20 A. Peak 4397 from cnoeabs.peaks (1.49, 1.49, 26.38 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 91 + HG LEU 91 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 90 90 - 100 HG3 ARG 92 + HG3 ARG 92 OK 34 34 - 100 HG2 ARG 92 + HG2 ARG 92 OK 29 29 - 100 Peak 4398 from cnoeabs.peaks (0.82, 1.49, 26.38 ppm; 3.31 A): 4 out of 15 assignments used, quality = 1.00: * QD2 LEU 91 + HG LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 + HG LEU 93 OK 82 82 100 100 2.1-2.1 2.1=100 QD1 LEU 93 + HG LEU 91 OK 73 95 80 97 3.6-5.6 4510/2.1=29...(30) QD1 LEU 59 + HG LEU 91 OK 36 68 85 62 2.3-5.1 1220/1219=12...(16) QD2 LEU 91 - HG LEU 93 far 5 91 5 - 4.3-6.7 QD2 LEU 91 - HG2 ARG 92 far 0 43 0 - 5.4-7.8 QD2 LEU 91 - HG3 ARG 92 far 0 46 0 - 5.5-7.7 QD1 LEU 59 - HG LEU 93 far 0 56 0 - 6.0-10.0 QD1 LEU 59 - HG2 ARG 92 far 0 24 0 - 6.3-9.7 QD1 LEU 59 - HG3 ARG 92 far 0 25 0 - 6.9-9.4 QD1 LEU 93 - HG3 ARG 92 far 0 40 0 - 7.5-8.9 QD1 LEU 93 - HG2 ARG 92 far 0 37 0 - 7.8-8.9 HB2 ASN 118 - HG LEU 91 far 0 99 0 - 8.0-10.9 QG1 VAL 115 - HG LEU 93 far 0 80 0 - 9.0-9.8 QG1 VAL 115 - HG LEU 91 far 0 93 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (0.74, 1.49, 26.38 ppm; 2.96 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 91 + HG LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 93 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 91 OK 82 97 90 95 2.6-6.3 4406/2.1=31, 7604/3.0=27...(31) QD1 LEU 91 + HG LEU 93 OK 51 91 60 93 3.3-6.7 4510/2.1=24, 4411=22...(33) QD2 LEU 93 - HG3 ARG 92 far 0 42 0 - 5.3-7.4 QD1 LEU 91 - HG2 ARG 92 far 0 43 0 - 5.3-8.5 QD1 LEU 91 - HG3 ARG 92 far 0 46 0 - 5.4-8.5 QD2 LEU 93 - HG2 ARG 92 far 0 39 0 - 5.6-7.4 QD1 LEU 84 - HG LEU 93 far 0 90 0 - 7.8-11.1 QD1 LEU 84 - HG LEU 91 far 0 100 0 - 9.5-11.7 QG2 ILE 63 - HG LEU 91 far 0 89 0 - 9.7-13.4 QD1 LEU 114 - HG LEU 93 far 0 70 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (7.75, 0.82, 22.64 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 91 + QD2 LEU 91 OK 100 100 100 100 1.9-2.8 3.0/4401=74, 1219/2.1=71...(18) H SER 90 + QD2 LEU 91 OK 70 73 100 95 3.6-4.4 7570/3.1=32, 7568=29...(14) H LEU 58 - QD2 LEU 91 far 0 73 0 - 5.7-7.4 H ASN 118 - QD2 LEU 91 far 0 97 0 - 6.0-7.2 H LEU 126 - QD2 LEU 91 far 0 78 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (4.51, 0.82, 22.64 ppm; 2.87 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 91 + QD2 LEU 91 OK 99 100 100 99 2.0-3.2 4377=80, 3.0/4403=34...(19) Violated in 7 structures by 0.08 A. Peak 4402 from cnoeabs.peaks (1.74, 0.82, 22.64 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 117 + QD2 LEU 91 OK 23 63 50 74 3.3-5.7 2.1/8369=21, 4409/2.1=17...(17) HB3 LEU 55 - QD2 LEU 91 lone 2 89 25 10 3.9-6.7 7530/7587=6, ~7007=3 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (1.43, 0.82, 22.64 ppm; 2.90 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.3-3.2 3.1=79, 4396/2.1=65...(18) HG LEU 59 + QD2 LEU 91 OK 30 65 100 45 1.9-4.1 3415=9, 4410/2.1=9...(14) QB ALA 89 - QD2 LEU 91 far 0 97 0 - 5.4-6.1 QB ALA 122 - QD2 LEU 91 far 0 90 0 - 6.5-8.1 HB2 LEU 51 - QD2 LEU 91 far 0 98 0 - 9.9-12.3 Violated in 3 structures by 0.02 A. Peak 4404 from cnoeabs.peaks (1.49, 0.82, 22.64 ppm; 2.84 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 58 - QD2 LEU 91 poor 20 100 20 - 3.6-6.1 HG LEU 93 - QD2 LEU 91 far 5 100 5 - 4.3-6.7 HB2 LEU 93 - QD2 LEU 91 far 0 73 0 - 4.9-6.4 HG2 ARG 92 - QD2 LEU 91 far 0 81 0 - 5.4-7.8 HG3 ARG 92 - QD2 LEU 91 far 0 85 0 - 5.5-7.7 HG2 LYS 119 - QD2 LEU 91 far 0 60 0 - 8.3-9.7 HG3 ARG 57 - QD2 LEU 91 far 0 78 0 - 8.5-11.0 HG2 ARG 85 - QD2 LEU 91 far 0 98 0 - 8.7-11.4 HB3 LEU 114 - QD2 LEU 91 far 0 97 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (0.82, 0.82, 22.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 91 + QD2 LEU 91 OK 100 100 - 100 Peak 4406 from cnoeabs.peaks (0.74, 0.82, 22.64 ppm; 2.66 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 91 + QD2 LEU 91 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 93 + QD2 LEU 91 OK 83 97 90 96 2.7-5.8 4504=39, 7604/3.1=20...(40) QG2 ILE 63 - QD2 LEU 91 far 0 89 0 - 8.3-10.1 QD1 LEU 84 - QD2 LEU 91 far 0 100 0 - 8.5-10.2 QD1 LEU 114 - QD2 LEU 91 far 0 83 0 - 8.8-10.0 QG2 VAL 66 - QD2 LEU 91 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (7.75, 0.74, 26.35 ppm; 3.98 A): 3 out of 8 assignments used, quality = 1.00: * H LEU 91 + QD1 LEU 91 OK 100 100 100 100 3.1-3.8 1219/2.1=76, 4.5=71...(18) H SER 90 + QD1 LEU 91 OK 63 73 90 95 5.2-5.6 7570/3.1=36, 4400/2.1=31...(14) H ASN 118 + QD1 LEU 91 OK 39 97 65 61 4.6-7.3 3.6/8004=26...(7) H LEU 126 - QD1 LEU 91 far 0 78 0 - 6.2-11.4 H LEU 58 - QD1 LEU 91 far 0 73 0 - 6.4-8.0 H ASN 118 - QD1 LEU 114 far 0 50 0 - 6.5-7.2 H GLY 48 - QD1 LEU 114 far 0 37 0 - 7.8-10.0 H LEU 58 - QD1 LEU 114 far 0 33 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (4.51, 0.74, 26.35 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 91 + QD1 LEU 91 OK 100 100 100 100 1.9-4.0 3.9=100 HA LEU 101 - QD1 LEU 114 far 0 46 0 - 7.1-8.0 HA LEU 27 - QD1 LEU 114 far 0 24 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 4409 from cnoeabs.peaks (1.74, 0.74, 26.35 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 117 + QD1 LEU 91 OK 34 63 75 73 3.6-7.1 2.1/8372=19, 3.6/8004=18...(16) HB3 LEU 55 - QD1 LEU 91 far 9 89 10 - 3.5-8.6 HB2 LEU 45 - QD1 LEU 114 lone 4 40 70 13 4.5-5.4 8742/8373=3, ~2916=3...(5) HG LEU 117 - QD1 LEU 114 far 0 27 0 - 6.0-7.8 HG2 GLN 42 - QD1 LEU 114 far 0 31 0 - 6.4-8.6 HB3 LEU 55 - QD1 LEU 114 far 0 42 0 - 7.7-9.8 HB3 LYS 46 - QD1 LEU 114 far 0 42 0 - 8.6-10.5 HB2 ARG 53 - QD1 LEU 114 far 0 52 0 - 9.0-11.2 HD2 LYS 109 - QD1 LEU 114 far 0 27 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (1.43, 0.74, 26.35 ppm; 3.04 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.1-2.6 3.1=91, 4396/2.1=70...(20) HG LEU 59 - QD1 LEU 91 poor 19 65 65 43 2.5-6.2 4403/2.1=15, 2.1/4412=10...(11) HB3 LEU 45 - QD1 LEU 114 poor 7 37 20 - 4.4-5.2 HB2 LEU 51 - QD1 LEU 114 far 0 50 0 - 5.7-7.9 QB ALA 122 - QD1 LEU 91 far 0 90 0 - 6.1-7.6 HB3 LEU 101 - QD1 LEU 114 far 0 50 0 - 6.1-8.6 QB ALA 89 - QD1 LEU 91 far 0 97 0 - 6.6-6.9 HG LEU 24 - QD1 LEU 114 far 0 37 0 - 7.9-9.2 HB2 LEU 51 - QD1 LEU 91 far 0 98 0 - 8.0-14.2 QB ALA 98 - QD1 LEU 114 far 0 52 0 - 9.2-10.2 QB ALA 122 - QD1 LEU 114 far 0 44 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 4411 from cnoeabs.peaks (1.49, 0.74, 26.35 ppm; 2.92 A): 4 out of 18 assignments used, quality = 1.00: * HG LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 93 + QD1 LEU 91 OK 51 100 55 93 3.3-6.7 2.1/4510=25, 4395/3.1=17...(35) HB3 LEU 114 + QD1 LEU 114 OK 46 49 100 93 2.2-2.4 3.1=82, 1355/1358=25...(8) HB2 LEU 93 + QD1 LEU 91 OK 39 73 60 89 3.1-6.5 1.8/8371=18, 3.1/4510=17...(33) HB3 LEU 58 - QD1 LEU 91 far 15 100 15 - 4.3-7.2 QB ALA 14 - QD1 LEU 114 far 2 33 5 - 4.3-5.3 HG2 ARG 92 - QD1 LEU 91 far 0 81 0 - 5.3-8.5 HG3 ARG 92 - QD1 LEU 91 far 0 85 0 - 5.4-8.5 HB3 LEU 114 - QD1 LEU 91 far 0 97 0 - 7.3-11.2 HG2 LYS 119 - QD1 LEU 91 far 0 60 0 - 7.3-8.8 HB2 LEU 24 - QD1 LEU 114 far 0 42 0 - 8.1-9.3 HG3 ARG 57 - QD1 LEU 114 far 0 36 0 - 8.5-11.8 HG3 ARG 57 - QD1 LEU 91 far 0 78 0 - 8.9-11.0 HG2 LYS 119 - QD1 LEU 114 far 0 26 0 - 9.1-10.6 HG2 LYS 109 - QD1 LEU 114 far 0 50 0 - 9.3-10.3 HG2 ARG 85 - QD1 LEU 91 far 0 98 0 - 9.3-12.1 HB3 LEU 58 - QD1 LEU 114 far 0 54 0 - 9.7-12.4 HG LEU 93 - QD1 LEU 114 far 0 54 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4412 from cnoeabs.peaks (0.82, 0.74, 26.35 ppm; 2.52 A): 4 out of 14 assignments used, quality = 1.00: * QD2 LEU 91 + QD1 LEU 91 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 93 + QD1 LEU 91 OK 56 95 65 91 1.8-5.7 4510=33, 8378/8053=14...(31) QD1 LEU 59 + QD1 LEU 91 OK 28 68 90 46 1.8-5.0 2.1/4410=7, ~3415=5...(19) QD1 LEU 111 + QD1 LEU 114 OK 24 40 95 62 1.9-4.0 5024=19, 8166/6336=8...(17) HB2 ASN 118 - QD1 LEU 91 far 0 99 0 - 6.0-9.0 QG1 VAL 115 - QD1 LEU 114 far 0 46 0 - 6.1-6.4 HB2 ASN 118 - QD1 LEU 114 far 0 52 0 - 6.5-8.6 QD1 LEU 93 - QD1 LEU 114 far 0 47 0 - 6.9-8.3 QG1 VAL 115 - QD1 LEU 91 far 0 93 0 - 7.1-9.2 QD1 ILE 22 - QD1 LEU 114 far 0 45 0 - 7.8-8.7 HG13 ILE 22 - QD1 LEU 114 far 0 36 0 - 8.1-10.0 QD2 LEU 91 - QD1 LEU 114 far 0 54 0 - 8.8-10.0 QD1 LEU 59 - QD1 LEU 114 far 0 30 0 - 8.9-12.3 QD1 LEU 111 - QD1 LEU 91 far 0 85 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4413 from cnoeabs.peaks (0.74, 0.74, 26.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + QD1 LEU 91 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 38 38 - 100 Peak 4414 from cnoeabs.peaks (7.96, 4.18, 56.14 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HA ARG 92 OK 100 100 100 100 2.3-2.3 3.0=100 H ALA 89 - HA ARG 92 far 10 100 10 - 4.5-5.1 HE ARG 85 - HA ARG 92 far 0 83 0 - 6.7-12.4 Violated in 0 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (4.18, 4.18, 56.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 92 + HA ARG 92 OK 100 100 - 100 HA LEU 126 + HA LEU 126 OK 49 49 - 100 Peak 4416 from cnoeabs.peaks (1.88, 4.18, 56.14 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 58 - HA LEU 126 far 0 74 0 - 5.7-14.1 HB2 LEU 84 - HA ARG 92 far 0 65 0 - 9.3-11.6 Violated in 7 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (1.81, 4.18, 56.14 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 ARG 57 - HA LEU 126 far 0 73 0 - 7.8-20.0 HB2 PRO 60 - HA LEU 126 far 0 74 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (1.51, 4.18, 56.14 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 92 + HA ARG 92 OK 94 100 100 94 2.4-3.6 3.9=60, 3.0/4455=20...(19) HG3 ARG 92 + HA ARG 92 OK 94 100 100 94 2.1-3.8 3.9=60, 3.0/4455=20...(19) HG LEU 93 - HA ARG 92 far 0 87 0 - 4.9-6.7 HB3 LEU 58 - HA LEU 126 far 0 49 0 - 5.7-15.4 HG LEU 91 - HA ARG 92 far 0 81 0 - 6.0-7.4 HG2 ARG 85 - HA ARG 92 far 0 96 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 4419 from cnoeabs.peaks (1.51, 4.18, 56.14 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: HG2 ARG 92 + HA ARG 92 OK 94 100 100 94 2.4-3.6 3.9=60, 3.0/4455=20...(20) * HG3 ARG 92 + HA ARG 92 OK 94 100 100 94 2.1-3.8 3.9=60, 3.0/4455=20...(19) HG LEU 93 - HA ARG 92 far 0 90 0 - 4.9-6.7 HB3 LEU 58 - HA LEU 126 far 0 53 0 - 5.7-15.4 HG LEU 91 - HA ARG 92 far 0 85 0 - 6.0-7.4 HG2 ARG 85 - HA ARG 92 far 0 97 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 4420 from cnoeabs.peaks (3.15, 4.18, 56.14 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.2-4.6 5.0=54, 1.8/4463=39...(25) HD3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.2-4.7 5.0=54, 1.8/4455=39...(25) Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (3.15, 4.18, 56.14 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.2-4.6 5.0=54, 1.8/4463=39...(25) * HD3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.2-4.7 5.0=54, 1.8/4455=39...(25) Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.96, 1.88, 27.57 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HB2 ARG 92 OK 100 100 100 100 3.2-4.0 3.6=100 H ALA 89 - HB2 ARG 92 far 0 100 0 - 6.6-7.7 HE ARG 85 - HB2 ARG 92 far 0 83 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (4.18, 1.88, 27.57 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (1.88, 1.88, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 92 + HB2 ARG 92 OK 100 100 - 100 Peak 4425 from cnoeabs.peaks (1.81, 1.88, 27.57 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (1.51, 1.88, 27.57 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB2 ARG 92 far 9 87 10 - 4.6-7.8 HG LEU 91 - HB2 ARG 92 far 0 81 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (1.51, 1.88, 27.57 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 93 - HB2 ARG 92 far 9 90 10 - 4.6-7.8 HG LEU 91 - HB2 ARG 92 far 0 85 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 4428 from cnoeabs.peaks (3.15, 1.88, 27.57 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.0-4.0 3.5=100 HD3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (3.15, 1.88, 27.57 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.0-4.0 3.5=100 * HD3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (7.96, 1.81, 27.57 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 92 + HB3 ARG 92 OK 100 100 100 100 3.1-4.1 3.6=100 H ALA 89 - HB3 ARG 92 far 0 100 0 - 6.6-7.7 H VAL 66 - HG3 ARG 53 far 0 81 0 - 7.6-11.0 HE ARG 85 - HB3 ARG 92 far 0 83 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (4.18, 1.81, 27.57 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.4-2.8 3.0=100 HA PRO 68 - HG3 ARG 53 far 8 80 10 - 4.9-8.0 HA VAL 66 - HG3 ARG 53 far 0 42 0 - 6.6-9.6 HA GLU 56 - HG3 ARG 53 far 0 65 0 - 6.9-9.2 HA GLU 28 - HG3 ARG 53 far 0 44 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (1.88, 1.81, 27.57 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 50 - HG3 ARG 53 far 0 76 0 - 4.4-8.7 HG3 PRO 68 - HG3 ARG 53 far 0 79 0 - 7.6-10.9 HG LEU 55 - HG3 ARG 53 far 0 77 0 - 8.8-10.5 HB3 GLU 28 - HG3 ARG 53 far 0 79 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 4433 from cnoeabs.peaks (1.81, 1.81, 27.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 92 + HB3 ARG 92 OK 100 100 - 100 HG3 ARG 53 + HG3 ARG 53 OK 58 58 - 100 Peak 4434 from cnoeabs.peaks (1.51, 1.81, 27.57 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 93 - HB3 ARG 92 far 9 87 10 - 4.9-7.9 HG LEU 91 - HB3 ARG 92 far 0 81 0 - 6.5-8.5 HB2 LEU 24 - HG3 ARG 53 far 0 80 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (1.51, 1.81, 27.57 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB3 ARG 92 far 9 90 10 - 4.9-7.9 HG LEU 91 - HB3 ARG 92 far 0 85 0 - 6.5-8.5 HB2 LEU 24 - HG3 ARG 53 far 0 80 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 4436 from cnoeabs.peaks (3.15, 1.81, 27.57 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.0-4.2 3.5=100 HD3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 53 + HG3 ARG 53 OK 44 44 100 100 2.4-3.0 3.0=100 HD3 ARG 57 - HG3 ARG 53 far 0 52 0 - 5.6-9.0 Violated in 0 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (3.15, 1.81, 27.57 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: HD2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.0-4.2 3.5=100 * HD3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 53 + HG3 ARG 53 OK 46 46 100 100 2.4-3.0 3.0=100 HD3 ARG 57 - HG3 ARG 53 far 0 50 0 - 5.6-9.0 Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (7.96, 1.51, 26.76 ppm; 4.11 A): 3 out of 10 assignments used, quality = 1.00: * H ARG 92 + HG2 ARG 92 OK 98 100 100 98 2.6-4.9 4.9=58, 3.0/4419=38...(15) H ARG 92 + HG3 ARG 92 OK 98 100 100 98 2.6-5.0 4.9=58, 3.0/4418=38...(14) H ARG 92 + HG LEU 91 OK 41 43 100 95 3.9-5.5 5792/2.1=56, 3.6/4376=36...(10) H ALA 89 - HG3 ARG 92 poor 20 100 20 - 5.1-8.1 H ALA 89 - HG LEU 91 poor 17 42 65 61 5.0-7.8 5789/3.0=25...(6) H ALA 89 - HG2 ARG 92 lone 1 100 25 3 4.9-8.1 1494/1219=2 HE ARG 85 - HG2 ARG 92 far 0 83 0 - 7.9-15.1 HE ARG 85 - HG LEU 91 far 0 30 0 - 8.3-14.7 HE ARG 85 - HG3 ARG 92 far 0 83 0 - 9.6-15.0 H LEU 114 - HG LEU 91 far 0 40 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (4.18, 1.51, 26.76 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.6 3.9=100 HA ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.1-3.8 3.9=100 HA ARG 92 - HG LEU 91 far 0 43 0 - 6.0-7.4 HA GLU 56 - HG LEU 91 far 0 34 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (1.88, 1.51, 26.76 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 55 - HG LEU 91 far 2 41 5 - 4.9-8.4 HB2 LEU 58 - HG LEU 91 far 0 43 0 - 6.4-10.2 HB2 ARG 92 - HG LEU 91 far 0 43 0 - 6.4-7.3 HB2 LYS 119 - HG LEU 91 far 0 40 0 - 6.9-9.8 HB2 LEU 84 - HG LEU 91 far 0 23 0 - 9.1-11.8 HG LEU 84 - HG LEU 91 far 0 38 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (1.81, 1.51, 26.76 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 92 - HG LEU 91 far 0 43 0 - 6.5-8.5 HG13 ILE 63 - HG LEU 91 far 0 37 0 - 9.8-13.9 HB3 ARG 57 - HG LEU 91 far 0 42 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 29 29 - 100 Peak 4443 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 32 32 - 100 Reference assignment not found: HG3 ARG 92 - HG2 ARG 92 Peak 4444 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 - HG LEU 91 far 0 43 0 - 6.1-10.3 HD3 ARG 92 - HG LEU 91 far 0 43 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 - HG LEU 91 far 0 43 0 - 6.1-10.3 HD3 ARG 92 - HG LEU 91 far 0 43 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 4446 from cnoeabs.peaks (7.96, 1.51, 26.76 ppm; 4.11 A): 3 out of 10 assignments used, quality = 1.00: H ARG 92 + HG2 ARG 92 OK 98 100 100 98 2.6-4.9 4.9=58, 3.0/4419=38...(15) * H ARG 92 + HG3 ARG 92 OK 98 100 100 98 2.6-5.0 4.9=58, 3.0/4418=38...(14) H ARG 92 + HG LEU 91 OK 44 46 100 96 3.9-5.5 5792/2.1=56, 3.6/4376=38...(10) H ALA 89 - HG3 ARG 92 poor 20 100 20 - 5.1-8.1 H ALA 89 - HG LEU 91 poor 18 45 65 62 5.0-7.8 5789/3.0=25...(6) H ALA 89 - HG2 ARG 92 lone 1 100 25 3 4.9-8.1 1494/1219=2 HE ARG 85 - HG2 ARG 92 far 0 83 0 - 7.9-15.1 HE ARG 85 - HG LEU 91 far 0 33 0 - 8.3-14.7 HE ARG 85 - HG3 ARG 92 far 0 83 0 - 9.6-15.0 H LEU 114 - HG LEU 91 far 0 43 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4447 from cnoeabs.peaks (4.18, 1.51, 26.76 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.1-3.8 3.9=100 HA ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.6 3.9=100 HA ARG 92 - HG LEU 91 far 0 46 0 - 6.0-7.4 HA GLU 56 - HG LEU 91 far 0 36 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 4448 from cnoeabs.peaks (1.88, 1.51, 26.76 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 55 - HG LEU 91 far 2 44 5 - 4.9-8.4 HB2 LEU 58 - HG LEU 91 far 0 46 0 - 6.4-10.2 HB2 ARG 92 - HG LEU 91 far 0 46 0 - 6.4-7.3 HB2 LYS 119 - HG LEU 91 far 0 43 0 - 6.9-9.8 HB2 LEU 84 - HG LEU 91 far 0 24 0 - 9.1-11.8 HG LEU 84 - HG LEU 91 far 0 41 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (1.81, 1.51, 26.76 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 - HG LEU 91 far 0 46 0 - 6.5-8.5 HG13 ILE 63 - HG LEU 91 far 0 39 0 - 9.8-13.9 HB3 ARG 57 - HG LEU 91 far 0 45 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 32 32 - 100 Reference assignment not found: HG2 ARG 92 - HG3 ARG 92 Peak 4451 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 34 34 - 100 Peak 4452 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 - HG LEU 91 far 0 46 0 - 6.1-10.3 HD3 ARG 92 - HG LEU 91 far 0 46 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 4453 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 - HG LEU 91 far 0 46 0 - 6.1-10.3 HD3 ARG 92 - HG LEU 91 far 0 46 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (7.96, 3.15, 42.96 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 92 + HD2 ARG 92 OK 99 100 100 99 2.5-5.6 3.6/4456=36, 6.1=36...(16) H ARG 92 + HD3 ARG 92 OK 99 100 100 99 2.7-5.7 3.6/4456=36, 6.1=36...(16) H ALA 89 - HD3 ARG 92 poor 20 100 20 - 5.2-8.3 HE ARG 85 - HD3 ARG 81 far 2 37 5 - 5.4-11.7 H ALA 89 - HD2 ARG 92 lone 0 100 25 1 5.1-8.1 HE ARG 85 - HD3 ARG 92 far 0 83 0 - 7.4-16.0 HE ARG 85 - HD2 ARG 92 far 0 83 0 - 8.4-16.0 H ALA 89 - HD3 ARG 81 far 0 50 0 - 8.8-14.2 Violated in 2 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (4.18, 3.15, 42.96 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.2-4.6 5.0=50, 3.0/4456=36...(25) HA ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.2-4.7 5.0=50, 3.0/4456=36...(25) HA SER 78 - HD3 ARG 81 poor 20 39 50 - 3.6-6.8 HA VAL 66 - HD3 ARG 81 far 0 25 0 - 8.9-12.9 Violated in 2 structures by 0.00 A. Peak 4456 from cnoeabs.peaks (1.88, 3.15, 42.96 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 92 + HD2 ARG 92 OK 98 100 100 98 2.0-4.0 3.5=76, 1.8/4457=32...(21) HB2 ARG 92 + HD3 ARG 92 OK 98 100 100 98 2.3-4.1 3.5=76, 1.8/4457=32...(21) HB2 LEU 84 - HD3 ARG 81 far 1 27 5 - 4.5-8.5 HG LEU 84 - HD3 ARG 81 far 0 46 0 - 5.7-8.1 HG LEU 55 - HD2 ARG 92 far 0 99 0 - 9.7-15.4 Violated in 6 structures by 0.01 A. Peak 4457 from cnoeabs.peaks (1.81, 3.15, 42.96 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.0-4.2 3.5=93, 1.8/4456=39...(21) HB3 ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.3-4.2 3.5=93, 1.8/4456=39...(21) HG13 ILE 63 - HD3 ARG 81 far 0 44 0 - 9.4-14.9 Violated in 1 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: * HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 46 0 - 5.4-10.5 HG LEU 91 - HD2 ARG 92 far 0 81 0 - 6.1-10.3 HG LEU 93 - HD3 ARG 92 far 0 87 0 - 6.1-10.8 HG LEU 91 - HD3 ARG 92 far 0 81 0 - 6.4-9.7 HG LEU 93 - HD2 ARG 92 far 0 87 0 - 6.6-10.9 HG2 ARG 85 - HD2 ARG 92 far 0 96 0 - 9.4-13.2 HG2 ARG 85 - HD3 ARG 92 far 0 96 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4459 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: * HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 47 0 - 5.4-10.5 HG LEU 91 - HD2 ARG 92 far 0 85 0 - 6.1-10.3 HG LEU 93 - HD3 ARG 92 far 0 90 0 - 6.1-10.8 HG LEU 91 - HD3 ARG 92 far 0 85 0 - 6.4-9.7 HG LEU 93 - HD2 ARG 92 far 0 90 0 - 6.6-10.9 HG2 ARG 85 - HD2 ARG 92 far 0 97 0 - 9.4-13.2 HG2 ARG 85 - HD3 ARG 92 far 0 97 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 39 39 - 100 Peak 4461 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 38 38 - 100 Reference assignment not found: HD3 ARG 92 - HD2 ARG 92 Peak 4463 from cnoeabs.peaks (4.18, 3.15, 42.96 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.2-4.6 5.0=50, 3.0/4464=36...(25) * HA ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.2-4.7 5.0=50, 3.0/4464=36...(25) HA SER 78 - HD3 ARG 81 poor 19 38 50 - 3.6-6.8 HA VAL 66 - HD3 ARG 81 far 0 24 0 - 8.9-12.9 Violated in 2 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (1.88, 3.15, 42.96 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: HB2 ARG 92 + HD2 ARG 92 OK 98 100 100 98 2.0-4.0 3.5=76, 1.8/4465=32...(21) * HB2 ARG 92 + HD3 ARG 92 OK 98 100 100 98 2.3-4.1 3.5=76, 1.8/4465=32...(21) HB2 LEU 84 - HD3 ARG 81 far 1 26 5 - 4.5-8.5 HG LEU 84 - HD3 ARG 81 far 0 44 0 - 5.7-8.1 HG LEU 55 - HD2 ARG 92 far 0 99 0 - 9.7-15.4 Violated in 6 structures by 0.01 A. Peak 4465 from cnoeabs.peaks (1.81, 3.15, 42.96 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.0-4.2 3.5=93, 1.8/4464=39...(21) * HB3 ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.3-4.2 3.5=93, 1.8/4464=39...(21) HG13 ILE 63 - HD3 ARG 81 far 0 42 0 - 9.4-14.9 Violated in 1 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) * HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 44 0 - 5.4-10.5 HG LEU 91 - HD2 ARG 92 far 0 81 0 - 6.1-10.3 HG LEU 93 - HD3 ARG 92 far 0 87 0 - 6.1-10.8 HG LEU 91 - HD3 ARG 92 far 0 81 0 - 6.4-9.7 HG LEU 93 - HD2 ARG 92 far 0 87 0 - 6.6-10.9 HG2 ARG 85 - HD2 ARG 92 far 0 96 0 - 9.4-13.2 HG2 ARG 85 - HD3 ARG 92 far 0 96 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4467 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 11 assignments used, quality = 1.00: HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) * HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 46 0 - 5.4-10.5 HG LEU 91 - HD2 ARG 92 far 0 85 0 - 6.1-10.3 HG LEU 93 - HD3 ARG 92 far 0 90 0 - 6.1-10.8 HG LEU 91 - HD3 ARG 92 far 0 85 0 - 6.4-9.7 HG LEU 93 - HD2 ARG 92 far 0 90 0 - 6.6-10.9 HG2 ARG 85 - HD2 ARG 92 far 0 97 0 - 9.4-13.2 HG2 ARG 85 - HD3 ARG 92 far 0 97 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4468 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 38 38 - 100 Reference assignment not found: HD2 ARG 92 - HD3 ARG 92 Peak 4469 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 37 37 - 100 Peak 4470 from cnoeabs.peaks (7.09, 4.38, 53.97 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + HA LEU 93 OK 100 100 100 100 2.9-2.9 3.0=100 HE ARG 92 - HA LEU 93 far 5 92 5 - 4.1-8.9 QD PHE 83 - HA LEU 93 far 0 78 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (4.38, 4.38, 53.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 4472 from cnoeabs.peaks (1.47, 4.38, 53.97 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 93 + HA LEU 93 OK 65 65 100 99 2.9-3.6 2.1/4475=61, 2.1/4476=55...(21) HG LEU 91 - HA LEU 93 far 0 73 0 - 6.7-7.3 QB ALA 89 - HA LEU 93 far 0 71 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (1.38, 4.38, 53.97 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.6 3.0=100 QG2 THR 121 - HA LEU 93 far 0 99 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 4474 from cnoeabs.peaks (1.49, 4.38, 53.97 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.9-3.6 2.1/4475=64, 2.1/4476=58...(22) HB2 LEU 93 + HA LEU 93 OK 65 65 100 100 2.3-3.0 3.0=100 HG3 ARG 92 - HA LEU 93 far 0 90 0 - 6.0-6.9 HG2 ARG 92 - HA LEU 93 far 0 87 0 - 6.1-6.9 HG LEU 91 - HA LEU 93 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (0.76, 4.38, 53.97 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.0-4.0 3.8=76, 2.1/4476=60...(24) QD1 LEU 91 - HA LEU 93 far 0 97 0 - 5.6-6.8 Violated in 14 structures by 0.21 A. Peak 4476 from cnoeabs.peaks (0.83, 4.38, 53.97 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.7-4.1 3.8=95, 2.1/4475=75...(22) QD2 LEU 91 - HA LEU 93 far 0 95 0 - 6.6-7.0 QD1 LEU 59 - HA LEU 93 far 0 95 0 - 8.2-10.2 QD2 LEU 55 - HA LEU 93 far 0 85 0 - 9.6-12.3 QG1 VAL 115 - HA LEU 93 far 0 100 0 - 9.7-11.2 Violated in 20 structures by 0.25 A. Peak 4477 from cnoeabs.peaks (7.09, 1.47, 43.83 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.8 3.8=100 HE ARG 92 - HB2 LEU 93 far 0 92 0 - 6.1-10.5 QD PHE 83 - HB3 LEU 58 far 0 33 0 - 7.2-10.2 QD PHE 83 - HB2 LEU 93 far 0 78 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (4.38, 1.47, 43.83 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 116 + HB2 LEU 93 OK 96 97 100 100 3.4-5.5 2.1/7609=76, ~7608=42...(17) HA THR 121 - HB3 LEU 58 poor 18 24 85 89 3.4-6.2 ~8748=27, ~8090=25...(13) HA THR 121 - HB2 LEU 93 far 0 60 0 - 8.4-12.1 HB THR 116 - HB3 LEU 58 far 0 46 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (1.47, 1.47, 43.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 HB3 LEU 58 + HB3 LEU 58 OK 33 33 - 100 Peak 4480 from cnoeabs.peaks (1.38, 1.47, 43.83 ppm; 3.04 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 + HB3 LEU 58 OK 39 49 100 80 1.9-3.9 7062/3.1=28, 8090/1.8=26...(13) HG LEU 59 + HB3 LEU 58 OK 21 37 85 68 2.4-5.5 8304/1.8=16, 3410/4.6=15...(12) QG2 THR 121 - HB2 LEU 93 far 0 99 0 - 6.3-9.3 HG LEU 59 - HB2 LEU 93 far 0 85 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 4481 from cnoeabs.peaks (1.49, 1.47, 43.83 ppm; diagonal): 2 out of 2 assignments used, quality = 0.83: HB2 LEU 93 + HB2 LEU 93 OK 65 65 - 100 HB3 LEU 58 + HB3 LEU 58 OK 49 49 - 100 Reference assignment not found: HG LEU 93 - HB2 LEU 93 Peak 4482 from cnoeabs.peaks (0.76, 1.47, 43.83 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 91 + HB2 LEU 93 OK 67 97 70 100 3.1-6.5 4489/1.8=36...(37) QD1 LEU 91 - HB3 LEU 58 poor 10 46 50 43 4.3-7.2 8085/4480=12, ~8370=9...(8) QD2 LEU 93 - HB3 LEU 58 far 0 50 0 - 6.9-11.1 QD1 LEU 84 - HB2 LEU 93 far 0 99 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (0.83, 1.47, 43.83 ppm; 3.86 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.9 3.1=100 QD2 LEU 91 + HB2 LEU 93 OK 56 95 60 99 4.9-6.4 8369/8178=36...(37) QD1 LEU 59 + HB3 LEU 58 OK 37 44 100 86 2.1-4.8 4.6/274=32, ~8304=21...(15) QD2 LEU 91 - HB3 LEU 58 poor 13 44 75 40 3.6-6.1 8370/3.1=14, 7590/4.6=9...(8) QD2 LEU 55 - HB3 LEU 58 far 2 37 5 - 3.9-8.2 HB2 ASN 118 - HB3 LEU 58 far 0 48 0 - 5.6-9.2 QD1 LEU 59 - HB2 LEU 93 far 0 95 0 - 6.4-9.8 QD1 LEU 93 - HB3 LEU 58 far 0 50 0 - 7.0-10.4 QD2 LEU 55 - HB2 LEU 93 far 0 85 0 - 7.9-11.8 QG1 VAL 115 - HB2 LEU 93 far 0 100 0 - 7.9-9.7 QD2 LEU 114 - HB2 LEU 93 far 0 76 0 - 8.2-9.6 QD2 LEU 114 - HB3 LEU 58 far 0 32 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (7.09, 1.38, 43.83 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.6 3.8=100 HE ARG 92 - HB3 LEU 93 far 0 92 0 - 6.2-10.5 QD PHE 83 - HB3 LEU 93 far 0 78 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (4.38, 1.38, 43.83 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-2.6 3.0=100 HB THR 116 + HB3 LEU 93 OK 96 97 100 100 3.5-5.0 2.1/7608=55, ~7609=51...(17) HA THR 121 - HB3 LEU 93 far 0 60 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (1.47, 1.38, 43.83 ppm; 2.94 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + HB3 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 93 + HB3 LEU 93 OK 65 65 100 100 2.4-3.0 3.0=96, 2.1/4508=63...(19) HG LEU 91 - HB3 LEU 93 far 7 73 10 - 4.3-6.9 QB ALA 89 - HB3 LEU 93 far 0 71 0 - 8.5-9.9 HG2 LYS 119 - HB3 LEU 93 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (1.38, 1.38, 43.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 4488 from cnoeabs.peaks (1.49, 1.38, 43.83 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 93 + HB3 LEU 93 OK 65 65 100 100 1.8-1.8 1.8=100 HG LEU 91 - HB3 LEU 93 far 10 100 10 - 4.3-6.9 HG2 ARG 92 - HB3 LEU 93 far 0 87 0 - 6.5-8.9 HG3 ARG 92 - HB3 LEU 93 far 0 90 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (0.76, 1.38, 43.83 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + HB3 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 91 + HB3 LEU 93 OK 91 97 95 99 3.7-6.2 4510/4508=32, 8371=30...(35) QD1 LEU 84 - HB3 LEU 93 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 4490 from cnoeabs.peaks (0.83, 1.38, 43.83 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.0-2.9 3.1=100 QD2 LEU 91 + HB3 LEU 93 OK 33 95 35 99 4.9-6.5 4504/3.1=35, 2.1/4489=33...(33) QD1 LEU 59 - HB3 LEU 93 far 0 95 0 - 6.7-9.9 QG1 VAL 115 - HB3 LEU 93 far 0 100 0 - 8.1-9.3 QD2 LEU 114 - HB3 LEU 93 far 0 76 0 - 8.2-9.7 QD2 LEU 55 - HB3 LEU 93 far 0 85 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 4491 from cnoeabs.peaks (7.09, 1.49, 26.18 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 93 + HG LEU 93 OK 100 100 100 100 2.0-3.9 4498/2.1=71, 1233/3.0=69...(18) H LEU 93 + HG LEU 91 OK 72 91 80 99 4.3-5.7 7594/3.0=53, 7582/3.0=42...(13) QD PHE 83 - HG LEU 91 far 0 65 0 - 5.4-7.9 HE ARG 92 - HG LEU 91 far 0 79 0 - 6.5-11.0 HE ARG 92 - HG LEU 93 far 0 92 0 - 6.8-11.1 QD PHE 83 - HG LEU 93 far 0 78 0 - 7.0-9.3 HZ PHE 96 - HG LEU 93 far 0 96 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 4492 from cnoeabs.peaks (4.38, 1.49, 26.18 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.9-3.6 4.3=100 HB THR 116 + HG LEU 93 OK 96 97 100 100 4.3-5.6 ~7988=63, ~8377=62...(16) HA THR 121 - HG LEU 91 poor 15 49 30 - 4.2-8.1 HB THR 116 - HG LEU 91 far 0 84 0 - 6.0-8.3 HA LEU 93 - HG LEU 91 far 0 91 0 - 6.7-7.3 HA THR 121 - HG LEU 93 far 0 60 0 - 7.5-12.3 Violated in 0 structures by 0.00 A. Peak 4493 from cnoeabs.peaks (1.47, 1.49, 26.18 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HG LEU 93 + HG LEU 93 OK 65 65 - 100 HG LEU 91 + HG LEU 91 OK 61 61 - 100 Reference assignment not found: HB2 LEU 93 - HG LEU 93 Peak 4494 from cnoeabs.peaks (1.38, 1.49, 26.18 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 121 + HG LEU 91 OK 43 89 70 69 2.1-6.3 8085/2.1=52, ~8376=17...(10) HB3 LEU 93 + HG LEU 91 OK 21 91 25 91 4.3-6.9 4489/2.1=22...(29) HG LEU 59 - HG LEU 91 poor 18 72 25 - 3.8-7.0 QG2 THR 121 - HG LEU 93 far 0 99 0 - 5.6-9.3 HG LEU 59 - HG LEU 93 far 0 85 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (1.49, 1.49, 26.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 90 90 - 100 Peak 4496 from cnoeabs.peaks (0.76, 1.49, 26.18 ppm; 3.32 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 91 + HG LEU 91 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 91 OK 80 91 90 98 2.6-6.3 7604/3.0=35, 4504/2.1=35...(32) QD1 LEU 91 + HG LEU 93 OK 61 97 65 97 3.3-6.7 4510/2.1=30, 4411=21...(34) QD1 LEU 84 - HG LEU 93 far 0 99 0 - 7.8-11.1 QD1 LEU 84 - HG LEU 91 far 0 88 0 - 9.5-11.7 QG2 ILE 63 - HG LEU 91 far 0 89 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (0.83, 1.49, 26.18 ppm; 3.51 A): 4 out of 13 assignments used, quality = 1.00: * QD1 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 91 + HG LEU 91 OK 82 82 100 100 2.1-2.1 2.1=100 QD1 LEU 93 + HG LEU 91 OK 80 91 90 98 3.6-5.6 4510/2.1=32, ~7604=22...(30) QD1 LEU 59 + HG LEU 91 OK 51 82 95 65 2.3-5.1 1220/1219=13, ~3415=11...(17) QD2 LEU 91 - HG LEU 93 far 14 95 15 - 4.3-6.7 QD2 LEU 55 - HG LEU 91 far 7 72 10 - 4.1-8.8 QD1 LEU 59 - HG LEU 93 far 0 95 0 - 6.0-10.0 QD2 LEU 114 - HG LEU 93 far 0 76 0 - 7.4-9.7 QD2 LEU 55 - HG LEU 93 far 0 85 0 - 7.5-10.9 HB2 ASN 118 - HG LEU 91 far 0 88 0 - 8.0-10.9 QD2 LEU 114 - HG LEU 91 far 0 63 0 - 8.2-9.4 QG1 VAL 115 - HG LEU 93 far 0 100 0 - 9.0-9.8 QG1 VAL 115 - HG LEU 91 far 0 91 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (7.09, 0.76, 24.83 ppm; 3.87 A): 1 out of 8 assignments used, quality = 1.00: * H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-3.9 3.0/4475=66, 1233/3.1=65...(24) QD PHE 83 - QD2 LEU 93 far 8 78 10 - 5.1-8.9 HE ARG 92 - QD2 LEU 93 far 0 92 0 - 5.5-8.9 QD PHE 40 - QD2 LEU 111 far 0 41 0 - 7.6-9.2 HZ PHE 96 - QD2 LEU 93 far 0 96 0 - 7.8-11.6 QD PHE 40 - HG LEU 111 far 0 47 0 - 9.2-10.6 HZ PHE 96 - QD2 LEU 111 far 0 70 0 - 9.3-10.1 HZ PHE 96 - HG LEU 111 far 0 77 0 - 9.7-11.1 Violated in 1 structures by 0.00 A. Peak 4499 from cnoeabs.peaks (4.38, 0.76, 24.83 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.0-4.0 4475=93, 4476/2.1=57...(24) HB THR 116 + QD2 LEU 93 OK 86 97 90 99 3.0-5.1 2.1/8379=69, ~7988=38...(16) HA THR 121 - QD2 LEU 93 far 0 60 0 - 6.0-8.2 HA MET 11 - QD2 LEU 111 far 0 64 0 - 6.8-10.0 HB THR 116 - QD2 LEU 111 far 0 71 0 - 7.8-10.0 HB THR 116 - HG LEU 111 far 0 79 0 - 8.8-9.8 HA MET 11 - HG LEU 111 far 0 71 0 - 9.1-11.9 HA SER 35 - QD2 LEU 111 far 0 75 0 - 9.8-12.7 Violated in 11 structures by 0.03 A. Peak 4500 from cnoeabs.peaks (1.47, 0.76, 24.83 ppm; 3.03 A): 5 out of 16 assignments used, quality = 1.00: * HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=89, 3.0/4475=41...(24) QB ALA 14 + HG LEU 111 OK 80 85 100 94 3.2-4.3 ~7902=27, 2.1/6298=27...(24) QB ALA 14 + QD2 LEU 111 OK 73 77 100 94 1.8-3.6 ~7902=28, 6305=26...(28) HG LEU 93 + QD2 LEU 93 OK 65 65 100 100 2.1-2.1 2.1=100 HG LEU 91 + QD2 LEU 93 OK 62 73 90 95 2.6-6.3 2.1/4504=31, 3.0/7604=29...(31) QB ALA 89 - QD2 LEU 93 far 0 71 0 - 5.6-8.6 HB3 LEU 58 - QD2 LEU 93 far 0 78 0 - 6.9-11.1 HG2 LYS 119 - QD2 LEU 93 far 0 100 0 - 7.4-9.9 HG2 LYS 109 - QD2 LEU 111 far 0 66 0 - 8.0-8.6 HG2 LYS 119 - QD2 LEU 111 far 0 76 0 - 8.1-11.4 HB3 LEU 45 - QD2 LEU 111 far 0 66 0 - 8.6-10.6 HB3 LEU 101 - QD2 LEU 111 far 0 45 0 - 8.6-11.0 HG2 LYS 119 - HG LEU 111 far 0 84 0 - 9.4-11.7 HB3 LEU 45 - HG LEU 111 far 0 73 0 - 9.6-11.5 HB3 LEU 101 - HG LEU 111 far 0 51 0 - 9.9-12.8 HG2 LYS 109 - HG LEU 111 far 0 73 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (1.38, 0.76, 24.83 ppm; 3.29 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 111 + HG LEU 111 OK 83 83 100 100 2.4-2.9 3.0=100 HB2 LEU 111 + QD2 LEU 111 OK 75 75 100 100 2.1-2.4 3.1=100 QG2 THR 121 - QD2 LEU 93 poor 20 99 30 66 3.8-6.2 8055/7605=26, 8085=15...(12) HB VAL 110 - QD2 LEU 111 far 0 71 0 - 5.3-6.1 HG LEU 59 - QD2 LEU 93 far 0 85 0 - 5.4-10.3 HB VAL 110 - HG LEU 111 far 0 79 0 - 5.9-6.7 HB2 LEU 111 - QD2 LEU 93 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (1.49, 0.76, 24.83 ppm; 3.10 A): 5 out of 14 assignments used, quality = 1.00: * HG LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 91 + QD2 LEU 93 OK 87 100 90 97 2.6-6.3 2.1/4504=32, 3.0/7604=31...(34) HB2 LEU 93 + QD2 LEU 93 OK 65 65 100 100 1.9-3.2 3.1=96, 3.0/4475=44...(24) QB ALA 14 + HG LEU 111 OK 45 49 100 91 3.2-4.3 ~7902=29, 2.1/6298=29...(18) QB ALA 14 + QD2 LEU 111 OK 39 43 100 91 1.8-3.6 ~7902=30, 2.1/6298=22...(23) HB3 LEU 114 - HG LEU 111 far 4 82 5 - 4.1-6.7 HG3 ARG 92 - QD2 LEU 93 far 0 90 0 - 5.3-7.4 HB3 LEU 114 - QD2 LEU 111 far 0 74 0 - 5.4-7.4 HG2 ARG 92 - QD2 LEU 93 far 0 87 0 - 5.6-7.4 HB3 LEU 58 - QD2 LEU 93 far 0 100 0 - 6.9-11.1 HB3 LEU 114 - QD2 LEU 93 far 0 99 0 - 7.7-10.2 HG2 ARG 85 - QD2 LEU 93 far 0 99 0 - 7.8-12.9 HG2 LYS 109 - QD2 LEU 111 far 0 70 0 - 8.0-8.6 HG2 LYS 109 - HG LEU 111 far 0 77 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (0.76, 0.76, 24.83 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 HG LEU 111 + HG LEU 111 OK 84 84 - 100 QD2 LEU 111 + QD2 LEU 111 OK 53 53 - 100 Peak 4504 from cnoeabs.peaks (0.83, 0.76, 24.83 ppm; 2.58 A): 2 out of 16 assignments used, quality = 1.00: * QD1 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 91 + QD2 LEU 93 OK 76 95 85 94 2.7-5.8 4406=38, 3.1/7604=19...(38) QG1 VAL 115 - QD2 LEU 111 far 4 77 5 - 4.0-5.9 QD1 LEU 59 - QD2 LEU 93 far 0 95 0 - 4.2-7.0 QG1 VAL 115 - HG LEU 111 far 0 85 0 - 4.8-5.9 QD2 LEU 55 - QD2 LEU 93 far 0 85 0 - 5.2-9.7 QD2 LEU 114 - HG LEU 111 far 0 58 0 - 5.5-6.6 QD2 LEU 114 - QD2 LEU 93 far 0 76 0 - 5.7-8.3 QD2 LEU 114 - QD2 LEU 111 far 0 51 0 - 5.7-6.8 QG1 VAL 115 - QD2 LEU 93 far 0 100 0 - 6.8-8.5 HB2 ASN 118 - QD2 LEU 93 far 0 99 0 - 7.5-9.6 QD1 LEU 93 - QD2 LEU 111 far 0 77 0 - 8.0-10.4 HB2 ASN 118 - QD2 LEU 111 far 0 75 0 - 8.5-11.2 QD1 LEU 93 - HG LEU 111 far 0 85 0 - 8.6-10.6 HB2 ASN 118 - HG LEU 111 far 0 83 0 - 9.0-11.0 QD1 ILE 22 - QD2 LEU 111 far 0 41 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (7.09, 0.83, 25.26 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.4-4.2 4498/2.1=78...(22) QD PHE 83 - QD1 LEU 93 far 0 78 0 - 5.8-6.8 HE ARG 92 - QD1 LEU 93 far 0 92 0 - 7.3-10.4 HZ PHE 96 - QD1 LEU 93 far 0 96 0 - 7.4-9.5 Violated in 5 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (4.38, 0.83, 25.26 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-4.1 4476=81, 4475/2.1=67...(22) HB THR 116 + QD1 LEU 93 OK 96 97 100 100 1.9-2.7 2.1/7988=76, ~8379=39...(18) HA THR 121 - QD1 LEU 93 far 0 60 0 - 6.3-10.1 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (1.47, 0.83, 25.26 ppm; 2.95 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-2.9 3.1=83, 1.8/4508=70...(23) HG LEU 93 + QD1 LEU 93 OK 65 65 100 100 2.1-2.1 2.1=100 HG LEU 91 + QD1 LEU 93 OK 24 73 35 92 3.6-5.6 2.1/4510=26, 3.0/4391=15...(30) HG2 LYS 119 - QD1 LEU 93 far 0 100 0 - 6.4-8.3 HB3 LEU 58 - QD1 LEU 93 far 0 78 0 - 7.0-10.4 QB ALA 89 - QD1 LEU 93 far 0 71 0 - 7.4-8.4 HG2 LYS 109 - QD1 LEU 93 far 0 92 0 - 8.6-12.4 HB3 LEU 101 - QD1 LEU 93 far 0 68 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4508 from cnoeabs.peaks (1.38, 0.83, 25.26 ppm; 2.85 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 93 + QD1 LEU 93 OK 99 100 100 99 2.0-2.9 3.1=75, 1.8/4507=33...(24) QG2 THR 121 - QD1 LEU 93 far 5 99 5 - 4.2-7.3 HG LEU 59 - QD1 LEU 93 far 0 85 0 - 6.5-9.9 HB2 LEU 111 - QD1 LEU 93 far 0 99 0 - 7.9-10.5 HB VAL 110 - QD1 LEU 93 far 0 97 0 - 8.6-11.0 Violated in 5 structures by 0.02 A. Peak 4509 from cnoeabs.peaks (1.49, 0.83, 25.26 ppm; 2.97 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 93 + QD1 LEU 93 OK 65 65 100 100 1.9-2.9 3.1=85, 1.8/4508=71...(23) HG LEU 91 + QD1 LEU 93 OK 33 100 35 94 3.6-5.6 2.1/4510=26, 4398=17...(30) HB3 LEU 114 - QD1 LEU 93 far 0 99 0 - 6.7-8.3 HB3 LEU 58 - QD1 LEU 93 far 0 100 0 - 7.0-10.4 HG3 ARG 92 - QD1 LEU 93 far 0 90 0 - 7.5-8.9 HG2 ARG 92 - QD1 LEU 93 far 0 87 0 - 7.8-8.9 HG2 LYS 109 - QD1 LEU 93 far 0 96 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 4510 from cnoeabs.peaks (0.76, 0.83, 25.26 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 91 + QD1 LEU 93 OK 56 97 65 90 1.8-5.7 4412=24, 8053/8378=14...(31) QD1 LEU 84 - QD1 LEU 93 far 0 99 0 - 6.8-8.7 QD2 LEU 111 - QD1 LEU 93 far 0 78 0 - 8.0-10.4 HG LEU 111 - QD1 LEU 93 far 0 100 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (0.83, 0.83, 25.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 4512 from cnoeabs.peaks (8.54, 4.27, 56.38 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + HA GLU 94 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 86 - HA GLU 94 far 0 83 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (4.27, 4.27, 56.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 94 + HA GLU 94 OK 100 100 - 100 HA LEU 58 + HA LEU 58 OK 53 53 - 100 Peak 4514 from cnoeabs.peaks (2.00, 4.27, 56.38 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-3.0 2.9=100 HB ILE 124 - HA LEU 58 far 0 58 0 - 5.4-9.6 HG2 PRO 60 - HA LEU 58 far 0 68 0 - 5.7-6.3 HB2 LEU 55 - HA LEU 58 far 0 68 0 - 8.5-9.1 HB3 ARG 53 - HA LEU 58 far 0 41 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (1.95, 4.27, 56.38 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-2.9 2.9=100 HG LEU 58 + HA LEU 58 OK 46 48 100 96 3.1-4.3 2.1/3376=44, 4.3=43...(12) HB ILE 124 - HA LEU 58 far 0 34 0 - 5.4-9.6 HB2 LYS 109 - HA GLU 94 far 0 90 0 - 8.1-9.5 HB2 ARG 85 - HA GLU 94 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (2.24, 4.27, 56.38 ppm; 3.92 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-4.0 4.2=84, 1.8/4537=53...(19) HG3 GLU 94 + HA GLU 94 OK 57 57 100 100 2.1-3.8 4.2=84, 5.0/466=43...(21) HB2 CYS 87 - HA GLU 94 far 0 57 0 - 7.2-8.0 HG2 GLU 56 - HA LEU 58 far 0 66 0 - 8.0-9.5 HB3 LEU 117 - HA LEU 58 far 0 67 0 - 9.1-10.9 HB3 LEU 117 - HA GLU 94 far 0 99 0 - 9.8-12.2 HB2 CYS 87 - HA LEU 58 far 0 32 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 4517 from cnoeabs.peaks (2.27, 4.27, 56.38 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.1-3.8 4.2=70, 4529/2.9=45...(22) HG2 GLU 94 + HA GLU 94 OK 57 57 100 99 2.3-4.0 4.2=70, 1.8/4537=49...(19) HB2 CYS 87 - HA GLU 94 far 0 100 0 - 7.2-8.0 HG2 GLU 56 - HA LEU 58 far 0 45 0 - 8.0-9.5 HB VAL 120 - HA LEU 58 far 0 34 0 - 8.5-12.2 HB VAL 120 - HA GLU 94 far 0 60 0 - 9.6-12.2 HB2 CYS 87 - HA LEU 58 far 0 69 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 4518 from cnoeabs.peaks (8.54, 2.00, 29.56 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.3-3.6 1239=100, 1240/1.8=75...(11) H ARG 53 + HB3 ARG 53 OK 55 55 100 99 2.2-3.6 1011/1.8=56, 4.0=53...(15) Violated in 2 structures by 0.00 A. Peak 4519 from cnoeabs.peaks (4.27, 2.00, 29.56 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 SER 113 - HB2 GLU 94 far 0 63 0 - 5.4-8.5 HA3 GLY 48 - HB3 ARG 53 far 0 34 0 - 7.8-11.0 HA LEU 114 - HB2 GLU 94 far 0 73 0 - 8.9-12.3 HA LEU 58 - HB3 ARG 53 far 0 43 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4520 from cnoeabs.peaks (2.00, 2.00, 29.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 94 + HB2 GLU 94 OK 100 100 - 100 HB3 ARG 53 + HB3 ARG 53 OK 33 33 - 100 Peak 4521 from cnoeabs.peaks (1.95, 2.00, 29.56 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 109 - HB2 GLU 94 far 0 90 0 - 5.7-7.7 HG LEU 45 - HB3 ARG 53 far 0 43 0 - 6.8-12.0 HB2 LEU 21 - HB3 ARG 53 far 0 30 0 - 7.9-10.1 HG LEU 58 - HB3 ARG 53 far 0 39 0 - 8.2-11.0 HB3 PRO 68 - HB3 ARG 53 far 0 27 0 - 9.1-12.2 HG LEU 114 - HB2 GLU 94 far 0 68 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (2.24, 2.00, 29.56 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 GLU 94 + HB2 GLU 94 OK 57 57 100 100 2.5-3.0 3.0=100 HG2 GLU 56 - HB3 ARG 53 far 0 54 0 - 5.1-8.7 HB2 PRO 68 - HB3 ARG 53 far 0 55 0 - 7.8-11.0 HB2 CYS 87 - HB2 GLU 94 far 0 57 0 - 8.2-9.5 HB3 LEU 117 - HB2 GLU 94 far 0 99 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (2.27, 2.00, 29.56 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 94 + HB2 GLU 94 OK 57 57 100 100 2.2-2.6 3.0=100 HG2 GLU 56 - HB3 ARG 53 far 0 36 0 - 5.1-8.7 HB2 CYS 87 - HB2 GLU 94 far 0 100 0 - 8.2-9.5 HB VAL 120 - HB2 GLU 94 far 0 60 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (8.54, 1.95, 29.56 ppm; 3.09 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 94 + HB3 GLU 94 OK 100 100 100 100 2.1-3.0 1240=100, 1239/1.8=66...(14) H GLY 86 + HB3 ARG 85 OK 33 41 100 81 2.3-4.0 421=31, 420/1.8=24...(8) H GLY 86 + HB2 ARG 85 OK 32 41 100 79 3.0-4.2 421=30, 420/1.8=25...(7) Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (4.27, 1.95, 29.56 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 94 + HB3 GLU 94 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 SER 113 - HB3 GLU 94 far 0 63 0 - 6.5-9.2 HA ALA 89 - HB3 ARG 85 far 0 28 0 - 7.3-9.0 HA ALA 89 - HB2 ARG 85 far 0 28 0 - 7.5-9.3 HA GLU 64 - HB3 ARG 85 far 0 51 0 - 8.0-10.2 HA GLU 64 - HB2 ARG 85 far 0 51 0 - 8.6-11.9 HB2 SER 78 - HB3 ARG 85 far 0 28 0 - 9.2-11.7 HA LYS 65 - HB3 ARG 85 far 0 41 0 - 9.4-12.3 HA GLU 94 - HB2 ARG 85 far 0 58 0 - 9.7-11.3 HB2 SER 78 - HB2 ARG 85 far 0 28 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (2.00, 1.95, 29.56 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 94 + HB3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 - HB3 ARG 85 far 0 57 0 - 8.4-11.2 HB2 LEU 55 - HB2 ARG 85 far 0 57 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 4527 from cnoeabs.peaks (1.95, 1.95, 29.56 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 ARG 85 + HB3 ARG 85 OK 56 56 - 100 HB2 ARG 85 + HB2 ARG 85 OK 56 56 - 100 Peak 4528 from cnoeabs.peaks (2.24, 1.95, 29.56 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.99: * HG2 GLU 94 + HB3 GLU 94 OK 98 100 100 98 2.3-3.0 3.0=92, 4530/1240=23...(13) HG3 GLU 94 + HB3 GLU 94 OK 56 57 100 98 2.3-3.0 3.0=92, 1.8/4533=22...(14) HG3 GLU 64 - HB3 ARG 85 far 0 57 0 - 5.2-9.4 HG3 GLU 64 - HB2 ARG 85 far 0 57 0 - 5.6-10.8 HB2 CYS 87 - HB3 GLU 94 far 0 57 0 - 8.4-9.1 HB2 CYS 87 - HB3 ARG 85 far 0 26 0 - 8.5-9.4 HB2 CYS 87 - HB2 ARG 85 far 0 26 0 - 8.9-9.5 HB3 LEU 117 - HB3 GLU 94 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (2.27, 1.95, 29.56 ppm; 2.90 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 94 + HB3 GLU 94 OK 98 100 100 98 2.3-3.0 3.0=90, 4537/2.9=23...(14) HG2 GLU 94 + HB3 GLU 94 OK 55 57 100 97 2.3-3.0 3.0=90, 4.9/1240=20...(13) HB2 CYS 87 - HB3 GLU 94 far 0 100 0 - 8.4-9.1 HB2 CYS 87 - HB3 ARG 85 far 0 58 0 - 8.5-9.4 HB2 CYS 87 - HB2 ARG 85 far 0 58 0 - 8.9-9.5 HB VAL 120 - HB3 GLU 94 far 0 60 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4530 from cnoeabs.peaks (8.54, 2.24, 35.91 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 94 + HG2 GLU 94 OK 99 100 100 99 3.6-4.6 1240/3.0=64, 1239/3.0=61...(17) H GLU 94 + HG3 GLU 94 OK 57 57 100 99 2.4-4.2 1240/3.0=64, 1239/3.0=61...(19) H GLY 86 - HG3 GLU 64 far 0 81 0 - 5.6-10.6 H LEU 41 - HG2 GLU 28 far 0 93 0 - 8.3-14.5 H LEU 41 - HG3 GLU 28 far 0 94 0 - 9.2-14.0 Violated in 6 structures by 0.03 A. Peak 4531 from cnoeabs.peaks (4.27, 2.24, 35.91 ppm; 3.27 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 94 + HG2 GLU 94 OK 98 100 100 98 2.3-4.0 4.2=49, 4517/1.8=37...(19) HA GLU 64 + HG3 GLU 64 OK 94 94 100 100 2.0-3.6 3545=85, 3559/1.8=61...(18) HA GLU 94 + HG3 GLU 94 OK 56 57 100 98 2.1-3.8 4.2=49, 4516/1.8=33...(22) HA LYS 65 - HG3 GLU 64 poor 14 81 25 68 3.8-6.8 3.0/304=35, ~303=13...(9) HB3 SER 113 - HG2 GLU 94 far 6 63 10 - 4.3-10.3 HB3 SER 113 - HG3 GLU 94 far 1 29 5 - 4.2-10.9 HA LEU 114 - HG3 GLU 94 far 0 35 0 - 7.6-13.8 HB2 SER 78 - HG3 GLU 64 far 0 58 0 - 8.2-11.9 HA LEU 114 - HG2 GLU 94 far 0 73 0 - 8.5-13.4 HA ALA 89 - HG3 GLU 64 far 0 58 0 - 9.8-15.1 HB THR 19 - HG2 GLU 28 far 0 65 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (2.00, 2.24, 35.91 ppm; 3.07 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLU 94 + HG2 GLU 94 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 GLU 94 + HG3 GLU 94 OK 57 57 100 100 2.5-3.0 3.0=100 HG LEU 114 - HG3 GLU 94 far 0 44 0 - 8.0-14.2 HG LEU 114 - HG2 GLU 94 far 0 87 0 - 8.3-13.7 HG LEU 45 - HG2 GLU 28 far 0 58 0 - 8.7-13.8 HB2 LEU 55 - HG3 GLU 64 far 0 99 0 - 9.0-11.9 HB2 LEU 41 - HG2 GLU 28 far 0 81 0 - 9.5-15.3 HG LEU 45 - HG3 GLU 28 far 0 60 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (1.95, 2.24, 35.91 ppm; 2.63 A): 4 out of 18 assignments used, quality = 1.00: * HB3 GLU 94 + HG2 GLU 94 OK 92 100 100 92 2.3-3.0 3.0=68, 4529/1.8=36...(11) HB2 GLU 64 + HG3 GLU 64 OK 83 89 100 94 2.3-3.0 3.0=69, 3.0/3545=30...(15) HB3 GLU 64 + HG3 GLU 64 OK 80 85 100 94 2.3-3.0 3.0=69, 3.0/3545=30...(15) HB3 GLU 94 + HG3 GLU 94 OK 52 57 100 91 2.3-3.0 3.0=68, 4528/1.8=35...(12) HB2 LYS 109 - HG2 GLU 94 far 0 90 0 - 5.1-8.8 HB2 LYS 109 - HG3 GLU 94 far 0 46 0 - 5.2-9.9 HB3 ARG 85 - HG3 GLU 64 far 0 98 0 - 5.2-9.4 HB2 ARG 85 - HG3 GLU 64 far 0 98 0 - 5.6-10.8 HB3 PRO 30 - HG2 GLU 28 far 0 91 0 - 6.0-9.6 HB3 PRO 30 - HG3 GLU 28 far 0 93 0 - 6.1-10.4 HB2 LEU 21 - HG2 GLU 28 far 0 56 0 - 7.0-11.2 HB2 LEU 21 - HG3 GLU 28 far 0 57 0 - 7.3-10.8 HG LEU 114 - HG3 GLU 94 far 0 32 0 - 8.0-14.2 HG LEU 114 - HG2 GLU 94 far 0 68 0 - 8.3-13.7 HG LEU 45 - HG2 GLU 28 far 0 76 0 - 8.7-13.8 HB2 LEU 41 - HG2 GLU 28 far 0 51 0 - 9.5-15.3 HB3 LYS 119 - HG3 GLU 94 far 0 53 0 - 9.7-14.4 HG LEU 45 - HG3 GLU 28 far 0 77 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (2.24, 2.24, 35.91 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 99 99 - 100 HG3 GLU 28 + HG3 GLU 28 OK 92 92 - 100 HG2 GLU 28 + HG2 GLU 28 OK 89 89 - 100 HG3 GLU 94 + HG3 GLU 94 OK 26 26 - 100 Peak 4535 from cnoeabs.peaks (2.27, 2.24, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.82: HG3 GLU 94 + HG3 GLU 94 OK 57 57 - 100 HG2 GLU 94 + HG2 GLU 94 OK 57 57 - 100 Reference assignment not found: HG3 GLU 94 - HG2 GLU 94 Peak 4536 from cnoeabs.peaks (8.54, 2.27, 35.91 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.4-4.2 1240/3.0=75, 1239/3.0=72...(20) H GLU 94 + HG2 GLU 94 OK 57 57 100 100 3.6-4.6 1240/3.0=75, 1239/3.0=72...(16) Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (4.27, 2.27, 35.91 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.1-3.8 4.2=63, 2.9/4529=43...(23) HA GLU 94 + HG2 GLU 94 OK 57 57 100 99 2.3-4.0 4.2=63, 4517/1.8=44...(21) HB3 SER 113 - HG3 GLU 94 far 9 63 15 - 4.2-10.9 HB3 SER 113 - HG2 GLU 94 far 3 29 10 - 4.3-10.3 HA LEU 114 - HG3 GLU 94 far 0 73 0 - 7.6-13.8 HA LEU 114 - HG2 GLU 94 far 0 35 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (2.00, 2.27, 35.91 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 94 + HG2 GLU 94 OK 57 57 100 100 2.2-2.6 3.0=100 HG LEU 114 - HG3 GLU 94 far 0 87 0 - 8.0-14.2 HG LEU 114 - HG2 GLU 94 far 0 44 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (1.95, 2.27, 35.91 ppm; 3.04 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 94 + HG2 GLU 94 OK 57 57 100 100 2.3-3.0 3.0=100 HB2 LYS 109 - HG2 GLU 94 far 0 46 0 - 5.1-8.8 HB2 LYS 109 - HG3 GLU 94 far 0 90 0 - 5.2-9.9 HG LEU 114 - HG3 GLU 94 far 0 68 0 - 8.0-14.2 HG LEU 114 - HG2 GLU 94 far 0 32 0 - 8.3-13.7 HB3 LYS 119 - HG3 GLU 94 far 0 97 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 4540 from cnoeabs.peaks (2.24, 2.27, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.82: HG3 GLU 94 + HG3 GLU 94 OK 57 57 - 100 HG2 GLU 94 + HG2 GLU 94 OK 57 57 - 100 Reference assignment not found: HG2 GLU 94 - HG3 GLU 94 Peak 4541 from cnoeabs.peaks (2.27, 2.27, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 94 + HG3 GLU 94 OK 100 100 - 100 HG2 GLU 94 + HG2 GLU 94 OK 26 26 - 100 Peak 4542 from cnoeabs.peaks (8.40, 4.55, 59.80 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HA THR 95 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (4.55, 4.55, 59.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 95 + HA THR 95 OK 100 100 - 100 Peak 4544 from cnoeabs.peaks (3.89, 4.55, 59.80 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 95 + HA THR 95 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 SER 112 - HA THR 95 far 0 100 0 - 5.7-8.8 HB2 SER 112 - HA THR 95 far 0 100 0 - 6.2-9.3 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (0.97, 4.55, 59.80 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 95 + HA THR 95 OK 99 100 100 99 2.1-2.3 4551=94, 1246/3.0=42...(6) QD1 LEU 101 - HA THR 95 far 0 97 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (8.40, 3.89, 68.17 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HB THR 95 OK 100 100 100 100 3.8-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (4.55, 3.89, 68.17 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 95 + HB THR 95 OK 100 100 100 100 2.5-2.6 3.0=100 HA GLU 82 - HB THR 95 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (3.89, 3.89, 68.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 95 + HB THR 95 OK 100 100 - 100 Peak 4549 from cnoeabs.peaks (0.97, 3.89, 68.17 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 95 + HB THR 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 101 - HB THR 95 far 0 97 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (8.40, 0.97, 21.16 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * H THR 95 + QG2 THR 95 OK 100 100 100 100 3.2-3.6 1246=100, 3.0/4545=65...(8) H ILE 80 - QG2 THR 95 far 0 71 0 - 9.1-9.7 H LEU 51 - QG2 THR 95 far 0 76 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (4.55, 0.97, 21.16 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 95 + QG2 THR 95 OK 100 100 100 100 2.1-2.3 4545=100, 3.0/1246=43...(6) HA GLU 82 - QG2 THR 95 far 0 100 0 - 6.9-8.0 HA ASN 79 - QG2 THR 95 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (3.89, 0.97, 21.16 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 95 + QG2 THR 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 112 - QG2 THR 95 far 0 100 0 - 6.9-9.3 HB2 SER 112 - QG2 THR 95 far 0 100 0 - 7.3-9.9 HB THR 62 - QG2 THR 95 far 0 71 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (0.97, 0.97, 21.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 95 + QG2 THR 95 OK 100 100 - 100 Peak 4555 from cnoeabs.peaks (4.81, 4.81, 55.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 96 + HA PHE 96 OK 100 100 - 100 HA TYR 67 + HA TYR 67 OK 59 59 - 100 Peak 4556 from cnoeabs.peaks (3.52, 4.81, 55.06 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 96 + HA PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 84 - HA PHE 96 far 0 90 0 - 7.2-7.9 HB2 ASP 47 - HA TYR 67 far 0 40 0 - 8.5-9.7 HB2 PHE 83 - HA PHE 96 far 0 100 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (2.93, 4.81, 55.06 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 96 + HA PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 ASN 106 + HA PHE 96 OK 32 63 80 64 6.5-9.1 7787/8452=45...(4) HG3 GLU 82 - HA TYR 67 far 8 56 15 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (7.27, 4.81, 55.06 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 96 + HA PHE 96 OK 99 100 100 99 3.7-3.7 3.7=97, 4.4/476=42...(12) QE PHE 96 - HA PHE 96 far 0 76 0 - 5.6-5.6 HE ARG 71 - HA TYR 67 far 0 60 0 - 7.0-12.3 Violated in 20 structures by 0.04 A. Peak 4561 from cnoeabs.peaks (7.39, 3.52, 38.61 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB2 PHE 96 OK 100 100 100 100 3.7-3.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (4.81, 3.52, 38.61 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + HB2 PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4563 from cnoeabs.peaks (3.52, 3.52, 38.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 96 + HB2 PHE 96 OK 100 100 - 100 Peak 4564 from cnoeabs.peaks (2.93, 3.52, 38.61 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + HB2 PHE 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 106 - HB2 PHE 96 far 3 63 5 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (7.27, 3.52, 38.61 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + HB2 PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 QE PHE 96 + HB2 PHE 96 OK 75 76 100 98 4.4-4.4 4.4=67, ~4601=41...(17) Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (7.39, 2.93, 38.61 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB3 PHE 96 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4569 from cnoeabs.peaks (4.81, 2.93, 38.61 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + HB3 PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (3.52, 2.93, 38.61 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + HB3 PHE 96 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 84 - HB3 PHE 96 far 0 90 0 - 7.1-8.0 HB2 PHE 83 - HB3 PHE 96 far 0 100 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (2.93, 2.93, 38.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 96 + HB3 PHE 96 OK 100 100 - 100 Peak 4574 from cnoeabs.peaks (7.27, 2.93, 38.61 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + HB3 PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 QE PHE 96 + HB3 PHE 96 OK 73 76 100 96 4.4-4.4 4.4=65, ~4601=40...(8) Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (7.07, 7.25, 130.94 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.83: * HZ PHE 96 + QE PHE 96 OK 83 83 100 100 2.2-2.2 2.2=100 H LEU 93 - QE PHE 96 far 0 57 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.25, 7.25, 130.94 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: * QE PHE 96 + QE PHE 96 OK 94 94 - 100 QE PHE 40 + QE PHE 40 OK 30 30 - 100 Peak 4588 from cnoeabs.peaks (7.27, 7.25, 130.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: QE PHE 96 + QE PHE 96 OK 67 67 - 100 Reference assignment not found: QD PHE 96 - QE PHE 96 Peak 4590 from cnoeabs.peaks (4.81, 7.27, 133.92 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + QD PHE 96 OK 100 100 100 100 3.7-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (3.52, 7.27, 133.92 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + QD PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 HA LEU 84 + QD PHE 96 OK 86 89 100 96 5.4-6.0 3.9/4713=76, 3.9/7478=42...(7) HB2 PHE 83 - QD PHE 96 far 15 100 15 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (2.93, 7.27, 133.92 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + QD PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 HB2 ASN 106 - QD PHE 96 poor 12 62 20 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (7.25, 7.27, 133.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: QD PHE 96 + QD PHE 96 OK 72 72 - 100 Reference assignment not found: QE PHE 96 - QD PHE 96 Peak 4595 from cnoeabs.peaks (7.27, 7.27, 133.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 96 + QD PHE 96 OK 99 99 - 100 Peak 4596 from cnoeabs.peaks (9.21, 4.84, 53.20 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 97 + HA ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 98 + HA ASP 97 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (4.84, 4.84, 53.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HA ASP 97 OK 100 100 - 100 Peak 4598 from cnoeabs.peaks (2.79, 4.84, 53.20 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HA ASP 97 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (2.60, 4.84, 53.20 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HA ASP 97 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (9.21, 2.79, 43.47 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.6-3.7 1256=100, 1257/1.8=73...(6) H ALA 98 + HB2 ASP 97 OK 96 100 100 97 3.2-4.1 483/3.0=57, 484=52...(8) Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (4.84, 2.79, 43.47 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (2.79, 2.79, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HB2 ASP 97 OK 100 100 - 100 Peak 4603 from cnoeabs.peaks (2.60, 2.79, 43.47 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HB2 ASP 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (9.21, 2.60, 43.47 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.2-2.9 1257=99, 1256/1.8=70...(8) H ALA 98 + HB3 ASP 97 OK 96 100 100 96 4.1-4.4 483/3.0=55, 485=49...(9) Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (4.84, 2.60, 43.47 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4606 from cnoeabs.peaks (2.79, 2.60, 43.47 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HB3 ASP 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (2.60, 2.60, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HB3 ASP 97 OK 100 100 - 100 Peak 4608 from cnoeabs.peaks (9.21, 4.13, 56.52 ppm; 3.95 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 98 + HA ALA 98 OK 100 100 100 100 2.7-2.8 3.0=100 H ASP 97 + HA ALA 98 OK 68 100 80 85 5.3-5.5 ~7663=33, ~483=29...(9) H ASP 97 - HA ASN 108 far 0 98 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (4.13, 4.13, 56.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 98 + HA ALA 98 OK 100 100 - 100 HA ASN 108 + HA ASN 108 OK 97 97 - 100 HA ARG 57 + HA ARG 57 OK 41 41 - 100 Peak 4610 from cnoeabs.peaks (1.42, 4.13, 56.52 ppm; 3.05 A): 2 out of 9 assignments used, quality = 1.00: * QB ALA 98 + HA ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 101 + HA ALA 98 OK 37 90 50 81 2.4-5.2 1.8/6173=29, 4.0/1729=23...(13) HB VAL 110 - HA ASN 108 far 0 57 0 - 5.1-5.6 HG LEU 24 - HA ARG 57 far 0 35 0 - 6.9-8.0 HG LEU 59 - HA ARG 57 far 0 45 0 - 7.1-9.6 HB3 LEU 45 - HA ALA 98 far 0 65 0 - 7.4-8.6 HB2 LEU 51 - HA ALA 98 far 0 100 0 - 7.9-8.9 HB VAL 110 - HA ALA 98 far 0 60 0 - 7.9-9.5 HB3 LEU 101 - HA ASN 108 far 0 87 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (9.21, 1.42, 18.97 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + QB ALA 98 OK 100 100 100 100 2.0-2.2 2.9=100 H ASP 97 - QB ALA 98 far 0 100 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (4.13, 1.42, 18.97 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 98 + QB ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 124 - QB ALA 122 far 0 57 0 - 6.5-6.8 HB3 SER 78 - QB ALA 98 far 0 97 0 - 6.6-7.9 HA ILE 63 - QB ALA 89 far 0 66 0 - 6.6-8.4 HA PHE 83 - QB ALA 89 far 0 61 0 - 7.2-7.8 HA PHE 83 - QB ALA 98 far 0 97 0 - 8.6-9.5 HB2 SER 113 - QB ALA 98 far 0 90 0 - 9.0-10.1 HB3 SER 72 - QB ALA 98 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.42, 1.42, 18.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 98 + QB ALA 98 OK 100 100 - 100 QB ALA 122 + QB ALA 122 OK 54 54 - 100 QB ALA 89 + QB ALA 89 OK 53 53 - 100 Peak 4614 from cnoeabs.peaks (8.79, 4.56, 56.07 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HA ASN 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4615 from cnoeabs.peaks (4.56, 4.56, 56.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HA ASN 99 OK 100 100 - 100 Peak 4616 from cnoeabs.peaks (2.84, 4.56, 56.07 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HA ASN 99 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 CYS 76 - HA ASN 99 far 0 78 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (2.72, 4.56, 56.07 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HA ASN 99 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 ASN 106 - HA ASN 99 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 4619 from cnoeabs.peaks (6.76, 4.56, 56.07 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 99 + HA ASN 99 OK 100 100 100 100 3.3-4.8 4.4=100 HE21 GLN 42 - HA ASN 99 far 0 100 0 - 8.1-9.6 Violated in 2 structures by 0.01 A. Peak 4620 from cnoeabs.peaks (8.79, 2.84, 38.26 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.1-2.8 1263=100, 1264/1.8=78...(9) Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (4.56, 2.84, 38.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (2.84, 2.84, 38.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HB2 ASN 99 OK 100 100 - 100 HB3 PHE 107 + HB3 PHE 107 OK 80 80 - 100 Peak 4623 from cnoeabs.peaks (2.72, 2.84, 38.26 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 99 + HB2 ASN 99 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 108 - HB3 PHE 107 far 0 80 0 - 5.1-7.5 HB3 ASN 106 - HB3 PHE 107 far 0 81 0 - 6.2-7.1 HB3 ASN 106 - HB2 ASN 99 far 0 100 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 4624 from cnoeabs.peaks (7.83, 2.84, 38.26 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.1-3.5 3.5=100 HD21 ASN 106 - HB2 ASN 99 far 0 89 0 - 7.2-9.6 HD21 ASN 106 - HB3 PHE 107 far 0 66 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (6.76, 2.84, 38.26 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * HD22 ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.3-3.7 3.5=100 H VAL 110 + HB3 PHE 107 OK 33 46 100 72 5.1-5.4 1746/3.0=41, 7850/2.4=37 HE21 GLN 42 - HB3 PHE 107 poor 16 81 20 - 4.4-8.3 HZ PHE 107 - HB3 PHE 107 far 0 78 0 - 5.8-5.8 H VAL 110 - HB2 ASN 99 far 0 65 0 - 9.8-11.5 HE21 GLN 42 - HB2 ASN 99 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (8.79, 2.72, 38.26 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HB3 ASN 99 OK 100 100 100 100 3.3-3.6 1264=100, 1263/1.8=86...(8) Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (4.56, 2.72, 38.26 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HB3 ASN 99 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (2.84, 2.72, 38.26 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HB3 ASN 99 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 76 - HB3 ASN 99 far 0 78 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (2.72, 2.72, 38.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 99 + HB3 ASN 99 OK 100 100 - 100 Peak 4630 from cnoeabs.peaks (7.83, 2.72, 38.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + HB3 ASN 99 OK 100 100 100 100 3.0-3.7 3.5=100 HD21 ASN 106 - HB3 ASN 99 far 0 89 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (6.76, 2.72, 38.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 99 + HB3 ASN 99 OK 100 100 100 100 2.8-4.1 3.5=100 HE21 GLN 42 - HB3 ASN 99 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (8.22, 4.35, 57.81 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HA ASP 100 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4633 from cnoeabs.peaks (4.35, 4.35, 57.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 100 + HA ASP 100 OK 100 100 - 100 Peak 4634 from cnoeabs.peaks (2.89, 4.35, 57.81 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HA ASP 100 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 ASN 106 + HA ASP 100 OK 91 99 100 92 3.5-5.0 3.9/7690=38, 1.8/7806=30...(11) Violated in 0 structures by 0.00 A. Peak 4635 from cnoeabs.peaks (3.12, 4.35, 57.81 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 100 + HA ASP 100 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PHE 107 - HA ASP 100 far 0 100 0 - 6.7-8.6 HD3 ARG 81 - HA ASP 100 far 0 93 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (8.22, 2.89, 39.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 100 + HB2 ASP 100 OK 100 100 100 100 3.5-3.6 3.8=100 H LEU 21 - HB2 PHE 40 far 0 84 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (4.35, 2.89, 39.63 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HA ASP 100 + HB2 ASP 100 OK 100 100 100 100 2.4-2.7 3.0=100 HA PHE 40 + HB2 PHE 40 OK 92 92 100 100 2.3-3.0 3.0=100 HA GLN 105 - HB2 ASP 100 far 3 63 5 - 5.1-6.3 HB THR 17 - HB2 PHE 40 far 0 74 0 - 6.9-10.7 HA SER 35 - HB2 PHE 40 far 0 69 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (2.89, 2.89, 39.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HB2 ASP 100 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 99 99 - 100 Peak 4639 from cnoeabs.peaks (3.12, 2.89, 39.63 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 100 + HB2 ASP 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 107 - HB2 ASP 100 far 0 100 0 - 5.9-7.3 HB2 PHE 107 - HB2 PHE 40 far 0 98 0 - 10.0-11.5 HD3 ARG 81 - HB2 ASP 100 far 0 93 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (8.22, 3.12, 39.63 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HB3 ASP 100 OK 100 100 100 100 2.2-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (4.35, 3.12, 39.63 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 100 + HB3 ASP 100 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 105 - HB3 ASP 100 far 3 63 5 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (2.89, 3.12, 39.63 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HB3 ASP 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 106 + HB3 ASP 100 OK 82 99 95 88 3.6-5.0 1.8/7804=39, 4634/3.0=25...(9) Violated in 0 structures by 0.00 A. Peak 4643 from cnoeabs.peaks (3.12, 3.12, 39.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 100 + HB3 ASP 100 OK 100 100 - 100 Peak 4644 from cnoeabs.peaks (6.97, 4.49, 56.48 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + HA LEU 101 OK 100 100 100 100 2.9-2.9 3.0=100 QE PHE 107 + HA LEU 101 OK 83 89 95 98 4.8-6.2 2.2/4772=64...(10) HD22 ASN 108 - HA LEU 101 far 0 100 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (4.49, 4.49, 56.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HA LEU 101 OK 100 100 - 100 Peak 4646 from cnoeabs.peaks (2.10, 4.49, 56.48 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + HA LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 105 - HA LEU 101 far 0 76 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 4647 from cnoeabs.peaks (1.44, 4.49, 56.48 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + HA LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 45 - HA LEU 101 far 0 97 0 - 5.7-7.4 QB ALA 98 - HA LEU 101 far 0 90 0 - 6.1-7.0 HD2 LYS 46 - HA LEU 101 far 0 85 0 - 6.6-9.7 HB2 LEU 51 - HA LEU 101 far 0 85 0 - 9.2-10.1 QB ALA 14 - HA LEU 101 far 0 68 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (1.62, 4.49, 56.48 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HA LEU 101 OK 100 100 100 100 3.4-3.6 4.3=100 HB3 GLN 42 + HA LEU 101 OK 33 89 55 68 3.6-7.4 4676/4673=25...(9) HG LEU 51 - HA LEU 101 far 0 92 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (0.99, 4.49, 56.48 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + HA LEU 101 OK 100 100 100 100 1.9-2.5 4673=100, 2.1/4650=59...(16) QG2 THR 95 - HA LEU 101 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.03, 4.49, 56.48 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HA LEU 101 OK 100 100 100 100 3.6-4.0 4.0=85, 2.1/4673=84...(13) Violated in 18 structures by 0.10 A. Peak 4651 from cnoeabs.peaks (6.97, 2.10, 42.21 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.2-3.0 4.0=100 QE PHE 107 + HB2 LEU 101 OK 40 89 45 100 5.4-7.4 4794/3.1=77, ~4807=51...(16) HD22 ASN 108 - HB2 LEU 101 far 0 100 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (4.49, 2.10, 42.21 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (2.10, 2.10, 42.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 101 + HB2 LEU 101 OK 100 100 - 100 Peak 4654 from cnoeabs.peaks (1.44, 2.10, 42.21 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 101 + HB2 LEU 101 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 98 + HB2 LEU 101 OK 83 90 95 97 4.3-5.8 2.1/6173=55...(14) HB3 LEU 45 + HB2 LEU 101 OK 76 97 80 98 5.1-6.4 6840/3.1=61, ~6839=40...(18) HB2 LEU 51 - HB2 LEU 101 far 0 85 0 - 7.4-8.2 HD2 LYS 46 - HB2 LEU 101 far 0 85 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 4655 from cnoeabs.peaks (1.62, 2.10, 42.21 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 42 - HB2 LEU 101 far 9 89 10 - 5.2-9.7 HG LEU 51 - HB2 LEU 101 far 0 92 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (0.99, 2.10, 42.21 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 THR 95 - HB2 LEU 101 far 0 97 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (1.03, 2.10, 42.21 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.1-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 4658 from cnoeabs.peaks (6.97, 1.44, 42.21 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.2-3.2 4.0=100 QE PHE 107 + HB3 LEU 101 OK 49 89 55 100 4.7-7.2 4794/3.1=77, ~4807=51...(20) HD22 ASN 108 - HB3 LEU 101 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.49, 1.44, 42.21 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.10, 1.44, 42.21 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 101 + HB3 LEU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 105 - HB3 LEU 101 far 0 76 0 - 8.1-9.8 HB2 LEU 114 - HB3 LEU 101 far 0 87 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (1.44, 1.44, 42.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 101 + HB3 LEU 101 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (1.62, 1.44, 42.21 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 51 - HB3 LEU 101 far 5 92 5 - 6.1-7.7 HB3 GLN 42 - HB3 LEU 101 far 4 89 5 - 4.8-9.2 Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (0.99, 1.44, 42.21 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.3-3.2 3.1=100 QG2 THR 95 - HB3 LEU 101 far 0 97 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (1.03, 1.44, 42.21 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.2-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 4665 from cnoeabs.peaks (6.97, 1.62, 27.50 ppm; 5.06 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 101 + HG LEU 101 OK 100 100 100 100 3.9-4.4 4.9=100 QE PHE 107 + HG LEU 101 OK 84 89 95 100 5.9-6.8 4794/2.1=89, ~4807=75...(18) QE PHE 107 + HB3 GLN 42 OK 35 35 100 100 2.4-5.0 6773/1.8=82, 4784/3.0=80...(31) H LEU 101 - HB3 GLN 42 far 2 46 5 - 6.5-10.3 HD22 ASN 108 - HB3 GLN 42 far 0 45 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (4.49, 1.62, 27.50 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 101 + HG LEU 101 OK 100 100 100 100 3.4-3.6 4.3=100 HA LEU 101 + HB3 GLN 42 OK 27 46 85 70 3.6-7.4 4673/4676=29, 4648=25...(7) HA PRO 60 - HG2 ARG 53 far 0 67 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (2.10, 1.62, 27.50 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 101 + HG LEU 101 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 101 - HB3 GLN 42 far 2 46 5 - 5.2-9.7 HB2 ARG 57 - HG2 ARG 53 far 0 57 0 - 6.3-9.2 HB2 LEU 114 - HB3 GLN 42 far 0 34 0 - 9.4-12.2 HB2 GLN 105 - HG LEU 101 far 0 76 0 - 9.8-10.9 HG3 GLU 69 - HG2 ARG 53 far 0 93 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (1.44, 1.62, 27.50 ppm; 4.02 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 101 + HG LEU 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 45 + HG LEU 101 OK 96 97 100 99 3.7-5.0 6840/2.1=70, ~6839=48...(20) QB ALA 98 + HG LEU 101 OK 57 90 70 90 4.8-6.0 7566/1275=36, ~6173=26...(14) HB3 LEU 101 - HB3 GLN 42 far 2 46 5 - 4.8-9.2 HD2 LYS 46 - HB3 GLN 42 far 2 33 5 - 3.9-10.2 QB ALA 14 - HB3 GLN 42 far 0 25 0 - 5.8-8.6 HD2 LYS 46 - HG LEU 101 far 0 85 0 - 6.1-8.2 HB2 LEU 51 - HG LEU 101 far 0 85 0 - 6.1-7.8 HB3 LEU 45 - HB3 GLN 42 far 0 41 0 - 6.1-7.6 HG3 ARG 57 - HG2 ARG 53 far 0 57 0 - 6.4-10.6 HB2 LEU 51 - HG2 ARG 53 far 0 79 0 - 6.8-9.4 QB ALA 98 - HB3 GLN 42 far 0 36 0 - 8.8-12.3 HD3 LYS 65 - HG2 ARG 53 far 0 96 0 - 9.8-13.2 HB2 LEU 51 - HB3 GLN 42 far 0 33 0 - 9.8-12.9 HB3 LEU 45 - HG2 ARG 53 far 0 91 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (1.62, 1.62, 27.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HG LEU 101 OK 100 100 - 100 HG2 ARG 53 + HG2 ARG 53 OK 93 93 - 100 HB3 GLN 42 + HB3 GLN 42 OK 35 35 - 100 Peak 4670 from cnoeabs.peaks (0.99, 1.62, 27.50 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 101 + HG LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 101 + HB3 GLN 42 OK 39 46 90 96 2.4-5.5 6787/3.0=48, 4676=31...(18) QG1 VAL 18 - HB3 GLN 42 far 0 45 0 - 7.6-10.2 HB3 LEU 27 - HG2 ARG 53 far 0 74 0 - 8.2-11.8 QD2 LEU 58 - HG2 ARG 53 far 0 94 0 - 8.3-10.3 QD1 LEU 58 - HG2 ARG 53 far 0 84 0 - 8.3-11.3 QG2 THR 95 - HG LEU 101 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (1.03, 1.62, 27.50 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 101 + HG LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 101 - HB3 GLN 42 far 5 46 10 - 4.6-7.8 HB3 LEU 27 - HG2 ARG 53 far 0 65 0 - 8.2-11.8 HB3 LEU 21 - HG2 ARG 53 far 0 81 0 - 8.6-9.9 QD2 LEU 101 - HG2 ARG 53 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4672 from cnoeabs.peaks (6.97, 0.99, 22.75 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + QD1 LEU 101 OK 100 100 100 100 4.1-4.3 1276=67, 3.0/4673=60...(17) QE PHE 107 + QD1 LEU 101 OK 89 89 100 100 3.0-3.9 4794=79, 2.2/4807=67...(25) HD22 ASN 108 - QD1 LEU 101 far 0 100 0 - 8.3-11.1 Violated in 1 structures by 0.00 A. Peak 4673 from cnoeabs.peaks (4.49, 0.99, 22.75 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 101 + QD1 LEU 101 OK 99 100 100 99 1.9-2.5 4649=76, 4650/2.1=48...(16) Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (2.10, 0.99, 22.75 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 101 + QD1 LEU 101 OK 100 100 100 100 2.4-3.2 3.1=100 HB2 LEU 114 - QD1 LEU 101 far 0 87 0 - 7.7-8.9 HB2 GLN 105 - QD1 LEU 101 far 0 76 0 - 7.9-9.2 HG LEU 21 - QD1 LEU 101 far 0 89 0 - 8.8-10.0 HB3 PRO 70 - QD1 LEU 101 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (1.44, 0.99, 22.75 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + QD1 LEU 101 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LEU 45 + QD1 LEU 101 OK 96 97 100 99 2.0-3.7 6840=55, 1.8/6839=48...(26) HD2 LYS 46 - QD1 LEU 101 far 0 85 0 - 4.8-7.0 HB2 LEU 51 - QD1 LEU 101 far 0 85 0 - 5.5-7.0 QB ALA 98 - QD1 LEU 101 far 0 90 0 - 5.5-6.5 QB ALA 14 - QD1 LEU 101 far 0 68 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (1.62, 0.99, 22.75 ppm; 3.18 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 101 + QD1 LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 42 + QD1 LEU 101 OK 65 89 80 92 2.4-5.5 3.0/6787=38, 4.4/7723=22...(19) HG LEU 51 + QD1 LEU 101 OK 45 92 55 89 4.2-5.2 ~7710=33, 2.1/7707=29...(15) Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (0.99, 0.99, 22.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 101 + QD1 LEU 101 OK 100 100 - 100 Peak 4678 from cnoeabs.peaks (1.03, 0.99, 22.75 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 101 + QD1 LEU 101 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 21 - QD1 LEU 101 far 0 87 0 - 9.3-10.7 HB3 LEU 27 - QD1 LEU 101 far 0 71 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4679 from cnoeabs.peaks (6.97, 1.03, 27.12 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + QD2 LEU 101 OK 100 100 100 100 4.1-4.4 1277=100, 1276/2.1=83...(18) QE PHE 107 + QD2 LEU 101 OK 89 89 100 100 3.8-5.2 4794/2.1=84, ~4807=60...(22) HD22 ASN 108 - QD2 LEU 101 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4680 from cnoeabs.peaks (4.49, 1.03, 27.12 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + QD2 LEU 101 OK 100 100 100 100 3.6-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4681 from cnoeabs.peaks (2.10, 1.03, 27.12 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.1-2.4 3.1=100 HB2 LEU 114 - QD2 LEU 101 far 0 87 0 - 7.4-8.6 HG LEU 21 - QD2 LEU 101 far 0 89 0 - 8.6-9.9 HB2 GLN 105 - QD2 LEU 101 far 0 76 0 - 9.0-10.3 HB3 PRO 70 - QD2 LEU 101 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 4682 from cnoeabs.peaks (1.44, 1.03, 27.12 ppm; 3.43 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.2-2.6 3.1=100 HB3 LEU 45 + QD2 LEU 101 OK 94 97 100 97 1.9-3.1 6840/2.1=52, ~6839=34...(22) HB2 LEU 51 + QD2 LEU 101 OK 75 85 100 88 3.9-4.7 3.1/7710=56, 3.0/4683=25...(14) QB ALA 98 + QD2 LEU 101 OK 63 90 75 93 3.9-5.5 7566/1277=27...(21) HD2 LYS 46 - QD2 LEU 101 far 0 85 0 - 6.7-8.5 QB ALA 14 - QD2 LEU 101 far 0 68 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (1.62, 1.03, 27.12 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 51 + QD2 LEU 101 OK 88 92 100 95 2.9-3.8 2.1/7710=74, 2.1/7711=20...(15) HB3 GLN 42 - QD2 LEU 101 far 9 89 10 - 4.6-7.8 HG3 ARG 85 - QD2 LEU 101 far 0 68 0 - 9.1-12.6 HG2 ARG 53 - QD2 LEU 101 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (0.99, 1.03, 27.12 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 101 + QD2 LEU 101 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 95 - QD2 LEU 101 far 0 97 0 - 6.7-7.5 HB3 LEU 27 - QD2 LEU 101 far 0 81 0 - 8.9-12.0 QG1 VAL 18 - QD2 LEU 101 far 0 100 0 - 9.0-10.9 QD2 LEU 58 - QD2 LEU 101 far 0 99 0 - 9.3-11.3 QD1 LEU 58 - QD2 LEU 101 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4685 from cnoeabs.peaks (1.03, 1.03, 27.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + QD2 LEU 101 OK 100 100 - 100 Peak 4686 from cnoeabs.peaks (8.48, 4.05, 62.54 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA TYR 102 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (4.05, 4.05, 62.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HA TYR 102 OK 100 100 - 100 Peak 4688 from cnoeabs.peaks (3.04, 4.05, 62.54 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + HA TYR 102 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (3.00, 4.05, 62.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 102 + HA TYR 102 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 110 - HA TYR 102 far 0 92 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (6.87, 4.05, 62.54 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * QE TYR 102 + HA TYR 102 OK 100 100 100 100 4.2-4.5 2.2/4691=92, 4751/3.0=65...(16) H LYS 46 + HA TYR 102 OK 64 65 100 98 5.1-5.9 2.9/6861=64, 4.0/7747=45...(11) HE22 GLN 103 - HA TYR 102 far 3 68 5 - 5.8-8.3 HE22 GLN 105 - HA TYR 102 far 0 78 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (7.22, 4.05, 62.54 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + HA TYR 102 OK 100 100 100 100 2.0-2.4 4608=97, 4737/2.9=45...(20) QE PHE 96 - HA TYR 102 far 0 78 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 4692 from cnoeabs.peaks (8.48, 3.04, 39.45 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.3-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (4.05, 3.04, 39.45 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (3.04, 3.04, 39.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + HB2 TYR 102 OK 100 100 - 100 Peak 4695 from cnoeabs.peaks (3.00, 3.04, 39.45 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 102 + HB2 TYR 102 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 110 - HB2 TYR 102 far 0 92 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (7.22, 3.04, 39.45 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 QE PHE 96 - HB2 TYR 102 far 4 78 5 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 4698 from cnoeabs.peaks (8.48, 3.00, 39.45 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HB3 TYR 102 OK 100 100 100 100 2.4-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4699 from cnoeabs.peaks (4.05, 3.00, 39.45 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HB3 TYR 102 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (3.04, 3.00, 39.45 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 102 + HB3 TYR 102 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 109 - HB3 TYR 102 far 0 92 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (3.00, 3.00, 39.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + HB3 TYR 102 OK 100 100 - 100 Peak 4703 from cnoeabs.peaks (7.22, 3.00, 39.45 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 102 + HB3 TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 QE PHE 96 - HB3 TYR 102 far 0 78 0 - 6.1-7.6 QD TYR 67 - HB3 TYR 102 far 0 76 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (3.04, 6.87, 117.91 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 102 + QE TYR 102 OK 98 98 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (3.00, 6.87, 117.91 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.98: * HB3 TYR 102 + QE TYR 102 OK 98 98 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (6.87, 6.87, 117.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QE TYR 102 + QE TYR 102 OK 98 98 - 100 Peak 4709 from cnoeabs.peaks (7.22, 6.87, 117.91 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.98: * QD TYR 102 + QE TYR 102 OK 98 98 100 100 2.2-2.2 2.2=100 QD TYR 67 - QE TYR 102 far 0 71 0 - 8.2-9.8 QE PHE 96 - QE TYR 102 far 0 74 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (4.05, 7.22, 133.27 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 102 + QD TYR 102 OK 100 100 100 100 2.0-2.4 3.7=100 HA SER 44 - QD TYR 102 far 0 80 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (3.04, 7.22, 133.27 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (3.00, 7.22, 133.27 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (6.87, 7.22, 133.27 ppm; 4.24 A): 3 out of 4 assignments used, quality = 1.00: * QE TYR 102 + QD TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 103 + QD TYR 102 OK 68 68 100 100 3.5-4.6 1.7/4735=84, 3.5/7761=59...(11) H LYS 46 + QD TYR 102 OK 28 65 45 97 5.3-6.5 2.9/6853=53, 4.0/4743=48...(13) HE22 GLN 105 - QD TYR 102 far 0 78 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (7.22, 7.22, 133.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 102 + QD TYR 102 OK 100 100 - 100 Peak 4716 from cnoeabs.peaks (7.89, 4.27, 54.96 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA GLN 103 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (4.27, 4.27, 54.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HA GLN 103 OK 100 100 - 100 Peak 4718 from cnoeabs.peaks (2.37, 4.27, 54.96 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HA GLN 103 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.98, 4.27, 54.96 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HA GLN 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 46 - HA GLN 103 far 0 92 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (2.64, 4.27, 54.96 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HA GLN 103 OK 100 100 100 100 2.6-3.8 4741=100, 1.8/4749=76...(11) HE2 LYS 46 - HA GLN 103 poor 9 96 30 30 4.3-7.9 8581/4827=20, 1.8/4721=6 Violated in 15 structures by 0.08 A. Peak 4721 from cnoeabs.peaks (2.52, 4.27, 54.96 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HA GLN 103 OK 100 100 100 100 2.5-3.8 4749=86, 1.8/4741=63...(13) HE3 LYS 46 - HA GLN 103 poor 8 83 30 34 3.7-7.7 8274/7772=17...(5) Violated in 4 structures by 0.08 A. Peak 4722 from cnoeabs.peaks (7.71, 4.27, 54.96 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HA GLN 103 OK 100 100 100 100 2.8-4.4 752=100, 756/4749=83...(6) Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (6.90, 4.27, 54.96 ppm; 5.21 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 103 + HA GLN 103 OK 100 100 100 100 3.7-5.4 1.7/752=90, 5.4=88...(5) QE TYR 102 + HA GLN 103 OK 65 65 100 99 4.9-6.0 2.2/4827=72, ~4736=57...(10) H LYS 46 - HA GLN 103 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (7.89, 2.37, 28.58 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.5-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (4.27, 2.37, 28.58 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 48 - HG2 PRO 70 far 4 40 10 - 5.0-9.0 HB2 SER 78 - HG2 PRO 70 far 0 46 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (2.37, 2.37, 28.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 103 + HB2 GLN 103 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 50 50 - 100 Peak 4727 from cnoeabs.peaks (1.98, 2.37, 28.58 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 103 + HB2 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 71 - HG2 PRO 70 far 0 71 0 - 5.8-8.5 HG2 PRO 68 - HG2 PRO 70 far 0 75 0 - 6.7-8.8 HB3 PRO 68 - HG2 PRO 70 far 0 75 0 - 6.9-7.6 HB2 LYS 46 - HG2 PRO 70 far 0 63 0 - 8.2-11.4 HB2 LYS 46 - HB2 GLN 103 far 0 92 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (2.64, 2.37, 28.58 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 46 - HB2 GLN 103 far 0 96 0 - 6.6-10.7 HE2 LYS 46 - HG2 PRO 70 far 0 67 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (2.52, 2.37, 28.58 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 46 - HB2 GLN 103 far 0 83 0 - 6.0-10.3 HE3 LYS 46 - HG2 PRO 70 far 0 55 0 - 7.5-11.7 HG2 GLU 82 - HG2 PRO 70 far 0 75 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (7.89, 1.98, 28.58 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.27, 1.98, 28.58 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (2.37, 1.98, 28.58 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HB3 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.98, 1.98, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 103 + HB3 GLN 103 OK 100 100 - 100 Peak 4736 from cnoeabs.peaks (2.64, 1.98, 28.58 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 46 - HB3 GLN 103 far 0 96 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 4737 from cnoeabs.peaks (2.52, 1.98, 28.58 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 46 - HB3 GLN 103 far 0 83 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (7.89, 2.64, 33.36 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.3-3.9 1288=100, 1289/1.8=77...(10) Violated in 1 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (4.27, 2.64, 33.36 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.6-3.8 4720=91, 4749/1.8=76...(11) Violated in 15 structures by 0.08 A. Peak 4742 from cnoeabs.peaks (2.37, 2.64, 33.36 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.98, 2.64, 33.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 46 - HG2 GLN 103 far 0 92 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (2.64, 2.64, 33.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 103 + HG2 GLN 103 OK 100 100 - 100 Peak 4745 from cnoeabs.peaks (2.52, 2.64, 33.36 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HG2 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 46 - HG2 GLN 103 far 0 83 0 - 5.3-9.9 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (7.71, 2.64, 33.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.2-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (6.90, 2.64, 33.36 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 103 + HG2 GLN 103 OK 100 100 100 100 3.5-4.0 3.5=100 QE TYR 102 + HG2 GLN 103 OK 36 65 55 99 4.3-6.2 2.2/7761=81, ~7762=57...(9) H LYS 46 - HG2 GLN 103 far 0 100 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (7.89, 2.52, 33.36 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.3-2.8 1289=100, 1288/1.8=79...(12) Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (4.27, 2.52, 33.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.5-3.8 4721=92, 4741/1.8=70...(13) Violated in 4 structures by 0.04 A. Peak 4750 from cnoeabs.peaks (2.37, 2.52, 33.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (1.98, 2.52, 33.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 46 - HG3 GLN 103 far 0 92 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (2.64, 2.52, 33.36 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HG3 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 46 - HG3 GLN 103 far 0 96 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (2.52, 2.52, 33.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 103 + HG3 GLN 103 OK 100 100 - 100 Peak 4754 from cnoeabs.peaks (7.71, 2.52, 33.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.1-3.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (6.90, 2.52, 33.36 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 103 + HG3 GLN 103 OK 100 100 100 100 3.4-3.8 3.5=100 QE TYR 102 + HG3 GLN 103 OK 61 65 95 99 3.8-6.0 2.2/7762=80, ~7761=56...(10) H LYS 46 - HG3 GLN 103 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (7.47, 3.71, 46.42 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 104 + HA2 GLY 104 OK 100 100 100 100 2.3-2.3 3.0=100 H ALA 43 - HA2 GLY 104 far 0 81 0 - 6.8-8.5 H LYS 109 - HA2 GLY 104 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 4757 from cnoeabs.peaks (3.71, 3.71, 46.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + HA2 GLY 104 OK 100 100 - 100 Peak 4758 from cnoeabs.peaks (3.86, 3.71, 46.42 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + HA2 GLY 104 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4759 from cnoeabs.peaks (7.47, 3.86, 46.42 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 104 + HA3 GLY 104 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 43 - HA3 GLY 104 far 0 81 0 - 6.7-8.5 H LYS 109 - HA3 GLY 104 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (3.71, 3.86, 46.42 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + HA3 GLY 104 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (3.86, 3.86, 46.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + HA3 GLY 104 OK 100 100 - 100 Peak 4762 from cnoeabs.peaks (8.09, 4.38, 55.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4763 from cnoeabs.peaks (4.38, 4.38, 55.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 47 47 - 100 Peak 4764 from cnoeabs.peaks (2.08, 4.38, 55.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 GLU 15 - HA MET 11 far 5 50 10 - 3.9-9.2 HB2 GLN 16 - HA MET 11 far 3 54 5 - 4.4-10.9 HB3 GLN 16 - HA MET 11 far 0 54 0 - 5.5-10.8 HG3 PRO 37 - HA MET 11 far 0 29 0 - 7.0-10.8 HB2 LEU 101 - HA GLN 105 far 0 76 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (1.82, 4.38, 55.52 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 105 + HA GLN 105 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (2.28, 4.38, 55.52 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 105 + HA GLN 105 OK 98 100 100 98 2.4-3.8 4.1=48, 4774/3.0=27...(21) * HG2 GLN 105 + HA GLN 105 OK 98 100 100 98 2.3-2.7 4.1=48, 4774/3.0=27...(21) HG2 GLN 16 - HA MET 11 far 0 36 0 - 4.8-9.4 Violated in 0 structures by 0.00 A. Peak 4767 from cnoeabs.peaks (2.28, 4.38, 55.52 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 105 + HA GLN 105 OK 98 100 100 98 2.4-3.8 4.1=48, 4775/3.0=27...(21) HG2 GLN 105 + HA GLN 105 OK 98 100 100 98 2.3-2.7 4.1=48, 4775/3.0=27...(21) HG2 GLN 16 - HA MET 11 far 0 35 0 - 4.8-9.4 Violated in 0 structures by 0.00 A. Peak 4770 from cnoeabs.peaks (8.09, 2.08, 29.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 105 + HB2 GLN 105 OK 100 100 100 100 3.3-3.7 1297=100, 1298/1.8=87...(13) H SER 78 - HB3 ARG 81 far 0 31 0 - 5.9-7.2 HD22 ASN 79 - HB3 ARG 81 far 0 28 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (4.38, 2.08, 29.98 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.5-2.9 3.0=100 HA ASP 100 + HB2 GLN 105 OK 56 63 100 89 2.5-4.1 7695/1.8=40, 7696=38...(11) HA CYS 76 - HB3 ARG 81 far 0 25 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4772 from cnoeabs.peaks (2.08, 2.08, 29.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 105 + HB2 GLN 105 OK 100 100 - 100 HB3 ARG 81 + HB3 ARG 81 OK 22 22 - 100 Peak 4773 from cnoeabs.peaks (1.82, 2.08, 29.98 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (2.28, 2.08, 29.98 ppm; 2.99 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.4-3.0 3.0=98, 1.8/4796=25...(13) HG3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=98, 1.8/4796=25...(13) Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (2.28, 2.08, 29.98 ppm; 2.99 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=98, 1.8/4796=25...(13) HG2 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.4-3.0 3.0=98, 1.8/4796=25...(13) Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (8.09, 1.82, 29.98 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.1-2.5 1298=100, 1297/1.8=72...(13) HD22 ASN 79 - HB2 GLU 69 far 0 73 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (4.38, 1.82, 29.98 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 100 + HB3 GLN 105 OK 58 63 100 92 1.9-2.4 7695=55, 7696/1.8=36...(10) HA CYS 76 - HB2 GLU 69 far 0 66 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (2.08, 1.82, 29.98 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 69 + HB2 GLU 69 OK 77 82 100 94 2.3-3.0 3.0=67, ~3780=30...(12) HB3 PRO 70 - HB2 GLU 69 far 0 55 0 - 6.6-7.5 HB2 LEU 101 - HB3 GLN 105 far 0 76 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (1.82, 1.82, 29.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 105 + HB3 GLN 105 OK 100 100 - 100 HB2 GLU 69 + HB2 GLU 69 OK 80 80 - 100 Peak 4782 from cnoeabs.peaks (2.28, 1.82, 29.98 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.2-2.5 3.0=100 * HG2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (2.28, 1.82, 29.98 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (7.43, 1.82, 29.98 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.0-4.6 4.5=100 H SER 72 - HB2 GLU 69 far 0 89 0 - 7.3-10.0 HD21 ASN 79 - HB2 GLU 69 far 0 69 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (8.09, 2.28, 33.51 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.2-4.4 1298/3.0=61, 1297/3.0=55...(12) H GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.7-3.6 1298/3.0=61, 1297/3.0=55...(12) H LEU 24 - HG2 GLN 16 far 0 40 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.38, 2.28, 33.51 ppm; 3.40 A): 4 out of 5 assignments used, quality = 1.00: * HA GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.3-2.7 4.1=57, 4767/1.8=38...(21) HA GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.4-3.8 4.1=57, 4766/1.8=38...(21) HA ASP 100 + HG2 GLN 105 OK 53 63 100 84 3.7-4.6 7695/3.0=31, 7696/3.0=27...(12) HA ASP 100 + HG3 GLN 105 OK 53 63 100 84 3.2-4.4 7695/3.0=31, 7696/3.0=27...(12) HA MET 11 - HG2 GLN 16 far 2 35 5 - 4.8-9.4 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (2.08, 2.28, 33.51 ppm; 2.78 A): 4 out of 11 assignments used, quality = 1.00: * HB2 GLN 105 + HG2 GLN 105 OK 96 100 100 96 2.4-3.0 3.0=79, 4775/1.8=30...(13) HB2 GLN 105 + HG3 GLN 105 OK 96 100 100 96 2.6-3.0 3.0=79, 4774/1.8=30...(13) HB2 GLN 16 + HG2 GLN 16 OK 37 40 100 93 2.2-3.0 3.0=79, 3.0/1938=26...(7) HB3 GLN 16 + HG2 GLN 16 OK 37 40 100 93 2.4-2.9 3.0=79, 3.0/1938=26...(7) HB2 GLU 15 - HG2 GLN 16 poor 12 37 85 40 3.1-6.5 5445/814=15, 1914/1.8=10...(7) HB2 LEU 114 - HG2 GLN 16 far 0 39 0 - 6.8-10.6 HG3 PRO 37 - HG2 GLN 16 far 0 21 0 - 6.9-9.8 HG LEU 21 - HG2 GLN 16 far 0 39 0 - 7.0-10.6 HB2 LEU 101 - HG3 GLN 105 far 0 76 0 - 8.0-10.1 HB2 LEU 101 - HG2 GLN 105 far 0 76 0 - 8.4-10.4 HB3 GLU 38 - HG2 GLN 16 far 0 31 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.82, 2.28, 33.51 ppm; 3.22 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-2.5 3.0=100 * HB3 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 41 - HG2 GLN 16 far 0 34 0 - 7.2-12.0 HG3 GLU 73 - HG3 GLN 105 far 0 81 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4790 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 26 26 - 100 Peak 4791 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 25 25 - 100 Reference assignment not found: HG3 GLN 105 - HG2 GLN 105 Peak 4792 from cnoeabs.peaks (7.43, 2.28, 33.51 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (6.85, 2.28, 33.51 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 105 + HG2 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 QE TYR 102 - HG3 GLN 105 far 0 81 0 - 7.8-10.1 QE TYR 102 - HG2 GLN 105 far 0 81 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 4794 from cnoeabs.peaks (8.09, 2.28, 33.51 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: H GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.2-4.4 1298/3.0=60, 1297/3.0=54...(12) * H GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.7-3.6 1298/3.0=60, 1297/3.0=54...(12) H LEU 24 - HG2 GLN 16 far 0 39 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (4.38, 2.28, 33.51 ppm; 3.38 A): 4 out of 5 assignments used, quality = 1.00: * HA GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.4-3.8 4.1=56, 4766/1.8=38...(21) HA GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.3-2.7 4.1=56, 4767/1.8=38...(21) HA ASP 100 + HG3 GLN 105 OK 52 63 100 84 3.2-4.4 7695/3.0=31, 7696/3.0=27...(12) HA ASP 100 + HG2 GLN 105 OK 52 63 100 84 3.7-4.6 7695/3.0=31, 7696/3.0=27...(12) HA MET 11 - HG2 GLN 16 far 2 33 5 - 4.8-9.4 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (2.08, 2.28, 33.51 ppm; 2.80 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLN 105 + HG3 GLN 105 OK 96 100 100 96 2.6-3.0 3.0=81, 4774/1.8=30...(13) HB2 GLN 105 + HG2 GLN 105 OK 96 100 100 96 2.4-3.0 3.0=81, 4775/1.8=30...(13) HB2 GLN 16 + HG2 GLN 16 OK 36 39 100 93 2.2-3.0 3.0=81, 3.0/1938=25...(7) HB3 GLN 16 + HG2 GLN 16 OK 36 38 100 93 2.4-2.9 3.0=81, 3.0/1938=25...(7) HB2 GLU 15 - HG2 GLN 16 poor 12 35 85 40 3.1-6.5 5445/4.9=15, 1914/1.8=10...(7) HB2 LEU 114 - HG2 GLN 16 far 0 38 0 - 6.8-10.6 HG LEU 21 - HG2 GLN 16 far 0 38 0 - 7.0-10.6 HB2 LEU 101 - HG3 GLN 105 far 0 76 0 - 8.0-10.1 HB2 LEU 101 - HG2 GLN 105 far 0 76 0 - 8.4-10.4 HB3 GLU 38 - HG2 GLN 16 far 0 30 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (1.82, 2.28, 33.51 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 41 - HG2 GLN 16 far 0 33 0 - 7.2-12.0 HG3 GLU 73 - HG3 GLN 105 far 0 81 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 25 25 - 100 Reference assignment not found: HG2 GLN 105 - HG3 GLN 105 Peak 4799 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 24 24 - 100 Peak 4800 from cnoeabs.peaks (7.43, 2.28, 33.51 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-3.6 3.5=100 HE21 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (6.85, 2.28, 33.51 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 105 + HG3 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 105 + HG2 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 QE TYR 102 - HG3 GLN 105 far 0 81 0 - 7.8-10.1 QE TYR 102 - HG2 GLN 105 far 0 81 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 4802 from cnoeabs.peaks (8.63, 4.65, 53.03 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HA ASN 106 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (4.65, 4.65, 53.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HA ASN 106 OK 100 100 - 100 Peak 4804 from cnoeabs.peaks (2.90, 4.65, 53.03 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HA ASN 106 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 ASP 100 + HA ASN 106 OK 94 99 100 95 3.7-5.0 4816/3.0=33, ~7804=30...(14) HB3 PHE 96 - HA ASN 106 far 0 63 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (2.72, 4.65, 53.03 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HA ASN 106 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ASN 108 - HA ASN 106 far 15 100 15 - 4.5-6.6 HB3 ASN 99 - HA ASN 106 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (7.81, 4.65, 53.03 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 106 + HA ASN 106 OK 99 100 100 99 4.0-4.5 4.3=95, 686/3.0=75, 685/4804=11 Violated in 16 structures by 0.07 A. Peak 4808 from cnoeabs.peaks (8.63, 2.90, 37.18 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB2 ASN 106 OK 100 100 100 100 2.6-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (4.65, 2.90, 37.18 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HB2 ASN 106 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4810 from cnoeabs.peaks (2.90, 2.90, 37.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 106 + HB2 ASN 106 OK 100 100 - 100 Peak 4811 from cnoeabs.peaks (2.72, 2.90, 37.18 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HB2 ASN 106 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 108 - HB2 ASN 106 far 0 100 0 - 4.6-7.6 HB3 ASN 99 - HB2 ASN 106 far 0 100 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (7.81, 2.90, 37.18 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 106 + HB2 ASN 106 OK 100 100 100 100 2.3-3.0 3.5=100 HD21 ASN 99 - HB2 ASN 106 far 0 89 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 4813 from cnoeabs.peaks (6.94, 2.90, 37.18 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HB2 ASN 106 OK 100 100 100 100 3.5-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (8.63, 2.72, 37.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.8-3.6 3.9=100 H ASN 106 - HB3 ASN 108 far 0 92 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (4.65, 2.72, 37.18 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.7-3.0 3.0=100 HA ASN 106 - HB3 ASN 108 far 9 92 10 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (2.90, 2.72, 37.18 ppm; 2.72 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASN 106 + HB3 ASN 106 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 100 + HB3 ASN 106 OK 74 99 100 75 2.0-3.2 1.8/7804=19, 3.0/7806=14...(14) HB2 ASN 106 - HB3 ASN 108 far 0 92 0 - 4.6-7.6 HB3 PHE 96 - HB3 ASN 106 far 0 63 0 - 6.0-7.6 HB2 ASP 100 - HB3 ASN 108 far 0 89 0 - 6.3-8.8 HB3 PHE 96 - HB3 ASN 108 far 0 53 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (2.72, 2.72, 37.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 106 + HB3 ASN 106 OK 100 100 - 100 HB3 ASN 108 + HB3 ASN 108 OK 92 92 - 100 Peak 4818 from cnoeabs.peaks (7.81, 2.72, 37.18 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.2-2.9 3.5=100 HD21 ASN 106 - HB3 ASN 108 far 5 92 5 - 3.9-7.8 HD21 ASN 99 - HB3 ASN 106 far 0 89 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (6.94, 2.72, 37.18 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 106 + HB3 ASN 106 OK 100 100 100 100 3.5-3.8 3.5=100 HD22 ASN 106 - HB3 ASN 108 far 9 92 10 - 2.3-7.7 HD22 ASN 12 - HB3 ASN 108 far 0 75 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 4820 from cnoeabs.peaks (8.95, 4.01, 61.43 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HA PHE 107 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (4.01, 4.01, 61.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 107 + HA PHE 107 OK 100 100 - 100 Peak 4822 from cnoeabs.peaks (3.11, 4.01, 61.43 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + HA PHE 107 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 100 + HA PHE 107 OK 24 100 50 48 4.8-6.1 8150/7868=29, ~533=13...(4) Violated in 0 structures by 0.00 A. Peak 4823 from cnoeabs.peaks (2.84, 4.01, 61.43 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HA PHE 107 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ASN 99 - HA PHE 107 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (6.99, 4.01, 61.43 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 107 + HA PHE 107 OK 100 100 100 100 4.3-4.6 2.2/4615=94...(10) H LEU 101 + HA PHE 107 OK 44 90 65 75 5.4-6.3 7698/7811=54...(4) HD22 ASN 108 - HA PHE 107 poor 15 95 25 64 5.0-8.3 549/1741=39, 1321/3.6=23...(4) Violated in 12 structures by 0.02 A. Peak 4826 from cnoeabs.peaks (7.19, 4.01, 61.43 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HA PHE 107 OK 100 100 100 100 2.2-2.8 4615=100, 4812/7811=45...(16) Violated in 0 structures by 0.00 A. Peak 4827 from cnoeabs.peaks (8.95, 3.11, 38.54 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.5-2.7 1311=100, 1312/1.8=74...(8) Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (4.01, 3.11, 38.54 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 14 - HB2 PHE 107 far 0 92 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (3.11, 3.11, 38.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 107 + HB2 PHE 107 OK 100 100 - 100 Peak 4830 from cnoeabs.peaks (2.84, 3.11, 38.54 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HB2 PHE 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 36 - HB2 PHE 107 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (6.99, 3.11, 38.54 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + HB2 PHE 107 OK 100 100 100 100 4.4-4.5 4.4=100 HD22 ASN 108 - HB2 PHE 107 far 9 95 10 - 5.5-9.6 H LEU 101 - HB2 PHE 107 far 0 90 0 - 6.8-9.3 HD22 ASN 12 - HB2 PHE 107 far 0 60 0 - 8.5-16.9 Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (7.19, 3.11, 38.54 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.3-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (8.95, 2.84, 38.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 107 + HB3 PHE 107 OK 100 100 100 100 2.4-2.7 1312=100, 1311/1.8=75...(7) H PHE 107 - HB2 ASN 99 far 0 81 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 4835 from cnoeabs.peaks (4.01, 2.84, 38.54 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 107 + HB3 PHE 107 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 14 - HB3 PHE 107 far 0 92 0 - 8.3-9.8 HA PHE 107 - HB2 ASN 99 far 0 81 0 - 9.2-11.0 HA ARG 81 - HB2 ASN 99 far 0 71 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4836 from cnoeabs.peaks (3.11, 2.84, 38.54 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 107 + HB3 PHE 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 100 - HB2 ASN 99 far 8 80 10 - 4.0-5.9 HD3 ARG 81 - HB2 ASN 99 far 0 62 0 - 7.2-13.4 HB3 ASP 100 - HB3 PHE 107 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 4837 from cnoeabs.peaks (2.84, 2.84, 38.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HB3 PHE 107 OK 100 100 - 100 HB2 ASN 99 + HB2 ASN 99 OK 80 80 - 100 Peak 4839 from cnoeabs.peaks (6.99, 2.84, 38.54 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: * QE PHE 107 + HB3 PHE 107 OK 100 100 100 100 4.4-4.5 4.4=91, ~4624=49...(8) H LEU 101 + HB2 ASN 99 OK 60 67 100 90 4.5-5.5 495/491=57, 6178/3.0=52 HD22 ASN 108 - HB3 PHE 107 far 9 95 10 - 4.4-8.4 H LEU 101 - HB3 PHE 107 far 0 90 0 - 7.2-9.0 HD22 ASN 12 - HB3 PHE 107 far 0 60 0 - 8.8-15.7 HD22 ASN 108 - HB2 ASN 99 far 0 72 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 4840 from cnoeabs.peaks (7.19, 2.84, 38.54 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 107 + HB3 PHE 107 OK 100 100 100 100 2.3-2.7 2.4=100 HE ARG 81 - HB2 ASN 99 far 0 78 0 - 6.0-14.1 Violated in 0 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (6.75, 6.75, 127.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 107 + HZ PHE 107 OK 100 100 - 100 Peak 4846 from cnoeabs.peaks (6.99, 6.75, 127.53 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + HZ PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - HZ PHE 107 far 0 59 0 - 8.2-13.7 HD22 ASN 108 - HZ PHE 107 far 0 93 0 - 9.4-11.6 H LEU 101 - HZ PHE 107 far 0 89 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (6.75, 6.99, 129.94 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 42 + QE PHE 107 OK 40 96 45 94 3.2-7.2 3.5/6777=37...(11) Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (6.99, 6.99, 129.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 107 + QE PHE 107 OK 100 100 - 100 Peak 4854 from cnoeabs.peaks (7.19, 6.99, 129.94 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (4.01, 7.19, 131.83 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + QD PHE 107 OK 100 100 100 100 2.2-2.8 3.7=100 HA ALA 14 - QD PHE 107 poor 18 91 20 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 4857 from cnoeabs.peaks (3.11, 7.19, 131.83 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.6 2.4=100 HB3 ASP 100 - QD PHE 107 poor 16 99 25 65 6.4-7.8 8150/4812=58, 4822/4615=16 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (2.84, 7.19, 131.83 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.7 2.4=100 HB2 ASP 36 - QD PHE 107 far 0 99 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (6.99, 7.19, 131.83 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + QD PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - QD PHE 107 far 0 93 0 - 5.5-8.3 H LEU 101 - QD PHE 107 far 0 89 0 - 6.0-7.0 HD22 ASN 12 - QD PHE 107 far 0 59 0 - 6.8-13.1 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (7.19, 7.19, 131.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QD PHE 107 OK 100 100 - 100 Peak 4862 from cnoeabs.peaks (8.84, 4.14, 56.45 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HA ASN 108 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 14 - HA ASN 108 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (4.14, 4.14, 56.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HA ASN 108 OK 100 100 - 100 HA ALA 98 + HA ALA 98 OK 97 97 - 100 Peak 4864 from cnoeabs.peaks (2.79, 4.14, 56.45 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HA ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 97 - HA ALA 98 far 10 98 10 - 4.9-5.4 HB2 CYS 76 - HA ALA 98 far 0 67 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4865 from cnoeabs.peaks (2.73, 4.14, 56.45 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 108 + HA ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 106 - HA ASN 108 far 0 100 0 - 5.7-7.8 HB3 ASN 99 - HA ALA 98 far 0 98 0 - 6.3-6.6 HB3 ASN 106 - HA ALA 98 far 0 98 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (7.65, 4.14, 56.45 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HA ASN 108 OK 100 100 100 100 3.6-4.5 4.3=100 Violated in 2 structures by 0.01 A. Peak 4867 from cnoeabs.peaks (6.97, 4.14, 56.45 ppm; 4.53 A): 3 out of 6 assignments used, quality = 1.00: * HD22 ASN 108 + HA ASN 108 OK 100 100 100 100 3.9-5.3 4.3=100 H LEU 101 + HA ALA 98 OK 98 98 100 100 3.2-3.8 1729=99, 7566/2.1=70...(14) QE PHE 107 + HA ASN 108 OK 89 93 100 95 5.1-6.0 7890/7903=64...(7) HD22 ASN 12 - HA ASN 108 far 0 90 0 - 8.6-15.1 QE PHE 107 - HA ALA 98 far 0 90 0 - 9.0-10.8 H LEU 101 - HA ASN 108 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4868 from cnoeabs.peaks (8.84, 2.79, 36.99 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.2-2.8 1318=100, 1319/1.8=82...(5) H ALA 14 - HB2 ASN 108 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (4.14, 2.79, 36.99 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 113 - HB2 ASN 108 far 0 97 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (2.79, 2.79, 36.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 108 + HB2 ASN 108 OK 100 100 - 100 Peak 4871 from cnoeabs.peaks (2.73, 2.79, 36.99 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HB2 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 106 - HB2 ASN 108 far 0 100 0 - 4.4-7.1 Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (7.65, 2.79, 36.99 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4873 from cnoeabs.peaks (6.97, 2.79, 36.99 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.3-4.1 3.5=100 QE PHE 107 - HB2 ASN 108 far 0 93 0 - 7.0-7.8 HD22 ASN 12 - HB2 ASN 108 far 0 90 0 - 9.2-17.5 H LEU 101 - HB2 ASN 108 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4874 from cnoeabs.peaks (8.84, 2.73, 36.99 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.5-3.6 1319=100, 1318/1.8=81...(6) H ASN 108 + HB3 ASN 106 OK 50 92 70 78 3.7-5.3 7830/3.0=48, 537/4.5=36...(5) H ALA 14 - HB3 ASN 108 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4875 from cnoeabs.peaks (4.14, 2.73, 36.99 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 108 - HB3 ASN 106 far 0 92 0 - 5.7-7.8 HB2 SER 113 - HB3 ASN 108 far 0 97 0 - 8.7-10.6 HA ALA 98 - HB3 ASN 106 far 0 91 0 - 8.7-9.7 HB2 SER 113 - HB3 ASN 106 far 0 87 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 4876 from cnoeabs.peaks (2.79, 2.73, 36.99 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HB3 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 108 - HB3 ASN 106 far 0 92 0 - 4.4-7.1 HB2 ASP 97 - HB3 ASN 106 far 0 92 0 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 4877 from cnoeabs.peaks (2.73, 2.73, 36.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HB3 ASN 108 OK 100 100 - 100 HB3 ASN 106 + HB3 ASN 106 OK 92 92 - 100 Peak 4878 from cnoeabs.peaks (7.65, 2.73, 36.99 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.1-4.1 3.5=100 HD21 ASN 108 + HB3 ASN 106 OK 40 92 80 55 2.9-7.0 698=27, 1.7/704=25, 1320/4874=16 Violated in 0 structures by 0.00 A. Peak 4879 from cnoeabs.peaks (6.97, 2.73, 36.99 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HD22 ASN 108 + HB3 ASN 108 OK 100 100 100 100 3.4-4.1 3.5=100 HD22 ASN 108 + HB3 ASN 106 OK 40 92 70 61 2.6-8.5 704=28, 1.7/698=21...(6) H LEU 101 - HB3 ASN 106 far 0 92 0 - 6.0-6.8 QE PHE 107 - HB3 ASN 108 far 0 93 0 - 6.8-8.0 QE PHE 107 - HB3 ASN 106 far 0 82 0 - 8.5-9.6 H LEU 101 - HB3 ASN 108 far 0 100 0 - 9.6-11.6 HD22 ASN 12 - HB3 ASN 108 far 0 90 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (7.48, 4.05, 58.55 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + HA LYS 109 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (4.05, 4.05, 58.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HA LYS 109 OK 100 100 - 100 HA GLN 16 + HA GLN 16 OK 36 36 - 100 Peak 4882 from cnoeabs.peaks (1.94, 4.05, 58.55 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.3-2.4 2.9=100 HB3 MET 11 - HA GLN 16 far 0 34 0 - 6.8-12.4 HB3 GLU 94 - HA LYS 109 far 0 90 0 - 7.6-9.0 HB ILE 22 - HA GLN 16 far 0 25 0 - 8.0-8.9 HB2 LEU 21 - HA GLN 16 far 0 45 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 4883 from cnoeabs.peaks (1.86, 4.05, 58.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + HA LYS 109 OK 100 100 100 100 3.0-3.0 2.9=100 HG12 ILE 22 - HA GLN 16 far 0 39 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 4884 from cnoeabs.peaks (1.48, 4.05, 58.55 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.5-3.7 4911=98, 1326/3.0=55...(24) QB ALA 14 - HA GLN 16 far 0 42 0 - 6.4-6.7 HG LEU 93 - HA LYS 109 far 0 96 0 - 8.8-13.0 HB3 LEU 114 - HA LYS 109 far 0 83 0 - 9.0-10.9 HB3 LEU 114 - HA GLN 16 far 0 36 0 - 9.3-10.0 QB ALA 14 - HA LYS 109 far 0 92 0 - 9.5-10.4 HG2 LYS 119 - HA GLN 16 far 0 36 0 - 9.8-12.4 Violated in 1 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (1.55, 4.05, 58.55 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HA LYS 109 OK 100 100 100 100 2.6-3.9 3.7=100 Violated in 2 structures by 0.00 A. Peak 4886 from cnoeabs.peaks (1.76, 4.05, 58.55 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.6-5.0 3.0/4884=60, 4941=50...(38) HD3 LYS 109 + HA LYS 109 OK 100 100 100 100 2.9-4.8 3.0/4884=60, 4941=50...(38) HB2 PRO 37 - HA GLN 16 far 0 30 0 - 6.7-7.7 HG3 PRO 30 - HA GLN 16 far 0 50 0 - 8.1-12.4 HG2 GLN 42 - HA LYS 109 far 0 100 0 - 9.2-12.3 Violated in 11 structures by 0.11 A. Peak 4887 from cnoeabs.peaks (1.77, 4.05, 58.55 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 109 + HA LYS 109 OK 100 100 100 100 2.9-4.8 3.0/4884=60, 4941=50...(38) HD2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.6-5.0 3.0/4884=60, 4941=50...(38) HB2 PRO 37 - HA GLN 16 far 0 34 0 - 6.7-7.7 HG3 PRO 30 - HA GLN 16 far 0 50 0 - 8.1-12.4 HG2 GLN 42 - HA LYS 109 far 0 99 0 - 9.2-12.3 Violated in 11 structures by 0.11 A. Peak 4888 from cnoeabs.peaks (3.02, 4.05, 58.55 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HA LYS 109 OK 100 100 100 100 3.7-5.3 3.5/4884=76, 4961=51...(33) * HE2 LYS 109 + HA LYS 109 OK 100 100 100 100 3.7-5.9 3.5/4884=76, 4961=49...(33) Violated in 1 structures by 0.00 A. Peak 4889 from cnoeabs.peaks (3.02, 4.05, 58.55 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HA LYS 109 OK 100 100 100 100 3.7-5.3 3.5/4884=76, 4961=51...(33) HE2 LYS 109 + HA LYS 109 OK 100 100 100 100 3.7-5.9 3.5/4884=76, 4961=49...(33) Violated in 1 structures by 0.00 A. Peak 4890 from cnoeabs.peaks (7.48, 1.94, 32.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HB2 LYS 109 OK 100 100 100 100 3.6-3.6 1324=100, 1325/1.8=82...(15) H GLY 104 - HB2 LYS 109 far 0 100 0 - 9.8-11.2 Violated in 20 structures by 0.05 A. Peak 4891 from cnoeabs.peaks (4.05, 1.94, 32.56 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.3-2.4 2.9=100 HA SER 112 - HB2 LYS 109 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 4892 from cnoeabs.peaks (1.94, 1.94, 32.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 109 + HB2 LYS 109 OK 100 100 - 100 Peak 4893 from cnoeabs.peaks (1.86, 1.94, 32.56 ppm; 2.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HB2 LYS 109 far 0 78 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.48, 1.94, 32.56 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.6-3.0 2.9=100 HG LEU 93 - HB2 LYS 109 far 0 96 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.55, 1.94, 32.56 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4896 from cnoeabs.peaks (1.76, 1.94, 32.56 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.0-3.6 3.9=79, 1.8/4942=38...(35) HD3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.1-4.2 3.9=79, 1.8/4942=38...(35) HG2 GLN 42 - HB2 LYS 109 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.77, 1.94, 32.56 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.1-4.2 3.9=79, 1.8/4942=38...(35) HD2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.0-3.6 3.9=79, 1.8/4942=38...(35) HG2 GLN 42 - HB2 LYS 109 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (3.02, 1.94, 32.56 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.5-3.8 4.7=76, 4953/1.8=44...(30) * HE2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.7-4.5 4.7=76, 4953/1.8=44...(30) Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (3.02, 1.94, 32.56 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.5-3.8 4.7=76, 4953/1.8=44...(30) HE2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.7-4.5 4.7=76, 4953/1.8=44...(30) Violated in 0 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (7.48, 1.86, 32.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.6-2.8 1325=100, 1324/1.8=78...(17) H GLY 104 - HB3 LYS 109 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (4.05, 1.86, 32.56 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HB3 LYS 109 OK 100 100 100 100 3.0-3.0 2.9=100 HA SER 112 - HB3 LYS 109 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (1.94, 1.86, 32.56 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 94 - HB3 LYS 109 far 0 90 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.86, 1.86, 32.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + HB3 LYS 109 OK 100 100 - 100 Peak 4904 from cnoeabs.peaks (1.48, 1.86, 32.56 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 93 - HB3 LYS 109 far 0 96 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (1.55, 1.86, 32.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4906 from cnoeabs.peaks (1.76, 1.86, 32.56 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.1-4.1 3.9=86, 4942/1.8=40...(39) HD3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.5-4.1 3.9=86, 4942/1.8=40...(39) HG2 GLN 42 - HB3 LYS 109 far 0 100 0 - 7.6-10.9 HB2 LEU 45 - HB3 LYS 109 far 0 98 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4907 from cnoeabs.peaks (1.77, 1.86, 32.56 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.5-4.1 3.9=86, 4942/1.8=40...(39) HD2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.1-4.1 3.9=86, 4942/1.8=40...(39) HG2 GLN 42 - HB3 LYS 109 far 0 99 0 - 7.6-10.9 HB2 LEU 45 - HB3 LYS 109 far 0 96 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (3.02, 1.86, 32.56 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.1-4.5 4.7=75, 1.8/4953=43...(33) * HE2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.5-4.7 4.7=75, 1.8/4953=43...(33) HB2 TYR 102 - HB3 LYS 109 far 0 92 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (3.02, 1.86, 32.56 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.1-4.5 4.7=75, 1.8/4953=43...(33) HE2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.5-4.7 4.7=75, 1.8/4953=43...(33) HB2 TYR 102 - HB3 LYS 109 far 0 92 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (7.48, 1.48, 24.99 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HG2 LYS 109 OK 100 100 100 100 1.9-2.9 1326=100, 1327/1.8=83...(16) H GLY 104 - HG2 LYS 109 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.05, 1.48, 24.99 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.5-3.7 4884=100, 3.0/1326=56...(24) HA SER 112 - HG2 LYS 109 far 0 99 0 - 7.9-9.5 Violated in 1 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.94, 1.48, 24.99 ppm; 3.35 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.2-3.0 3.0=100 HB3 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.2-3.0 3.0=100 HB2 ARG 81 - HG2 ARG 85 far 1 22 5 - 4.5-9.1 HB3 PRO 30 - HG3 LYS 31 far 0 66 0 - 4.9-6.4 HB2 GLU 64 - HG2 ARG 85 far 0 47 0 - 5.9-9.7 HB3 GLU 64 - HG2 ARG 85 far 0 47 0 - 7.2-10.5 HB ILE 80 - HG2 ARG 85 far 0 39 0 - 8.0-11.9 HB3 GLU 94 - HG2 LYS 109 far 0 90 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.86, 1.48, 24.99 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 31 + HG3 LYS 31 OK 53 53 100 100 2.3-2.9 2.9=100 HG LEU 84 - HG2 ARG 85 far 0 31 0 - 6.2-9.0 HB3 GLU 28 - HG3 LYS 31 far 0 70 0 - 6.7-12.7 HG12 ILE 22 - HG3 LYS 31 far 0 57 0 - 9.0-13.7 HG LEU 55 - HG2 ARG 85 far 0 35 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (1.48, 1.48, 24.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 109 + HG2 LYS 109 OK 100 100 - 100 HG3 LYS 31 + HG3 LYS 31 OK 57 57 - 100 HG2 ARG 85 + HG2 ARG 85 OK 35 35 - 100 Peak 4915 from cnoeabs.peaks (1.55, 1.48, 24.99 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 65 - HG2 ARG 85 far 0 46 0 - 8.1-13.4 HB3 LYS 65 - HG2 ARG 85 far 0 46 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 4916 from cnoeabs.peaks (1.76, 1.48, 24.99 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 32 - HG3 LYS 31 far 0 45 0 - 6.5-7.2 HG3 PRO 30 - HG3 LYS 31 far 0 71 0 - 6.8-8.8 HG2 GLN 42 - HG2 LYS 109 far 0 100 0 - 8.1-12.5 HB2 LEU 91 - HG2 ARG 85 far 0 23 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (1.77, 1.48, 24.99 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 32 - HG3 LYS 31 far 0 50 0 - 6.5-7.2 HG3 PRO 30 - HG3 LYS 31 far 0 71 0 - 6.8-8.8 HG2 GLN 42 - HG2 LYS 109 far 0 99 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (3.02, 1.48, 24.99 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-3.8 3.5=100 * HE2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4919 from cnoeabs.peaks (3.02, 1.48, 24.99 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-3.8 3.5=100 HE2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (7.48, 1.55, 24.99 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.1-3.7 1327=100, 1326/1.8=77...(21) H GLY 104 - HG3 LYS 109 far 0 100 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (4.05, 1.55, 24.99 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.6-3.9 3.7=100 HA SER 112 - HG3 LYS 109 far 0 99 0 - 8.0-9.9 Violated in 4 structures by 0.01 A. Peak 4922 from cnoeabs.peaks (1.94, 1.55, 24.99 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 94 - HG3 LYS 109 far 0 90 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (1.86, 1.55, 24.99 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (1.48, 1.55, 24.99 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (1.55, 1.55, 24.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HG3 LYS 109 OK 100 100 - 100 Peak 4926 from cnoeabs.peaks (1.76, 1.55, 24.99 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 GLN 42 - HG3 LYS 109 far 0 100 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 4927 from cnoeabs.peaks (1.77, 1.55, 24.99 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 42 - HG3 LYS 109 far 0 99 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 4928 from cnoeabs.peaks (3.02, 1.55, 24.99 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=100 * HE2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 4929 from cnoeabs.peaks (3.02, 1.55, 24.99 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=100 HE2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (4.05, 1.76, 28.93 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.6-5.0 4884/3.0=60, 4886=50...(38) HA LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.9-4.8 4884/3.0=60, 4887=50...(38) HA SER 112 - HD3 LYS 109 far 0 99 0 - 8.0-10.8 HA SER 112 - HD2 LYS 109 far 0 99 0 - 8.1-11.2 Violated in 10 structures by 0.10 A. Peak 4932 from cnoeabs.peaks (1.94, 1.76, 28.93 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.0-3.6 3.9=78, 4897/1.8=36...(35) HB2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.1-4.2 3.9=78, 4896/1.8=36...(35) HB3 GLU 94 - HD2 LYS 109 far 0 90 0 - 7.7-11.5 HB3 GLU 94 - HD3 LYS 109 far 0 90 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (1.86, 1.76, 28.93 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.1-4.1 3.9=91, 1.8/4942=41...(39) HB3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.5-4.1 3.9=91, 1.8/4942=41...(39) HG LEU 84 - HD3 LYS 109 far 0 78 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (1.48, 1.76, 28.93 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HD3 LYS 109 far 0 95 0 - 9.5-16.2 HG LEU 93 - HD2 LYS 109 far 0 96 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 4935 from cnoeabs.peaks (1.55, 1.76, 28.93 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4936 from cnoeabs.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 Peak 4937 from cnoeabs.peaks (1.77, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Reference assignment not found: HD3 LYS 109 - HD2 LYS 109 Peak 4938 from cnoeabs.peaks (3.02, 1.76, 28.93 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) * HE2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) HE3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) HE2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=96, 4965/3.0=21...(22) Violated in 0 structures by 0.00 A. Peak 4939 from cnoeabs.peaks (3.02, 1.76, 28.93 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) HE2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) HE3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-3.0 3.0=96, 4965/3.0=21...(22) HE2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=96, 4965/3.0=21...(22) Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (7.48, 1.77, 28.93 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.9-4.7 1327/3.0=76, 1326/3.0=72...(23) H LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.1-4.7 1327/3.0=76, 1326/3.0=72...(23) H GLY 104 - HD2 LYS 109 far 0 100 0 - 8.5-12.0 H GLY 104 - HD3 LYS 109 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (4.05, 1.77, 28.93 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.9-4.8 4884/3.0=59, 4887=48...(38) HA LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.6-5.0 4884/3.0=59, 4886=48...(38) HA SER 112 - HD3 LYS 109 far 0 99 0 - 8.0-10.8 HA SER 112 - HD2 LYS 109 far 0 99 0 - 8.1-11.2 Violated in 13 structures by 0.14 A. Peak 4942 from cnoeabs.peaks (1.94, 1.77, 28.93 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.1-4.2 3.9=71, 4896/1.8=34...(35) HB2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.0-3.6 3.9=71, 4897/1.8=34...(35) HB3 GLU 94 - HD2 LYS 109 far 0 90 0 - 7.7-11.5 HB3 GLU 94 - HD3 LYS 109 far 0 90 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (1.86, 1.77, 28.93 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.5-4.1 3.9=85, 1.8/4942=39...(39) HB3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.1-4.1 3.9=85, 1.8/4942=39...(39) HG LEU 84 - HD3 LYS 109 far 0 78 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (1.48, 1.77, 28.93 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HD3 LYS 109 far 0 96 0 - 9.5-16.2 HG LEU 93 - HD2 LYS 109 far 0 95 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (1.55, 1.77, 28.93 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=98, 4955/3.0=20...(41) HG3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-3.0 3.0=98, 4955/3.0=20...(41) Violated in 0 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (1.76, 1.77, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Reference assignment not found: HD2 LYS 109 - HD3 LYS 109 Peak 4947 from cnoeabs.peaks (1.77, 1.77, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Peak 4948 from cnoeabs.peaks (3.02, 1.77, 28.93 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) * HE2 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.2-3.0 3.0=93, 4965/3.0=21...(22) HE3 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) HE2 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (3.02, 1.77, 28.93 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) HE2 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.2-3.0 3.0=93, 4965/3.0=21...(22) HE3 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) HE2 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.3-3.0 3.0=93, 4965/3.0=21...(22) Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (7.48, 3.02, 41.85 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 109 + HE2 LYS 109 OK 100 100 100 100 4.2-5.9 1327/3.5=79, 1326/3.5=76...(17) H LYS 109 + HE3 LYS 109 OK 100 100 100 100 4.3-5.4 1327/3.5=79, 1326/3.5=76...(17) H GLY 104 - HE2 LYS 109 far 0 100 0 - 8.0-12.0 H GLY 104 - HE3 LYS 109 far 0 100 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 4952 from cnoeabs.peaks (1.94, 3.02, 41.85 ppm; 3.47 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.7-4.5 4.7=41, 1.8/4963=31...(30) HB2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.5-3.8 4.7=41, 1.8/4953=31...(30) HB2 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.2-3.8 3.9=72, 3.0/4280=36...(12) HB3 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.3-4.2 3.9=72, 3.0/4280=36...(12) HB2 ARG 81 - HD2 ARG 85 far 0 27 0 - 5.9-9.6 HB2 GLU 64 - HD2 ARG 85 far 0 55 0 - 6.2-11.1 HB3 GLU 64 - HD2 ARG 85 far 0 55 0 - 7.3-12.5 HB3 GLU 94 - HE2 LYS 109 far 0 90 0 - 8.3-11.7 HB3 GLU 94 - HE3 LYS 109 far 0 90 0 - 8.7-10.4 HB ILE 80 - HD2 ARG 85 far 0 46 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 4953 from cnoeabs.peaks (1.86, 3.02, 41.85 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.1-4.5 4.7=54, 2.9/4955=34...(33) * HB3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.5-4.7 4.7=54, 2.9/4955=34...(33) HG LEU 84 - HD2 ARG 85 far 0 37 0 - 7.7-9.9 HG LEU 84 - HE3 LYS 109 far 0 78 0 - 8.8-12.7 HG LEU 55 - HD2 ARG 85 far 0 42 0 - 9.2-13.3 HG LEU 84 - HE2 LYS 109 far 0 78 0 - 9.8-12.8 Violated in 11 structures by 0.05 A. Peak 4954 from cnoeabs.peaks (1.48, 3.02, 41.85 ppm; 3.21 A): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.8 3.5=76, 1.8/4955=34...(38) * HG2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.3-4.2 3.5=76, 1.8/4955=34...(37) HG2 ARG 85 + HD2 ARG 85 OK 42 42 100 100 2.3-3.0 3.0=100 HG LEU 93 - HD2 ARG 85 far 0 49 0 - 9.4-14.2 HG LEU 91 - HD2 ARG 85 far 0 52 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4955 from cnoeabs.peaks (1.55, 3.02, 41.85 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=80, 1.8/4954=29...(39) * HG3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.2-4.0 3.5=80, 1.8/4954=29...(39) HB2 LYS 65 - HD2 ARG 85 far 0 54 0 - 8.1-15.4 HB3 LYS 65 - HD2 ARG 85 far 0 54 0 - 8.8-14.2 Violated in 6 structures by 0.01 A. Peak 4956 from cnoeabs.peaks (1.76, 3.02, 41.85 ppm; 2.74 A): 4 out of 7 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) * HD2 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.2-3.0 3.0=77, 3.0/4955=18...(21) HG2 GLN 42 - HE2 LYS 109 far 0 100 0 - 8.9-14.7 HB2 LEU 91 - HD2 ARG 85 far 0 28 0 - 9.2-13.1 HG2 GLN 42 - HE3 LYS 109 far 0 100 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 4957 from cnoeabs.peaks (1.77, 3.02, 41.85 ppm; 2.74 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 96 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.3-3.0 3.0=77, 3.0/4965=18...(22) * HD3 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.2-3.0 3.0=77, 3.0/4955=18...(21) HG2 GLN 42 - HE2 LYS 109 far 0 99 0 - 8.9-14.7 HG2 GLN 42 - HE3 LYS 109 far 0 99 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 * HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Peak 4959 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Reference assignment not found: HE3 LYS 109 - HE2 LYS 109 Peak 4961 from cnoeabs.peaks (4.05, 3.02, 41.85 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 109 + HE3 LYS 109 OK 100 100 100 100 3.7-5.3 4884/3.5=67, 4889=39...(33) HA LYS 109 + HE2 LYS 109 OK 95 100 95 100 3.7-5.9 4884/3.5=67, 4888=39...(33) HA SER 112 - HE3 LYS 109 far 0 99 0 - 9.1-11.0 HA SER 112 - HE2 LYS 109 far 0 99 0 - 9.3-11.6 Violated in 10 structures by 0.07 A. Peak 4962 from cnoeabs.peaks (1.94, 3.02, 41.85 ppm; 3.47 A): 4 out of 10 assignments used, quality = 1.00: HB2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.7-4.5 4.7=41, 1.8/4963=31...(30) * HB2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.5-3.8 4.7=41, 1.8/4953=31...(30) HB2 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.2-3.8 3.9=72, 3.0/4280=36...(12) HB3 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.3-4.2 3.9=72, 3.0/4280=36...(12) HB2 ARG 81 - HD2 ARG 85 far 0 27 0 - 5.9-9.6 HB2 GLU 64 - HD2 ARG 85 far 0 55 0 - 6.2-11.1 HB3 GLU 64 - HD2 ARG 85 far 0 55 0 - 7.3-12.5 HB3 GLU 94 - HE2 LYS 109 far 0 90 0 - 8.3-11.7 HB3 GLU 94 - HE3 LYS 109 far 0 90 0 - 8.7-10.4 HB ILE 80 - HD2 ARG 85 far 0 46 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.86, 3.02, 41.85 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.1-4.5 4.7=54, 2.9/4955=34...(33) HB3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.5-4.7 4.7=54, 2.9/4955=34...(33) HG LEU 84 - HD2 ARG 85 far 0 37 0 - 7.7-9.9 HG LEU 84 - HE3 LYS 109 far 0 78 0 - 8.8-12.7 HG LEU 55 - HD2 ARG 85 far 0 42 0 - 9.2-13.3 HG LEU 84 - HE2 LYS 109 far 0 78 0 - 9.8-12.8 Violated in 11 structures by 0.05 A. Peak 4964 from cnoeabs.peaks (1.48, 3.02, 41.85 ppm; 3.21 A): 3 out of 5 assignments used, quality = 1.00: * HG2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.8 3.5=76, 1.8/4955=34...(38) HG2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.3-4.2 3.5=76, 1.8/4955=34...(37) HG2 ARG 85 + HD2 ARG 85 OK 42 42 100 100 2.3-3.0 3.0=100 HG LEU 93 - HD2 ARG 85 far 0 49 0 - 9.4-14.2 HG LEU 91 - HD2 ARG 85 far 0 52 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.55, 3.02, 41.85 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=80, 1.8/4954=29...(39) HG3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.2-4.0 3.5=80, 1.8/4954=29...(39) HB2 LYS 65 - HD2 ARG 85 far 0 54 0 - 8.1-15.4 HB3 LYS 65 - HD2 ARG 85 far 0 54 0 - 8.8-14.2 Violated in 6 structures by 0.01 A. Peak 4966 from cnoeabs.peaks (1.76, 3.02, 41.85 ppm; 2.74 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD2 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.2-3.0 3.0=77, 3.0/4955=18...(21) HG2 GLN 42 - HE2 LYS 109 far 0 100 0 - 8.9-14.7 HB2 LEU 91 - HD2 ARG 85 far 0 28 0 - 9.2-13.1 HG2 GLN 42 - HE3 LYS 109 far 0 100 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 4967 from cnoeabs.peaks (1.77, 3.02, 41.85 ppm; 2.74 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 96 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 97 2.3-3.0 3.0=77, 3.0/4965=18...(22) * HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.3-3.0 3.0=77, 3.0/4965=18...(22) HD3 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.2-3.0 3.0=77, 3.0/4955=18...(21) HG2 GLN 42 - HE2 LYS 109 far 0 99 0 - 8.9-14.7 HG2 GLN 42 - HE3 LYS 109 far 0 99 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Reference assignment not found: HE2 LYS 109 - HE3 LYS 109 Peak 4969 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Peak 4970 from cnoeabs.peaks (6.79, 2.98, 64.26 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HA VAL 110 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 42 - HA VAL 110 far 0 71 0 - 7.3-11.1 HH2 TRP 20 - HA VAL 110 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (2.98, 2.98, 64.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HA VAL 110 OK 100 100 - 100 Peak 4972 from cnoeabs.peaks (1.39, 2.98, 64.26 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 110 + HA VAL 110 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 111 - HA VAL 110 far 0 100 0 - 5.9-6.2 HB2 LEU 51 - HA VAL 110 far 0 68 0 - 7.3-9.8 QB ALA 98 - HA VAL 110 far 0 60 0 - 7.9-9.0 HB3 LEU 93 - HA VAL 110 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (0.14, 2.98, 64.26 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + HA VAL 110 OK 100 100 100 100 2.2-2.5 3.2=100 QD2 LEU 84 + HA VAL 110 OK 48 100 90 54 4.4-5.0 4714/4818=12...(8) QD2 LEU 51 - HA VAL 110 poor 17 83 20 - 4.3-5.9 Violated in 0 structures by 0.00 A. Peak 4974 from cnoeabs.peaks (0.01, 2.98, 64.26 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + HA VAL 110 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4975 from cnoeabs.peaks (6.79, 1.39, 29.93 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HB VAL 110 OK 100 100 100 100 2.4-2.6 1334=100, 1336/2.1=81...(10) HE21 GLN 42 - HB VAL 110 far 0 71 0 - 5.2-8.9 Violated in 0 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (2.98, 1.39, 29.93 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB VAL 110 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (1.39, 1.39, 29.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 110 + HB VAL 110 OK 100 100 - 100 Peak 4978 from cnoeabs.peaks (0.14, 1.39, 29.93 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + HB VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - HB VAL 110 far 4 83 5 - 5.0-6.8 QD2 LEU 84 - HB VAL 110 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (0.01, 1.39, 29.93 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + HB VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (6.79, 0.14, 19.30 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + QG1 VAL 110 OK 100 100 100 100 3.7-3.8 1336/2.1=81, 1335=80...(11) HE21 GLN 42 - QG1 VAL 110 poor 12 71 35 49 4.0-7.8 6789/7873=28...(5) HH2 TRP 20 - QG1 VAL 110 far 0 100 0 - 7.5-8.8 Violated in 20 structures by 0.08 A. Peak 4981 from cnoeabs.peaks (2.98, 0.14, 19.30 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.2-2.5 3.2=100 HB3 TYR 102 - QG1 VAL 110 far 0 92 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (1.39, 0.14, 19.30 ppm; 3.11 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 111 - QG1 VAL 110 far 0 100 0 - 5.1-5.5 HB2 LEU 51 - QG1 VAL 110 far 0 68 0 - 5.2-7.0 QB ALA 98 - QG1 VAL 110 far 0 60 0 - 6.6-7.8 QG2 THR 121 - QG1 VAL 110 far 0 89 0 - 9.3-10.3 HB3 LEU 93 - QG1 VAL 110 far 0 97 0 - 9.5-11.5 HB2 LEU 27 - QG1 VAL 110 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (0.14, 0.14, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 110 + QG1 VAL 110 OK 100 100 - 100 Peak 4984 from cnoeabs.peaks (0.01, 0.14, 19.30 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4985 from cnoeabs.peaks (6.79, 0.01, 19.30 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.0-2.5 1336=100, 1334/2.1=71...(9) HE21 GLN 42 - QG2 VAL 110 poor 20 71 55 51 3.7-6.7 6789/7709=25...(8) HD22 ASN 99 - QG2 VAL 110 far 0 65 0 - 8.7-10.6 HH2 TRP 20 - QG2 VAL 110 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (2.98, 0.01, 19.30 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.2-2.5 3.2=100 HB3 TYR 102 - QG2 VAL 110 far 0 92 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.39, 0.01, 19.30 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 98 - QG2 VAL 110 far 0 60 0 - 5.5-6.6 HB2 LEU 111 - QG2 VAL 110 far 0 100 0 - 6.1-6.3 HB2 LEU 51 - QG2 VAL 110 far 0 68 0 - 6.5-8.4 HB3 LEU 93 - QG2 VAL 110 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (0.14, 0.01, 19.30 ppm; 3.22 A): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 84 + QG2 VAL 110 OK 37 100 65 57 4.0-5.4 4714/4715=17...(8) QD2 LEU 51 + QG2 VAL 110 OK 29 83 55 63 3.5-5.6 ~7876=18, 6940/4734=11...(10) Violated in 0 structures by 0.00 A. Peak 4989 from cnoeabs.peaks (0.01, 0.01, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + QG2 VAL 110 OK 100 100 - 100 Peak 4990 from cnoeabs.peaks (7.70, 3.61, 57.62 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA LEU 111 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4991 from cnoeabs.peaks (3.61, 3.61, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 111 + HA LEU 111 OK 100 100 - 100 Peak 4992 from cnoeabs.peaks (1.39, 3.61, 57.62 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + HA LEU 111 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 110 + HA LEU 111 OK 97 100 100 97 4.0-4.3 2.1/7916=54, 5877/2.9=53...(10) Violated in 0 structures by 0.00 A. Peak 4993 from cnoeabs.peaks (1.21, 3.61, 57.62 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HA LEU 111 OK 100 100 100 100 2.6-2.8 3.0=100 QG2 VAL 18 - HA LEU 111 far 0 99 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 4994 from cnoeabs.peaks (0.75, 3.61, 57.62 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + HA LEU 111 OK 99 100 100 99 2.3-3.1 2.1/5019=63, 4.3=45...(27) QD2 LEU 111 + HA LEU 111 OK 86 87 100 99 3.3-3.8 2.1/5019=63, 4.0=53...(25) QD1 LEU 114 + HA LEU 111 OK 62 65 100 94 2.2-3.1 2.1/7945=41, 3.1/6220=37...(17) QD2 LEU 93 - HA LEU 111 far 0 100 0 - 8.9-11.1 QD1 LEU 91 - HA LEU 111 far 0 99 0 - 9.3-13.6 QD1 LEU 84 - HA LEU 111 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4995 from cnoeabs.peaks (0.80, 3.61, 57.62 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 111 + HA LEU 111 OK 100 100 100 100 1.9-3.4 5019=100, 5021/3.0=44...(26) HB2 ASN 118 - HA LEU 111 far 0 71 0 - 8.9-10.6 Violated in 1 structures by 0.00 A. Peak 4996 from cnoeabs.peaks (0.73, 3.61, 57.62 ppm; 3.22 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + HA LEU 111 OK 99 100 100 99 3.3-3.8 2.1/5019=62, 4.0=51...(27) QD1 LEU 114 + HA LEU 111 OK 95 98 100 97 2.2-3.1 2.1/7945=40, 3.1/6220=36...(18) HG LEU 111 + HA LEU 111 OK 86 87 100 99 2.3-3.1 2.1/5019=61, 4.3=43...(27) QD2 LEU 54 - HA LEU 111 far 0 68 0 - 6.3-7.2 QD2 LEU 93 - HA LEU 111 far 0 78 0 - 8.9-11.1 QD1 LEU 91 - HA LEU 111 far 0 97 0 - 9.3-13.6 QD1 LEU 84 - HA LEU 111 far 0 92 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4997 from cnoeabs.peaks (7.70, 1.39, 40.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.9-3.2 3.8=81, 1340/1.8=79...(15) Violated in 0 structures by 0.00 A. Peak 4998 from cnoeabs.peaks (3.61, 1.39, 40.93 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.9-3.0 3.0=100 HA VAL 115 - HB2 LEU 111 far 0 97 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 4999 from cnoeabs.peaks (1.39, 1.39, 40.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 111 + HB2 LEU 111 OK 100 100 - 100 Peak 5000 from cnoeabs.peaks (1.21, 1.39, 40.93 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HB2 LEU 111 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 18 - HB2 LEU 111 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 5001 from cnoeabs.peaks (0.75, 1.39, 40.93 ppm; 3.44 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.4-2.9 3.0=100 QD2 LEU 111 + HB2 LEU 111 OK 87 87 100 100 2.1-2.4 3.1=100 QD1 LEU 114 + HB2 LEU 111 OK 23 65 40 88 4.6-5.7 ~7945=23, ~8418=17...(19) QD2 LEU 93 - HB2 LEU 111 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5002 from cnoeabs.peaks (0.80, 1.39, 40.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.7-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 5003 from cnoeabs.peaks (0.73, 1.39, 40.93 ppm; 3.46 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.1-2.4 3.1=100 HG LEU 111 + HB2 LEU 111 OK 87 87 100 100 2.4-2.9 3.0=100 QD1 LEU 114 + HB2 LEU 111 OK 36 98 40 91 4.6-5.7 ~7945=24, 5010/1.8=22...(20) QD2 LEU 54 - HB2 LEU 111 far 0 68 0 - 8.7-9.5 QD2 LEU 93 - HB2 LEU 111 far 0 78 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5004 from cnoeabs.peaks (7.70, 1.21, 40.93 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.1-2.2 1340=100, 4997/1.8=71...(17) HE21 GLN 103 - HB2 LEU 77 far 0 50 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 5005 from cnoeabs.peaks (3.61, 1.21, 40.93 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 75 - HB2 LEU 77 far 0 36 0 - 5.2-6.9 HA ILE 80 - HB2 LEU 77 far 0 26 0 - 6.0-7.7 HA2 GLY 48 - HB2 LEU 77 far 0 32 0 - 6.5-8.8 HA LYS 46 - HB2 LEU 77 far 0 25 0 - 7.7-9.7 HA VAL 115 - HB3 LEU 111 far 0 97 0 - 7.9-8.7 HA2 GLY 39 - HB3 LEU 111 far 0 100 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 5006 from cnoeabs.peaks (1.39, 1.21, 40.93 ppm; 2.92 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + HB3 LEU 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 110 + HB3 LEU 111 OK 86 100 100 86 3.8-4.2 5877/1340=31...(11) Violated in 0 structures by 0.00 A. Peak 5007 from cnoeabs.peaks (1.21, 1.21, 40.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HB3 LEU 111 OK 100 100 - 100 HB2 LEU 77 + HB2 LEU 77 OK 35 35 - 100 Peak 5008 from cnoeabs.peaks (0.75, 1.21, 40.93 ppm; 3.42 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.7-3.0 3.0=100 QD2 LEU 111 + HB3 LEU 111 OK 87 87 100 100 2.2-3.1 3.1=100 QD1 LEU 114 + HB3 LEU 111 OK 51 65 90 87 4.1-5.0 ~7945=23, ~8418=17...(21) QD1 LEU 84 - HB2 LEU 77 far 0 54 0 - 5.2-7.7 QG2 VAL 66 - HB2 LEU 77 far 0 36 0 - 8.2-10.4 QG2 ILE 63 - HB2 LEU 77 far 0 50 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5009 from cnoeabs.peaks (0.80, 1.21, 40.93 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.0-2.4 3.1=100 QG2 VAL 66 - HB2 LEU 77 far 0 33 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 5010 from cnoeabs.peaks (0.73, 1.21, 40.93 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.2-3.1 3.1=100 HG LEU 111 + HB3 LEU 111 OK 87 87 100 100 2.7-3.0 3.0=100 QD1 LEU 114 + HB3 LEU 111 OK 80 98 90 91 4.1-5.0 ~7945=23, 4996/3.0=19...(22) QD1 LEU 84 - HB2 LEU 77 far 0 45 0 - 5.2-7.7 QD2 LEU 54 - HB3 LEU 111 far 0 68 0 - 8.3-9.3 QG2 ILE 63 - HB2 LEU 77 far 0 28 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5011 from cnoeabs.peaks (7.70, 0.75, 24.58 ppm; 5.07 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 111 + HG LEU 111 OK 100 100 100 100 4.2-4.6 1342/2.1=94, 1340/3.0=94...(17) H LEU 111 + QD2 LEU 111 OK 76 76 100 100 4.0-4.4 4.7=100 H SER 90 + QD2 LEU 93 OK 47 58 90 91 4.7-8.0 7569=35, 1718/7554=31...(9) H THR 121 + QD2 LEU 93 OK 32 80 45 90 5.0-7.2 3.9/7605=46, 3.9/8049=40...(7) H LEU 58 - QD2 LEU 93 far 0 58 0 - 8.3-12.0 H LEU 111 - QD2 LEU 93 far 0 85 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 5012 from cnoeabs.peaks (3.61, 0.75, 24.58 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 111 + HG LEU 111 OK 100 100 100 100 2.3-3.1 5019/2.1=85, 4.3=81...(27) HA LEU 111 + QD2 LEU 111 OK 76 76 100 100 3.3-3.8 4.0=96, 5019/2.1=85...(25) HA VAL 115 - HG LEU 111 far 5 97 5 - 5.4-6.4 HA VAL 115 - QD2 LEU 111 far 4 71 5 - 5.0-7.2 HA2 GLY 39 - QD2 LEU 111 far 0 75 0 - 7.0-9.6 HA VAL 115 - QD2 LEU 93 far 0 80 0 - 7.5-9.3 HA LEU 111 - QD2 LEU 93 far 0 85 0 - 8.9-11.1 HA ILE 80 - QD2 LEU 93 far 0 45 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 5013 from cnoeabs.peaks (1.39, 0.75, 24.58 ppm; 3.62 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 111 + HG LEU 111 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LEU 93 + QD2 LEU 93 OK 83 83 100 100 1.9-3.2 3.1=100 HB2 LEU 111 + QD2 LEU 111 OK 76 76 100 100 2.1-2.4 3.1=100 QG2 THR 121 - QD2 LEU 93 poor 15 76 30 66 3.8-6.2 8055/8053=20, 8085=15...(12) HB VAL 110 - QD2 LEU 111 far 0 75 0 - 5.3-6.1 HG LEU 59 - QD2 LEU 93 far 0 77 0 - 5.4-10.3 HB VAL 110 - HG LEU 111 far 0 100 0 - 5.9-6.7 QB ALA 122 - QD2 LEU 93 far 0 58 0 - 7.6-9.4 HB2 LEU 111 - QD2 LEU 93 far 0 85 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5014 from cnoeabs.peaks (1.21, 0.75, 24.58 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 111 + HG LEU 111 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LEU 111 + QD2 LEU 111 OK 76 76 100 100 2.2-3.1 3.1=100 QG2 VAL 18 - QD2 LEU 111 far 7 72 10 - 4.9-6.6 QG2 VAL 18 - HG LEU 111 far 0 99 0 - 5.9-7.6 HG13 ILE 124 - QD2 LEU 93 far 0 51 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5015 from cnoeabs.peaks (0.75, 0.75, 24.58 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 111 + HG LEU 111 OK 100 100 - 100 QD2 LEU 93 + QD2 LEU 93 OK 84 84 - 100 QD2 LEU 111 + QD2 LEU 111 OK 59 59 - 100 Peak 5016 from cnoeabs.peaks (0.80, 0.75, 24.58 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 111 + HG LEU 111 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 111 + QD2 LEU 111 OK 76 76 100 100 1.9-2.0 2.1=100 QD2 LEU 91 + QD2 LEU 93 OK 25 66 45 84 2.7-5.8 4406=28, 3.1/4385=11...(31) HB2 ASN 118 - QD2 LEU 93 far 0 54 0 - 7.5-9.6 HB2 ASN 118 - QD2 LEU 111 far 0 46 0 - 8.5-11.2 HB2 ASN 118 - HG LEU 111 far 0 71 0 - 9.0-11.0 QD1 LEU 111 - QD2 LEU 93 far 0 85 0 - 9.1-11.1 QD1 ILE 22 - QD2 LEU 111 far 0 75 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5017 from cnoeabs.peaks (0.73, 0.75, 24.58 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG LEU 111 + HG LEU 111 OK 87 87 - 100 QD2 LEU 111 + QD2 LEU 111 OK 76 76 - 100 QD2 LEU 93 + QD2 LEU 93 OK 60 60 - 100 Reference assignment not found: QD2 LEU 111 - HG LEU 111 Peak 5018 from cnoeabs.peaks (7.70, 0.80, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + QD1 LEU 111 OK 100 100 100 100 3.0-3.9 1342=100, 2.9/5019=80...(17) Violated in 0 structures by 0.00 A. Peak 5019 from cnoeabs.peaks (3.61, 0.80, 24.39 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 111 + QD1 LEU 111 OK 100 100 100 100 1.9-3.4 4995=92, 3.0/5021=41...(26) HA VAL 115 - QD1 LEU 111 far 0 97 0 - 5.5-7.0 HA2 GLY 39 - QD1 LEU 111 far 0 100 0 - 6.5-8.3 HA LYS 46 - QD1 LEU 111 far 0 57 0 - 9.1-10.8 Violated in 1 structures by 0.01 A. Peak 5020 from cnoeabs.peaks (1.39, 0.80, 24.39 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 111 + QD1 LEU 111 OK 100 100 100 100 2.7-3.2 3.1=100 HB VAL 110 + QD1 LEU 111 OK 86 100 95 91 3.7-5.2 5877/1342=37...(9) HB2 LEU 27 - QD1 LEU 111 far 0 99 0 - 9.2-11.1 QG2 THR 121 - QD1 LEU 111 far 0 95 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5021 from cnoeabs.peaks (1.21, 0.80, 24.39 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + QD1 LEU 111 OK 99 100 100 99 2.0-2.4 3.1=86, 3.0/5019=42...(17) QG2 VAL 18 + QD1 LEU 111 OK 37 99 65 58 3.9-5.0 8398/7911=25...(6) Violated in 0 structures by 0.00 A. Peak 5022 from cnoeabs.peaks (0.75, 0.80, 24.39 ppm; 2.40 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + QD1 LEU 111 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 111 + QD1 LEU 111 OK 87 87 100 100 1.9-2.0 2.1=100 QD1 LEU 114 + QD1 LEU 111 OK 30 65 95 49 1.9-4.0 3.1/7909=8, 4412=8...(16) QD2 LEU 93 - QD1 LEU 111 far 0 100 0 - 9.1-11.1 QD1 LEU 91 - QD1 LEU 111 far 0 99 0 - 9.1-12.7 QD1 LEU 84 - QD1 LEU 111 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 5023 from cnoeabs.peaks (0.80, 0.80, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + QD1 LEU 111 OK 100 100 - 100 Peak 5024 from cnoeabs.peaks (0.73, 0.80, 24.39 ppm; 2.62 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + QD1 LEU 111 OK 100 100 100 100 1.9-2.0 2.1=100 HG LEU 111 + QD1 LEU 111 OK 87 87 100 100 2.1-2.1 2.1=100 QD1 LEU 114 + QD1 LEU 111 OK 68 98 100 69 1.9-4.0 6336/8166=13...(18) QD2 LEU 54 - QD1 LEU 111 far 0 68 0 - 5.9-7.5 QD2 LEU 93 - QD1 LEU 111 far 0 78 0 - 9.1-11.1 QD1 LEU 91 - QD1 LEU 111 far 0 97 0 - 9.1-12.7 QD1 LEU 84 - QD1 LEU 111 far 0 92 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 5025 from cnoeabs.peaks (7.70, 0.73, 24.77 ppm; 4.29 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 111 + QD2 LEU 111 OK 100 100 100 100 4.0-4.4 4.7=79, 1342/2.1=78...(16) H LEU 111 + HG LEU 111 OK 76 76 100 100 4.2-4.6 1340/3.0=79, 1342/2.1=78...(16) H SER 90 + QD2 LEU 93 OK 35 51 90 75 4.7-8.0 4.6/1221=21, 7569=20...(9) H THR 121 - QD2 LEU 93 poor 16 72 30 75 5.0-7.2 3.9/8053=31, 3.9/8049=25...(7) H LEU 58 - QD2 LEU 93 far 0 51 0 - 8.3-12.0 H LEU 111 - QD2 LEU 93 far 0 77 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 5026 from cnoeabs.peaks (3.61, 0.73, 24.77 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 111 + QD2 LEU 111 OK 100 100 100 100 3.3-3.8 5019/2.1=71, 4.0=64...(27) HA LEU 111 + HG LEU 111 OK 76 76 100 100 2.3-3.1 5019/2.1=71, 4.3=55...(27) HA VAL 115 - QD2 LEU 111 far 5 97 5 - 5.0-7.2 HA VAL 115 - HG LEU 111 far 0 71 0 - 5.4-6.4 HA2 GLY 39 - QD2 LEU 111 far 0 100 0 - 7.0-9.6 HA VAL 115 - QD2 LEU 93 far 0 72 0 - 7.5-9.3 HA LEU 111 - QD2 LEU 93 far 0 77 0 - 8.9-11.1 HA ILE 80 - QD2 LEU 93 far 0 39 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 5027 from cnoeabs.peaks (1.39, 0.73, 24.77 ppm; 3.34 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 111 + QD2 LEU 111 OK 100 100 100 100 2.1-2.4 3.1=100 HB2 LEU 111 + HG LEU 111 OK 76 76 100 100 2.4-2.9 3.0=100 HB3 LEU 93 + QD2 LEU 93 OK 75 75 100 100 1.9-3.2 3.1=100 QG2 THR 121 - QD2 LEU 93 poor 11 68 30 55 3.8-6.2 8085=16, 8055/8053=16...(11) HB VAL 110 - QD2 LEU 111 far 0 100 0 - 5.3-6.1 HG LEU 59 - QD2 LEU 93 far 0 70 0 - 5.4-10.3 HB VAL 110 - HG LEU 111 far 0 75 0 - 5.9-6.7 QB ALA 122 - QD2 LEU 93 far 0 51 0 - 7.6-9.4 HB2 LEU 111 - QD2 LEU 93 far 0 77 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5028 from cnoeabs.peaks (1.21, 0.73, 24.77 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 111 + QD2 LEU 111 OK 100 100 100 100 2.2-3.1 3.1=96, 1340/4.7=25...(17) HB3 LEU 111 + HG LEU 111 OK 76 76 100 100 2.7-3.0 3.0=100 QG2 VAL 18 - QD2 LEU 111 far 0 99 0 - 4.9-6.6 QG2 VAL 18 - HG LEU 111 far 0 72 0 - 5.9-7.6 HG13 ILE 124 - QD2 LEU 93 far 0 45 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5029 from cnoeabs.peaks (0.75, 0.73, 24.77 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 111 + QD2 LEU 111 OK 87 87 - 100 QD2 LEU 93 + QD2 LEU 93 OK 77 77 - 100 HG LEU 111 + HG LEU 111 OK 76 76 - 100 Reference assignment not found: HG LEU 111 - QD2 LEU 111 Peak 5030 from cnoeabs.peaks (0.80, 0.73, 24.77 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 111 + QD2 LEU 111 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 111 + HG LEU 111 OK 76 76 100 100 2.1-2.1 2.1=100 QD2 LEU 91 + QD2 LEU 93 OK 22 59 45 83 2.7-5.8 4406=27, 3.1/4385=11...(30) HB2 ASN 118 - QD2 LEU 93 far 0 47 0 - 7.5-9.6 HB2 ASN 118 - QD2 LEU 111 far 0 71 0 - 8.5-11.2 HB2 ASN 118 - HG LEU 111 far 0 46 0 - 9.0-11.0 QD1 LEU 111 - QD2 LEU 93 far 0 77 0 - 9.1-11.1 QD1 ILE 22 - QD2 LEU 111 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5031 from cnoeabs.peaks (0.73, 0.73, 24.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 111 + QD2 LEU 111 OK 100 100 - 100 HG LEU 111 + HG LEU 111 OK 59 59 - 100 QD2 LEU 93 + QD2 LEU 93 OK 53 53 - 100 Peak 5032 from cnoeabs.peaks (8.03, 4.06, 61.58 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * H SER 112 + HA SER 112 OK 100 100 100 100 2.7-2.8 3.0=100 H THR 116 + HA SER 112 OK 87 92 100 95 3.5-4.7 1776=43, 589/6227=42...(7) Violated in 0 structures by 0.00 A. Peak 5033 from cnoeabs.peaks (4.06, 4.06, 61.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 112 + HA SER 112 OK 100 100 - 100 Peak 5034 from cnoeabs.peaks (3.89, 4.06, 61.58 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 112 + HA SER 112 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 SER 112 + HA SER 112 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 13 - HA SER 112 far 4 78 5 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 5035 from cnoeabs.peaks (3.89, 4.06, 61.58 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 112 + HA SER 112 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 112 + HA SER 112 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 13 - HA SER 112 far 4 83 5 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 5036 from cnoeabs.peaks (8.03, 3.89, 62.40 ppm; 3.21 A): 2 out of 4 assignments used, quality = 0.99: H SER 112 + HB3 SER 112 OK 93 100 100 93 2.1-3.6 3.9=55, 1346/1.8=39...(12) * H SER 112 + HB2 SER 112 OK 93 100 100 93 2.2-3.5 3.9=55, 1347/1.8=39...(11) H THR 116 - HB2 SER 112 far 0 92 0 - 4.9-6.7 H THR 116 - HB3 SER 112 far 0 92 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 5037 from cnoeabs.peaks (4.06, 3.89, 62.40 ppm; 2.85 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 112 + HB2 SER 112 OK 95 100 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) HA SER 112 + HB3 SER 112 OK 94 100 100 94 2.3-3.0 3.0=84, 3.0/1346=22...(10) HA LYS 109 + HB3 SER 112 OK 40 99 70 57 2.7-5.0 6208=24, 6206/1.8=21...(4) HA LYS 109 + HB2 SER 112 OK 29 99 50 57 2.9-5.3 6206=23, 6208/1.8=22...(4) Violated in 0 structures by 0.00 A. Peak 5038 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 Peak 5039 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Reference assignment not found: HB3 SER 112 - HB2 SER 112 Peak 5040 from cnoeabs.peaks (8.03, 3.89, 62.40 ppm; 3.21 A): 2 out of 4 assignments used, quality = 0.99: * H SER 112 + HB3 SER 112 OK 93 100 100 93 2.1-3.6 3.9=55, 1346/1.8=39...(12) H SER 112 + HB2 SER 112 OK 93 100 100 93 2.2-3.5 3.9=55, 1347/1.8=39...(11) H THR 116 - HB2 SER 112 far 0 92 0 - 4.9-6.7 H THR 116 - HB3 SER 112 far 0 92 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 5041 from cnoeabs.peaks (4.06, 3.89, 62.40 ppm; 2.85 A): 4 out of 4 assignments used, quality = 1.00: HA SER 112 + HB2 SER 112 OK 95 100 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) * HA SER 112 + HB3 SER 112 OK 94 100 100 94 2.3-3.0 3.0=84, 3.0/1347=22...(10) HA LYS 109 + HB3 SER 112 OK 40 99 70 57 2.7-5.0 6208=24, 6206/1.8=21...(4) HA LYS 109 + HB2 SER 112 OK 28 99 50 57 2.9-5.3 6206=23, 6208/1.8=22...(4) Violated in 0 structures by 0.00 A. Peak 5042 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Reference assignment not found: HB2 SER 112 - HB3 SER 112 Peak 5043 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Peak 5044 from cnoeabs.peaks (7.58, 4.44, 62.45 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * H SER 113 + HA SER 113 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 119 - HA THR 121 far 0 34 0 - 6.5-7.0 H LYS 119 - HA SER 113 far 0 87 0 - 7.3-8.2 HE3 TRP 20 - HA SER 113 far 0 60 0 - 9.4-10.1 H ARG 57 - HA THR 121 far 0 37 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 5045 from cnoeabs.peaks (4.44, 4.44, 62.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 113 + HA SER 113 OK 100 100 - 100 HA THR 121 + HA THR 121 OK 21 21 - 100 Peak 5046 from cnoeabs.peaks (4.15, 4.44, 62.45 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HB2 SER 113 + HA SER 113 OK 100 100 100 100 2.8-3.0 3.0=100 HA ILE 124 + HA THR 121 OK 38 40 100 95 4.9-5.4 3.0/8110=46...(9) HA ASN 108 - HA SER 113 far 0 97 0 - 8.8-9.5 HA PHE 83 - HA SER 113 far 0 100 0 - 9.7-11.5 HA GLU 56 - HA THR 121 far 0 36 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 5047 from cnoeabs.peaks (4.30, 4.44, 62.45 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 113 + HA SER 113 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 114 + HA SER 113 OK 97 100 100 97 4.7-4.8 1773/1775=43...(14) HA ALA 122 - HA THR 121 poor 20 22 100 88 4.8-4.9 ~624=27, ~1524=27...(8) HA GLU 94 - HA SER 113 far 0 63 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 5048 from cnoeabs.peaks (7.58, 4.15, 63.31 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HB2 SER 113 OK 100 100 100 100 2.1-3.0 1350=90, 1351/1.8=85...(13) HE3 TRP 20 - HB2 SER 113 far 0 60 0 - 8.7-10.3 H LYS 119 - HB2 SER 113 far 0 87 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 5049 from cnoeabs.peaks (4.44, 4.15, 63.31 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + HB2 SER 113 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5050 from cnoeabs.peaks (4.15, 4.15, 63.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 113 + HB2 SER 113 OK 100 100 - 100 Peak 5051 from cnoeabs.peaks (4.30, 4.15, 63.31 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 113 + HB2 SER 113 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 114 + HB2 SER 113 OK 45 100 60 75 3.8-5.4 3.0/578=32, ~5891=17...(11) HA GLU 94 - HB2 SER 113 far 0 63 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 5052 from cnoeabs.peaks (7.58, 4.30, 63.31 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * H SER 113 + HB3 SER 113 OK 100 100 100 100 2.2-3.5 1351=100, 1350/1.8=76...(14) HE3 TRP 20 - HB3 SER 113 far 0 60 0 - 8.8-10.9 H LYS 119 - HB3 SER 113 far 0 87 0 - 9.0-10.6 H CYS 52 - HB3 SER 113 far 0 99 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 5053 from cnoeabs.peaks (4.44, 4.30, 63.31 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + HB3 SER 113 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5054 from cnoeabs.peaks (4.15, 4.30, 63.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 113 + HB3 SER 113 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 83 - HB3 SER 113 far 0 100 0 - 7.8-10.8 HA ASN 108 - HB3 SER 113 far 0 97 0 - 8.0-9.5 HA ALA 98 - HB3 SER 113 far 0 90 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 5055 from cnoeabs.peaks (4.30, 4.30, 63.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 113 + HB3 SER 113 OK 100 100 - 100 Peak 5056 from cnoeabs.peaks (7.97, 4.29, 57.63 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HA LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 17 - HA LEU 114 far 0 78 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 5057 from cnoeabs.peaks (4.29, 4.29, 57.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 114 + HA LEU 114 OK 100 100 - 100 Peak 5058 from cnoeabs.peaks (2.08, 4.29, 57.63 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 114 + HA LEU 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 21 - HA LEU 114 far 0 100 0 - 6.1-7.5 HB2 ARG 57 - HA LEU 114 far 0 97 0 - 9.0-11.7 HB2 GLN 16 - HA LEU 114 far 0 100 0 - 9.5-11.5 HB2 LEU 101 - HA LEU 114 far 0 87 0 - 9.8-11.6 HB3 GLN 16 - HA LEU 114 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 5059 from cnoeabs.peaks (1.50, 4.29, 57.63 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 114 + HA LEU 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 93 - HA LEU 114 far 0 99 0 - 7.8-10.0 HG LEU 91 - HA LEU 114 far 0 97 0 - 7.8-9.6 HB3 LEU 58 - HA LEU 114 far 0 95 0 - 8.4-11.1 HB2 LEU 24 - HA LEU 114 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5060 from cnoeabs.peaks (1.98, 4.29, 57.63 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 114 + HA LEU 114 OK 100 100 100 100 3.4-3.5 4.3=96, 2.1/5061=92...(14) HG LEU 45 - HA LEU 114 far 0 99 0 - 7.3-9.9 HB2 LEU 41 - HA LEU 114 far 0 100 0 - 7.4-9.3 HB2 LEU 55 - HA LEU 114 far 0 81 0 - 8.5-9.8 HB2 GLU 94 - HA LEU 114 far 0 87 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 5061 from cnoeabs.peaks (0.85, 4.29, 57.63 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.99: * QD2 LEU 114 + HA LEU 114 OK 99 100 100 99 2.1-2.3 5085=56, 1357/3.0=44...(20) QD1 LEU 93 - HA LEU 114 far 0 76 0 - 4.9-6.4 QG1 VAL 115 - HA LEU 114 far 0 78 0 - 6.0-6.2 QD2 LEU 55 - HA LEU 114 far 0 100 0 - 7.3-9.8 QD1 LEU 59 - HA LEU 114 far 0 97 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 5062 from cnoeabs.peaks (0.72, 4.29, 57.63 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 114 + HA LEU 114 OK 100 100 100 100 3.8-3.9 4.0=100 QD2 LEU 54 + HA LEU 114 OK 85 89 100 95 2.6-4.0 5092=36, 8012/7941=36...(12) QD1 LEU 91 - HA LEU 114 far 8 83 10 - 5.5-9.6 QD2 LEU 111 - HA LEU 114 far 0 98 0 - 6.5-8.3 HG LEU 111 - HA LEU 114 far 0 65 0 - 6.7-7.6 QD1 LEU 84 - HA LEU 114 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 5063 from cnoeabs.peaks (7.97, 2.08, 41.47 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.7-3.6 4.0=100 H THR 17 - HB2 LEU 114 far 0 78 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 5064 from cnoeabs.peaks (4.29, 2.08, 41.47 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 113 + HB2 LEU 114 OK 39 100 40 98 5.1-6.6 5891/1354=51...(14) Violated in 0 structures by 0.00 A. Peak 5065 from cnoeabs.peaks (2.08, 2.08, 41.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 114 + HB2 LEU 114 OK 100 100 - 100 Peak 5066 from cnoeabs.peaks (1.50, 2.08, 41.47 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 114 + HB2 LEU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 24 - HB2 LEU 114 far 0 99 0 - 9.6-11.6 HG LEU 91 - HB2 LEU 114 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 5067 from cnoeabs.peaks (1.98, 2.08, 41.47 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 - HB2 LEU 114 far 0 100 0 - 5.7-7.4 HG LEU 45 - HB2 LEU 114 far 0 99 0 - 7.1-9.1 HB2 LEU 55 - HB2 LEU 114 far 0 81 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 5068 from cnoeabs.peaks (0.85, 2.08, 41.47 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.4-3.2 3.1=100 QG1 VAL 115 + HB2 LEU 114 OK 64 78 95 86 5.1-6.1 4.0/582=51, ~8168=33...(8) QD1 LEU 93 - HB2 LEU 114 far 0 76 0 - 6.7-8.3 QD1 LEU 59 - HB2 LEU 114 far 0 97 0 - 9.4-13.6 QD2 LEU 55 - HB2 LEU 114 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 5069 from cnoeabs.peaks (0.72, 2.08, 41.47 ppm; 3.65 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 54 + HB2 LEU 114 OK 61 89 80 86 3.3-5.4 5076/1.8=32, 5090/3.1=30...(10) HG LEU 111 + HB2 LEU 114 OK 51 65 95 83 3.8-5.7 4.3/6220=35, 2.1/7909=27...(18) QD2 LEU 111 - HB2 LEU 114 far 5 98 5 - 4.3-6.7 QD1 LEU 91 - HB2 LEU 114 far 0 83 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 5070 from cnoeabs.peaks (7.97, 1.50, 41.47 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.7-3.6 4.0=100 H THR 17 - HB3 LEU 114 far 0 78 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 5071 from cnoeabs.peaks (4.29, 1.50, 41.47 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 113 - HB3 LEU 114 far 15 100 15 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 5072 from cnoeabs.peaks (2.08, 1.50, 41.47 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 114 + HB3 LEU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 21 + HB3 LEU 114 OK 23 100 45 52 4.2-6.5 6407/7943=26, ~6411=23...(5) HB2 GLN 16 - HB3 LEU 114 far 0 100 0 - 7.6-10.0 HB3 GLN 16 - HB3 LEU 114 far 0 100 0 - 8.4-10.2 HB2 ARG 57 - HB3 LEU 114 far 0 97 0 - 9.0-11.7 HB2 LEU 101 - HB3 LEU 114 far 0 87 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 5073 from cnoeabs.peaks (1.50, 1.50, 41.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 114 + HB3 LEU 114 OK 100 100 - 100 Peak 5074 from cnoeabs.peaks (1.98, 1.50, 41.47 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 - HB3 LEU 114 far 0 100 0 - 5.5-7.4 HG LEU 45 - HB3 LEU 114 far 0 99 0 - 6.5-8.4 HB2 LEU 55 - HB3 LEU 114 far 0 81 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 5075 from cnoeabs.peaks (0.85, 1.50, 41.47 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.4-3.2 3.1=100 QG1 VAL 115 - HB3 LEU 114 far 4 78 5 - 5.2-6.3 QD1 LEU 93 - HB3 LEU 114 far 0 76 0 - 6.7-8.3 QD2 LEU 55 - HB3 LEU 114 far 0 100 0 - 8.7-11.1 QD1 LEU 59 - HB3 LEU 114 far 0 97 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 5076 from cnoeabs.peaks (0.72, 1.50, 41.47 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 54 + HB3 LEU 114 OK 76 89 100 85 2.4-4.7 5090/3.1=29, 5094=28...(11) HG LEU 111 - HB3 LEU 114 far 3 65 5 - 4.1-6.7 QD2 LEU 111 - HB3 LEU 114 far 0 98 0 - 5.4-7.4 QD1 LEU 91 - HB3 LEU 114 far 0 83 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 5077 from cnoeabs.peaks (7.97, 1.98, 26.72 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 114 + HG LEU 114 OK 100 100 100 100 1.9-2.2 1356=100, 1357/2.1=71...(21) H VAL 66 - HG2 PRO 68 far 0 66 0 - 6.0-8.2 H THR 17 - HG LEU 114 far 0 78 0 - 7.9-8.6 H SER 44 - HG LEU 114 far 0 73 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 5078 from cnoeabs.peaks (4.29, 1.98, 26.72 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 114 + HG LEU 114 OK 100 100 100 100 3.4-3.5 4.3=100 HB3 SER 113 + HG LEU 114 OK 99 100 100 100 3.7-5.1 7935=64, 5891/1356=56...(14) HA LYS 65 - HG2 PRO 68 far 0 70 0 - 8.0-10.4 HB2 SER 78 - HG2 PRO 68 far 0 69 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 5079 from cnoeabs.peaks (2.08, 1.98, 26.72 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 114 + HG LEU 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 69 - HG2 PRO 68 poor 19 67 100 29 2.0-5.0 3783/323=24, 7249/7944=6 HB3 PRO 70 - HG2 PRO 68 far 0 48 0 - 6.5-9.9 HG LEU 21 - HG LEU 114 far 0 100 0 - 6.6-7.8 HB2 LEU 101 - HG LEU 114 far 0 87 0 - 7.3-9.4 HB3 GLU 38 - HG LEU 114 far 0 78 0 - 8.4-11.2 HB2 GLN 16 - HG LEU 114 far 0 100 0 - 9.7-11.9 HB3 GLN 16 - HG LEU 114 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 5080 from cnoeabs.peaks (1.50, 1.98, 26.72 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 114 + HG LEU 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 93 - HG LEU 114 far 0 99 0 - 9.5-12.3 HG2 LYS 109 - HG LEU 114 far 0 83 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 5081 from cnoeabs.peaks (1.98, 1.98, 26.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 114 + HG LEU 114 OK 100 100 - 100 HG2 PRO 68 + HG2 PRO 68 OK 71 71 - 100 Peak 5082 from cnoeabs.peaks (0.85, 1.98, 26.72 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 114 + HG LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 114 far 0 76 0 - 6.5-8.4 QG1 VAL 115 - HG LEU 114 far 0 78 0 - 6.6-6.9 QD2 LEU 55 - HG LEU 114 far 0 100 0 - 9.6-11.7 HG13 ILE 80 - HG LEU 114 far 0 89 0 - 9.9-12.8 QD1 LEU 59 - HG LEU 114 far 0 97 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 5083 from cnoeabs.peaks (0.72, 1.98, 26.72 ppm; 3.44 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 114 + HG LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 111 + HG LEU 114 OK 38 65 75 77 4.2-5.5 4.3/8418=23, 5069/3.0=12...(20) QD2 LEU 54 + HG LEU 114 OK 36 89 50 81 4.2-5.5 5090/2.1=36, 5076/3.0=22...(12) QG1 VAL 66 + HG2 PRO 68 OK 20 37 60 92 3.2-5.1 7179/1.8=37, 7181/2.3=29...(14) QD2 LEU 111 - HG LEU 114 far 5 98 5 - 4.9-6.1 QD1 LEU 91 - HG LEU 114 far 0 83 0 - 7.9-12.3 QD1 LEU 84 - HG LEU 114 far 0 73 0 - 8.5-9.6 HG3 GLU 75 - HG2 PRO 68 far 0 50 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 5084 from cnoeabs.peaks (7.97, 0.85, 22.18 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.2-3.0 1357=100, 1356/2.1=83...(16) H THR 17 - QD2 LEU 114 far 0 78 0 - 7.5-8.2 H SER 44 - QD2 LEU 114 far 0 73 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 5085 from cnoeabs.peaks (4.29, 0.85, 22.18 ppm; 2.93 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 114 + QD2 LEU 114 OK 99 100 100 99 2.1-2.3 5061=78, 3.0/1357=37...(20) HB3 SER 113 + QD2 LEU 114 OK 79 100 95 84 2.4-4.5 5891/1357=22...(18) HA GLU 94 - QD2 LEU 114 far 0 73 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 5086 from cnoeabs.peaks (2.08, 0.85, 22.18 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.4-3.2 3.1=100 HG LEU 21 - QD2 LEU 114 far 5 100 5 - 4.8-5.8 HB2 LEU 101 - QD2 LEU 114 far 0 87 0 - 5.7-7.3 HB2 ARG 57 - QD2 LEU 114 far 0 97 0 - 7.7-9.8 HB3 GLU 38 - QD2 LEU 114 far 0 78 0 - 8.7-11.0 HB2 GLN 16 - QD2 LEU 114 far 0 100 0 - 9.1-10.8 HB3 GLN 16 - QD2 LEU 114 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 5087 from cnoeabs.peaks (1.50, 0.85, 22.18 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.4-3.2 3.1=100 HG LEU 93 - QD2 LEU 114 far 0 99 0 - 7.4-9.7 HB2 LEU 24 - QD2 LEU 114 far 0 99 0 - 8.1-9.1 HG LEU 91 - QD2 LEU 114 far 0 97 0 - 8.2-9.4 HB3 LEU 58 - QD2 LEU 114 far 0 95 0 - 8.2-10.9 HG2 LYS 109 - QD2 LEU 114 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 5088 from cnoeabs.peaks (1.98, 0.85, 22.18 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 - QD2 LEU 114 poor 9 99 25 38 3.8-5.9 6841/6929=11...(7) HB2 LEU 41 - QD2 LEU 114 far 5 100 5 - 4.5-5.9 HB2 LEU 55 - QD2 LEU 114 far 0 81 0 - 6.6-8.1 HB2 GLU 94 - QD2 LEU 114 far 0 87 0 - 8.2-10.4 HB2 LYS 46 - QD2 LEU 114 far 0 87 0 - 9.1-10.5 HB3 GLU 94 - QD2 LEU 114 far 0 68 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5089 from cnoeabs.peaks (0.85, 0.85, 22.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 114 + QD2 LEU 114 OK 100 100 - 100 Peak 5090 from cnoeabs.peaks (0.72, 0.85, 22.18 ppm; 2.60 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 54 + QD2 LEU 114 OK 71 89 100 80 1.9-3.0 5096=32, 8012/7960=17...(15) HG LEU 111 - QD2 LEU 114 far 0 65 0 - 5.5-6.6 QD2 LEU 111 - QD2 LEU 114 far 0 98 0 - 5.7-6.8 QD1 LEU 91 - QD2 LEU 114 far 0 83 0 - 5.7-9.4 QD1 LEU 84 - QD2 LEU 114 far 0 73 0 - 6.3-7.4 QG1 VAL 66 - QD2 LEU 114 far 0 63 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5091 from cnoeabs.peaks (7.97, 0.72, 26.03 ppm; 4.01 A): 3 out of 14 assignments used, quality = 1.00: * H LEU 114 + QD1 LEU 114 OK 100 100 100 100 3.6-3.7 1358=100, 1356/2.1=88...(19) H LEU 114 + QD2 LEU 54 OK 55 89 75 83 4.5-6.0 1357/5090=31...(10) H ARG 92 + QD1 LEU 91 OK 47 50 100 96 4.5-4.9 5.0=52, 5792/2.1=50...(14) H THR 17 - QD1 LEU 114 far 4 78 5 - 5.3-6.0 H ALA 89 - QD1 LEU 91 far 0 45 0 - 5.9-6.9 HE ARG 85 - QD1 LEU 84 far 0 61 0 - 5.9-9.3 H SER 44 - QD1 LEU 114 far 0 73 0 - 6.4-7.7 H LEU 114 - QD1 LEU 91 far 0 54 0 - 6.7-11.0 H THR 17 - QD2 LEU 54 far 0 63 0 - 7.5-8.5 H ALA 89 - QD1 LEU 84 far 0 55 0 - 8.2-9.1 H SER 44 - QD2 LEU 54 far 0 59 0 - 8.4-10.0 HE ARG 85 - QD1 LEU 91 far 0 50 0 - 8.4-12.8 H LEU 114 - QD1 LEU 84 far 0 66 0 - 8.4-9.4 H ARG 92 - QD2 LEU 54 far 0 83 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5092 from cnoeabs.peaks (4.29, 0.72, 26.03 ppm; 4.02 A): 3 out of 13 assignments used, quality = 1.00: * HA LEU 114 + QD1 LEU 114 OK 100 100 100 100 3.8-3.9 4.0=100 HA LEU 114 + QD2 LEU 54 OK 85 89 100 96 2.6-4.0 5062=45, 7941/8012=39...(12) HB3 SER 113 + QD1 LEU 114 OK 39 100 40 97 4.9-6.2 7935/2.1=49...(15) HB3 SER 113 - QD2 LEU 54 poor 14 88 30 51 4.8-7.5 5085/5090=16...(9) HA LEU 114 - QD1 LEU 91 far 3 54 5 - 5.5-9.6 HB3 SER 113 - QD1 LEU 91 far 3 53 5 - 5.5-10.9 HB3 SER 113 - QD1 LEU 84 far 0 65 0 - 5.7-6.9 HA ALA 122 - QD1 LEU 91 far 0 33 0 - 6.4-9.2 HA GLU 94 - QD1 LEU 84 far 0 41 0 - 7.2-8.4 HA GLU 94 - QD1 LEU 91 far 0 33 0 - 7.2-9.6 HB2 SER 78 - QD1 LEU 84 far 0 64 0 - 8.1-9.2 HA LEU 114 - QD1 LEU 84 far 0 66 0 - 9.1-10.2 HA ALA 122 - QD2 LEU 54 far 0 59 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5093 from cnoeabs.peaks (2.08, 0.72, 26.03 ppm; 3.47 A): 5 out of 22 assignments used, quality = 1.00: * HB2 LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 HG LEU 21 + QD2 LEU 54 OK 75 89 100 84 3.4-4.7 2125/2.1=27, 2.1/3217=23...(14) HB2 LEU 114 + QD2 LEU 54 OK 56 89 75 85 3.3-5.4 1.8/5076=30, 3.1/5090=28...(10) HG LEU 21 + QD1 LEU 114 OK 56 100 100 56 3.7-4.7 ~6411=34, 6407/6336=19...(4) HB3 ARG 81 + QD1 LEU 84 OK 28 31 100 92 3.4-4.4 3.0/7433=37, ~7434=22...(18) HB2 LEU 101 - QD1 LEU 84 poor 13 51 25 - 4.5-6.0 HB2 ARG 57 - QD2 LEU 54 far 0 83 0 - 5.3-6.3 HB2 LEU 101 - QD1 LEU 114 far 0 87 0 - 6.3-8.0 HB3 GLU 38 - QD1 LEU 114 far 0 78 0 - 6.5-8.9 HB2 GLN 16 - QD1 LEU 114 far 0 100 0 - 7.2-9.0 HB2 ARG 57 - QD1 LEU 91 far 0 50 0 - 7.6-10.4 HB3 GLN 16 - QD1 LEU 114 far 0 100 0 - 7.7-9.2 HB2 LEU 114 - QD1 LEU 91 far 0 54 0 - 7.8-11.7 HB2 LEU 101 - QD2 LEU 54 far 0 71 0 - 8.5-10.1 HB2 GLN 16 - QD2 LEU 54 far 0 88 0 - 8.8-11.0 HB2 ARG 57 - QD1 LEU 114 far 0 97 0 - 8.8-10.6 HB2 GLU 15 - QD1 LEU 114 far 0 100 0 - 8.8-9.7 HB3 GLN 16 - QD2 LEU 54 far 0 88 0 - 8.9-11.1 HG LEU 21 - QD1 LEU 91 far 0 54 0 - 9.5-13.1 HB ILE 63 - QD2 LEU 54 far 0 71 0 - 9.8-11.3 HB2 GLN 105 - QD1 LEU 84 far 0 64 0 - 9.8-11.2 HB ILE 63 - QD1 LEU 91 far 0 41 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 5094 from cnoeabs.peaks (1.50, 0.72, 26.03 ppm; 3.25 A): 4 out of 21 assignments used, quality = 1.00: * HB3 LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.2-2.4 3.1=100 HB3 LEU 114 + QD2 LEU 54 OK 72 89 100 81 2.4-4.7 5076=32, 3.1/5090=25...(11) HG LEU 91 + QD1 LEU 91 OK 49 49 100 100 2.1-2.1 2.1=100 HG LEU 93 + QD1 LEU 91 OK 31 51 65 94 3.3-6.7 4395/3.1=20, ~4406=17...(34) HB3 LEU 58 - QD1 LEU 91 poor 16 47 35 - 4.3-7.2 HB2 LEU 24 - QD2 LEU 54 far 0 87 0 - 5.2-6.4 HG2 ARG 85 - QD1 LEU 84 far 0 65 0 - 5.3-7.9 HG2 ARG 92 - QD1 LEU 91 far 0 50 0 - 5.3-8.5 HG3 ARG 92 - QD1 LEU 91 far 0 51 0 - 5.4-8.5 HB3 LEU 58 - QD2 LEU 54 far 0 80 0 - 6.1-8.4 HG LEU 91 - QD2 LEU 54 far 0 82 0 - 6.7-8.6 HB3 LEU 114 - QD1 LEU 91 far 0 54 0 - 7.3-11.2 HG LEU 93 - QD2 LEU 54 far 0 85 0 - 7.7-10.2 HG LEU 93 - QD1 LEU 84 far 0 62 0 - 7.8-11.1 HG2 LYS 109 - QD1 LEU 84 far 0 47 0 - 8.0-9.4 HB2 LEU 24 - QD1 LEU 114 far 0 99 0 - 8.1-9.3 HG2 LYS 109 - QD1 LEU 114 far 0 83 0 - 9.3-10.3 HG2 ARG 85 - QD1 LEU 91 far 0 54 0 - 9.3-12.1 HG LEU 91 - QD1 LEU 84 far 0 60 0 - 9.5-11.7 HB3 LEU 58 - QD1 LEU 114 far 0 95 0 - 9.7-12.4 HG LEU 93 - QD1 LEU 114 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 5095 from cnoeabs.peaks (1.98, 0.72, 26.03 ppm; 3.28 A): 4 out of 23 assignments used, quality = 1.00: * HG LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QD1 LEU 114 OK 36 100 100 36 2.5-3.9 7877/7875=11...(9) HG LEU 45 + QD1 LEU 114 OK 34 99 95 36 3.4-5.0 6841/7875=15...(8) HG LEU 114 + QD2 LEU 54 OK 24 89 35 79 4.2-5.5 2.1/5090=34, 3.0/5076=20...(12) HG LEU 45 - QD2 LEU 54 far 9 85 10 - 3.7-6.5 HB ILE 124 - QD1 LEU 91 far 8 54 15 - 4.2-8.3 HB2 LEU 55 - QD1 LEU 91 far 0 37 0 - 5.1-9.5 HB2 LEU 55 - QD2 LEU 54 far 0 65 0 - 5.3-5.8 HB2 LEU 41 - QD2 LEU 54 far 0 88 0 - 6.0-7.6 HB2 GLU 94 - QD1 LEU 84 far 0 51 0 - 7.2-9.5 HB3 GLU 94 - QD1 LEU 91 far 0 30 0 - 7.5-10.3 HB2 GLU 94 - QD1 LEU 91 far 0 41 0 - 7.7-10.9 HG LEU 114 - QD1 LEU 91 far 0 54 0 - 7.9-12.3 HG LEU 45 - QD1 LEU 84 far 0 62 0 - 8.3-10.8 HB2 LEU 55 - QD1 LEU 114 far 0 81 0 - 8.4-10.4 HG2 PRO 60 - QD1 LEU 91 far 0 47 0 - 8.4-11.1 HB2 LYS 46 - QD1 LEU 114 far 0 87 0 - 8.5-10.1 HB3 GLU 94 - QD1 LEU 84 far 0 37 0 - 8.5-9.8 HG LEU 114 - QD1 LEU 84 far 0 66 0 - 8.5-9.6 HB2 LEU 55 - QD1 LEU 84 far 0 46 0 - 8.7-9.5 HB2 GLU 94 - QD2 LEU 54 far 0 71 0 - 9.7-12.4 HB3 GLN 103 - QD1 LEU 84 far 0 65 0 - 9.8-11.8 HB2 LYS 46 - QD1 LEU 84 far 0 51 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5096 from cnoeabs.peaks (0.85, 0.72, 26.03 ppm; 2.71 A): 2 out of 26 assignments used, quality = 1.00: * QD2 LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 114 + QD2 LEU 54 OK 76 89 100 85 1.9-3.0 5090=42, 7960/8012=20...(15) QD1 LEU 93 - QD1 LEU 91 poor 19 34 65 83 1.8-5.7 4510=15, ~4406=11...(29) QD1 LEU 59 - QD1 LEU 91 poor 17 50 90 38 1.8-5.0 7533/7535=6, ~3415=6...(13) QD2 LEU 55 - QD1 LEU 91 far 3 53 5 - 3.6-7.7 QD2 LEU 126 - QD1 LEU 91 far 0 38 0 - 4.5-11.0 HG13 ILE 80 - QD1 LEU 84 far 0 52 0 - 4.6-6.2 QD1 LEU 59 - QD2 LEU 54 far 0 83 0 - 5.5-8.7 QD1 LEU 93 - QD2 LEU 54 far 0 61 0 - 5.5-7.2 QD2 LEU 55 - QD2 LEU 54 far 0 88 0 - 5.5-6.4 QD2 LEU 114 - QD1 LEU 91 far 0 54 0 - 5.7-9.4 QG1 VAL 115 - QD1 LEU 114 far 0 78 0 - 6.1-6.4 QD2 LEU 114 - QD1 LEU 84 far 0 66 0 - 6.3-7.4 QG1 VAL 115 - QD2 LEU 54 far 0 63 0 - 6.7-8.0 QD2 LEU 55 - QD1 LEU 84 far 0 65 0 - 6.8-8.7 QD1 LEU 93 - QD1 LEU 84 far 0 42 0 - 6.8-8.7 QD1 LEU 93 - QD1 LEU 114 far 0 76 0 - 6.9-8.3 QG1 VAL 115 - QD1 LEU 91 far 0 36 0 - 7.1-9.2 HG13 ILE 80 - QD2 LEU 54 far 0 73 0 - 7.7-10.4 QD2 LEU 126 - QD2 LEU 54 far 0 68 0 - 7.9-14.4 HG13 ILE 80 - QD1 LEU 114 far 0 89 0 - 8.0-10.5 HG13 ILE 22 - QD2 LEU 54 far 0 78 0 - 8.1-9.9 HG13 ILE 22 - QD1 LEU 114 far 0 93 0 - 8.1-10.0 QD2 LEU 55 - QD1 LEU 114 far 0 100 0 - 8.3-10.2 QD1 LEU 59 - QD1 LEU 84 far 0 61 0 - 8.5-11.8 QD1 LEU 59 - QD1 LEU 114 far 0 97 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 5097 from cnoeabs.peaks (0.72, 0.72, 26.03 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 114 + QD1 LEU 114 OK 100 100 - 100 QD2 LEU 54 + QD2 LEU 54 OK 73 73 - 100 QD1 LEU 84 + QD1 LEU 84 OK 41 41 - 100 QD1 LEU 91 + QD1 LEU 91 OK 38 38 - 100 Peak 5098 from cnoeabs.peaks (8.37, 3.62, 65.99 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA VAL 115 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5099 from cnoeabs.peaks (3.62, 3.62, 65.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 115 + HA VAL 115 OK 100 100 - 100 Peak 5100 from cnoeabs.peaks (2.14, 3.62, 65.99 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HA VAL 115 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5101 from cnoeabs.peaks (0.83, 3.62, 65.99 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 115 + HA VAL 115 OK 100 100 100 100 2.2-2.3 3.2=89, 2.1/5102=61...(16) HB2 ASN 118 + HA VAL 115 OK 51 99 65 80 3.6-5.5 1.8/6246=41...(6) QD2 LEU 114 - HA VAL 115 far 0 78 0 - 5.9-5.9 QD1 LEU 93 - HA VAL 115 far 0 100 0 - 6.4-7.2 QD2 LEU 91 - HA VAL 115 far 0 93 0 - 9.2-10.2 QD1 LEU 59 - HA VAL 115 far 0 96 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 5102 from cnoeabs.peaks (0.92, 3.62, 65.99 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + HA VAL 115 OK 100 100 100 100 2.4-2.5 3.2=96, 5113/3.0=53...(20) QD1 LEU 41 - HA VAL 115 far 0 99 0 - 6.4-9.1 QD1 LEU 117 - HA VAL 115 far 0 92 0 - 6.6-7.3 QD1 LEU 126 - HA VAL 115 far 0 90 0 - 9.2-13.6 QD2 LEU 27 - HA VAL 115 far 0 100 0 - 9.6-11.8 QD1 LEU 55 - HA VAL 115 far 0 97 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 5103 from cnoeabs.peaks (8.37, 2.14, 31.33 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB VAL 115 OK 100 100 100 100 2.6-2.8 1361=100, 5113/2.1=76...(10) Violated in 0 structures by 0.00 A. Peak 5104 from cnoeabs.peaks (3.62, 2.14, 31.33 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + HB VAL 115 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 111 - HB VAL 115 far 0 97 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 5105 from cnoeabs.peaks (2.14, 2.14, 31.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HB VAL 115 OK 100 100 - 100 Peak 5106 from cnoeabs.peaks (0.83, 2.14, 31.33 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 115 + HB VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HB VAL 115 far 0 100 0 - 5.5-6.5 HB2 ASN 118 - HB VAL 115 far 0 99 0 - 5.9-8.3 QD2 LEU 114 - HB VAL 115 far 0 78 0 - 6.4-6.8 QD2 LEU 91 - HB VAL 115 far 0 93 0 - 9.4-10.7 QD1 LEU 59 - HB VAL 115 far 0 96 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 5107 from cnoeabs.peaks (0.92, 2.14, 31.33 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 115 + HB VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HB VAL 115 far 0 99 0 - 6.9-10.3 QD1 LEU 117 - HB VAL 115 far 0 92 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 5108 from cnoeabs.peaks (8.37, 0.83, 20.91 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + QG1 VAL 115 OK 100 100 100 100 3.7-3.8 5113/2.1=88, 4.0=86...(15) Violated in 0 structures by 0.00 A. Peak 5109 from cnoeabs.peaks (3.62, 0.83, 20.91 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + QG1 VAL 115 OK 100 100 100 100 2.2-2.3 3.2=100 HA LEU 111 - QG1 VAL 115 far 0 97 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 5110 from cnoeabs.peaks (2.14, 0.83, 20.91 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 115 + QG1 VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 15 - QG1 VAL 115 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 5111 from cnoeabs.peaks (0.83, 0.83, 20.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 115 + QG1 VAL 115 OK 100 100 - 100 Peak 5112 from cnoeabs.peaks (0.92, 0.83, 20.91 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + QG1 VAL 115 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 41 - QG1 VAL 115 far 0 99 0 - 6.3-8.9 QD1 LEU 117 - QG1 VAL 115 far 0 92 0 - 6.8-7.7 QD1 LEU 126 - QG1 VAL 115 far 0 90 0 - 8.8-12.3 QD2 LEU 27 - QG1 VAL 115 far 0 100 0 - 9.7-11.5 QD1 LEU 55 - QG1 VAL 115 far 0 97 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5113 from cnoeabs.peaks (8.37, 0.92, 22.11 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + QG2 VAL 115 OK 100 100 100 100 1.9-2.1 1363=88, 1361/2.1=55...(19) Violated in 0 structures by 0.00 A. Peak 5114 from cnoeabs.peaks (3.62, 0.92, 22.11 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 115 + QG2 VAL 115 OK 99 100 100 99 2.4-2.5 5102=81, 3.0/5113=46...(20) HA LEU 111 + QG2 VAL 115 OK 83 97 100 85 3.4-4.0 3.0/7978=35, 3.6/7917=20...(12) HA LEU 41 - QG2 VAL 115 far 0 68 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 5115 from cnoeabs.peaks (2.14, 0.92, 22.11 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 115 + QG2 VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 15 - QG2 VAL 115 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 5116 from cnoeabs.peaks (0.83, 0.92, 22.11 ppm; 2.46 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 115 + QG2 VAL 115 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 114 - QG2 VAL 115 far 0 78 0 - 5.0-5.1 HB2 ASN 118 - QG2 VAL 115 far 0 99 0 - 5.5-7.0 QD1 LEU 93 - QG2 VAL 115 far 0 100 0 - 5.7-6.7 QD2 LEU 91 - QG2 VAL 115 far 0 93 0 - 9.2-9.9 QD1 LEU 59 - QG2 VAL 115 far 0 96 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 5117 from cnoeabs.peaks (0.92, 0.92, 22.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 115 + QG2 VAL 115 OK 100 100 - 100 Peak 5118 from cnoeabs.peaks (8.02, 3.83, 66.80 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H THR 116 + HA THR 116 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 19 + HA THR 19 OK 94 94 100 100 2.7-2.9 3.0=100 H THR 17 - HA THR 19 far 0 64 0 - 7.1-7.5 H SER 112 - HA THR 116 far 0 92 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 5119 from cnoeabs.peaks (3.83, 3.83, 66.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 116 + HA THR 116 OK 100 100 - 100 HA THR 19 + HA THR 19 OK 85 85 - 100 Peak 5120 from cnoeabs.peaks (4.37, 3.83, 66.80 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 116 + HA THR 116 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HA THR 116 far 0 97 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 5121 from cnoeabs.peaks (1.27, 3.83, 66.80 ppm; 3.06 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 116 + HA THR 116 OK 100 100 100 100 2.1-2.5 5127=100, 8048/8061=42...(19) QG2 THR 19 + HA THR 19 OK 85 86 100 99 2.3-3.2 2015=90, 830/3.0=37...(11) HG3 LYS 32 - HA THR 19 far 0 90 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 5122 from cnoeabs.peaks (8.02, 4.37, 67.81 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H THR 116 + HB THR 116 OK 100 100 100 100 2.5-2.8 1366=100, 5126/2.1=62...(11) H SER 112 - HB THR 116 far 0 92 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 5123 from cnoeabs.peaks (3.83, 4.37, 67.81 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 116 + HB THR 116 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 119 + HB THR 116 OK 50 100 50 100 7.6-7.9 ~7990=78, ~8457=78...(17) HA3 GLY 88 - HB THR 116 far 0 90 0 - 8.0-10.9 HA2 GLY 88 - HB THR 116 far 0 83 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 5124 from cnoeabs.peaks (4.37, 4.37, 67.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 116 + HB THR 116 OK 100 100 - 100 Peak 5125 from cnoeabs.peaks (1.27, 4.37, 67.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 116 + HB THR 116 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 54 - HB THR 116 far 0 95 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 5126 from cnoeabs.peaks (8.02, 1.27, 22.69 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H THR 116 + QG2 THR 116 OK 100 100 100 100 3.7-3.8 4.1=81, 1366/2.1=79...(8) H SER 112 - QG2 THR 116 far 0 92 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 5127 from cnoeabs.peaks (3.83, 1.27, 22.69 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 116 + QG2 THR 116 OK 99 100 100 99 2.1-2.5 3.2=84, 8061/8048=38...(20) HA LYS 119 - QG2 THR 116 far 0 100 0 - 5.4-5.9 HA3 GLY 88 - QG2 THR 116 far 0 90 0 - 6.7-9.1 HA2 GLY 88 - QG2 THR 116 far 0 83 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 5128 from cnoeabs.peaks (4.37, 1.27, 22.69 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 116 + QG2 THR 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 93 + QG2 THR 116 OK 34 97 40 87 3.7-5.1 3.8/7988=35...(10) Violated in 0 structures by 0.00 A. Peak 5129 from cnoeabs.peaks (1.27, 1.27, 22.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 116 + QG2 THR 116 OK 100 100 - 100 Peak 5130 from cnoeabs.peaks (8.66, 3.99, 57.98 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + HA LEU 117 OK 100 100 100 100 2.7-2.8 3.0=100 H VAL 120 + HA LEU 117 OK 97 97 100 99 3.7-4.4 1395/8060=61, 1795=59...(13) H LEU 59 - HA LEU 117 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 5131 from cnoeabs.peaks (3.99, 3.99, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HA LEU 117 OK 100 100 - 100 Peak 5132 from cnoeabs.peaks (1.77, 3.99, 57.98 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + HA LEU 117 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 117 + HA LEU 117 OK 97 97 100 100 2.7-3.7 3.6=92, 2.1/5159=76...(25) Violated in 0 structures by 0.00 A. Peak 5133 from cnoeabs.peaks (2.23, 3.99, 57.98 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HA LEU 117 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 94 - HA LEU 117 far 0 99 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 5134 from cnoeabs.peaks (1.76, 3.99, 57.98 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + HA LEU 117 OK 100 100 100 100 2.7-3.7 3.6=92, 2.1/5159=76...(27) HB2 LEU 117 + HA LEU 117 OK 97 97 100 100 2.3-3.0 3.0=100 HB2 LEU 91 - HA LEU 117 poor 19 63 30 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 5135 from cnoeabs.peaks (0.91, 3.99, 57.98 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 117 + HA LEU 117 OK 100 100 100 100 1.9-2.5 5159=100, 2.1/5136=30...(23) QD2 LEU 59 - HA LEU 117 far 0 65 0 - 4.7-8.7 QD1 LEU 55 - HA LEU 117 far 0 68 0 - 5.1-7.7 QD1 ILE 124 - HA LEU 117 far 0 78 0 - 5.9-7.5 QD1 LEU 126 - HA LEU 117 far 0 100 0 - 6.6-11.8 QG2 VAL 115 - HA LEU 117 far 0 92 0 - 7.1-7.6 QD2 LEU 41 - HA LEU 117 far 0 83 0 - 9.7-12.8 QD1 LEU 41 - HA LEU 117 far 0 76 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 5136 from cnoeabs.peaks (1.13, 3.99, 57.98 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HA LEU 117 OK 100 100 100 100 2.3-4.0 2.1/5159=72, 3.8=68...(21) QG2 VAL 120 + HA LEU 117 OK 96 96 100 100 1.8-2.7 8060=93, 2.1/6259=46...(20) HB3 LEU 54 - HA LEU 117 far 0 81 0 - 8.6-10.2 QG2 THR 62 - HA LEU 117 far 0 68 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 5137 from cnoeabs.peaks (8.66, 1.77, 41.55 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.4-3.4 4.0=100 H VAL 120 - HB2 LEU 117 far 0 97 0 - 5.7-6.4 H LEU 59 - HB2 LEU 117 far 0 99 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5138 from cnoeabs.peaks (3.99, 1.77, 41.55 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5139 from cnoeabs.peaks (1.77, 1.77, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 117 + HB2 LEU 117 OK 100 100 - 100 Peak 5140 from cnoeabs.peaks (2.23, 1.77, 41.55 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HB2 LEU 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 94 - HB2 LEU 117 far 0 99 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 5141 from cnoeabs.peaks (1.76, 1.77, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HB2 LEU 117 + HB2 LEU 117 OK 97 97 - 100 Reference assignment not found: HG LEU 117 - HB2 LEU 117 Peak 5142 from cnoeabs.peaks (0.91, 1.77, 41.55 ppm; 3.85 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 55 - HB2 LEU 117 poor 10 68 30 49 4.9-7.5 5170/3.1=15, ~8297=12...(11) QD2 LEU 59 - HB2 LEU 117 far 3 65 5 - 4.7-9.9 QG2 VAL 115 - HB2 LEU 117 far 0 92 0 - 5.8-6.9 QD1 LEU 126 - HB2 LEU 117 far 0 100 0 - 6.4-13.7 QD1 ILE 124 - HB2 LEU 117 far 0 78 0 - 6.9-9.1 QD2 LEU 41 - HB2 LEU 117 far 0 83 0 - 7.9-11.0 QD1 LEU 41 - HB2 LEU 117 far 0 76 0 - 8.3-11.2 QD2 LEU 27 - HB2 LEU 117 far 0 93 0 - 9.0-12.1 QD1 LEU 27 - HB2 LEU 117 far 0 89 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 5143 from cnoeabs.peaks (1.13, 1.77, 41.55 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 120 + HB2 LEU 117 OK 95 96 100 99 4.0-4.7 8060/3.0=65, 2.1/8068=53...(17) HB3 LEU 54 - HB2 LEU 117 far 0 81 0 - 6.4-8.4 QG2 THR 62 - HB2 LEU 117 far 0 68 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 5144 from cnoeabs.peaks (8.66, 2.23, 41.55 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.1-2.6 4.0=100 H VAL 120 - HB3 LEU 117 far 0 97 0 - 5.8-6.2 H LEU 59 - HB3 LEU 117 far 0 99 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5145 from cnoeabs.peaks (3.99, 2.23, 41.55 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5146 from cnoeabs.peaks (1.77, 2.23, 41.55 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + HB3 LEU 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 117 + HB3 LEU 117 OK 97 97 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5147 from cnoeabs.peaks (2.23, 2.23, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 117 + HB3 LEU 117 OK 100 100 - 100 Peak 5148 from cnoeabs.peaks (1.76, 2.23, 41.55 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 117 + HB3 LEU 117 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 LEU 91 - HB3 LEU 117 far 0 63 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 5149 from cnoeabs.peaks (0.91, 2.23, 41.55 ppm; 4.19 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 VAL 115 - HB3 LEU 117 poor 8 92 25 36 5.5-6.4 1373/1371=26, 601/599=14 QD2 LEU 59 - HB3 LEU 117 far 3 65 5 - 5.2-10.3 QD1 LEU 55 - HB3 LEU 117 far 0 68 0 - 5.7-7.9 QD2 LEU 41 - HB3 LEU 117 far 0 83 0 - 7.2-11.0 QD1 LEU 41 - HB3 LEU 117 far 0 76 0 - 7.4-10.4 QD1 LEU 126 - HB3 LEU 117 far 0 100 0 - 7.6-13.6 QD1 ILE 124 - HB3 LEU 117 far 0 78 0 - 7.7-9.3 QD2 LEU 27 - HB3 LEU 117 far 0 93 0 - 8.8-11.4 QD1 LEU 27 - HB3 LEU 117 far 0 89 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 5150 from cnoeabs.peaks (1.13, 2.23, 41.55 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.1-2.5 3.1=100 QG2 VAL 120 + HB3 LEU 117 OK 95 96 100 99 4.1-4.9 8060/3.0=69, ~8068=41...(15) HB3 LEU 54 - HB3 LEU 117 far 0 81 0 - 6.9-7.9 QG2 THR 62 - HB3 LEU 117 far 0 68 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 5151 from cnoeabs.peaks (8.66, 1.76, 27.10 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HG LEU 117 OK 100 100 100 100 4.2-4.6 4.8=80, 1371/3.0=79...(17) H VAL 120 - HG LEU 117 far 15 97 15 - 5.8-7.5 H LEU 59 - HG LEU 117 far 10 99 10 - 5.7-7.6 Violated in 9 structures by 0.03 A. Peak 5152 from cnoeabs.peaks (3.99, 1.76, 27.10 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HG LEU 117 OK 100 100 100 100 2.7-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 5153 from cnoeabs.peaks (1.77, 1.76, 27.10 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG LEU 117 + HG LEU 117 OK 97 97 - 100 HG3 PRO 30 + HG3 PRO 30 OK 64 64 - 100 Reference assignment not found: HB2 LEU 117 - HG LEU 117 Peak 5154 from cnoeabs.peaks (2.23, 1.76, 27.10 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 117 + HG LEU 117 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 28 - HG3 PRO 30 far 3 69 5 - 4.5-10.0 HG2 GLU 28 - HG3 PRO 30 far 3 69 5 - 5.3-9.2 HB3 PRO 37 - HG3 PRO 30 far 0 54 0 - 6.7-8.4 HG2 GLU 94 - HG LEU 117 far 0 99 0 - 9.4-15.5 HG3 GLU 15 - HG3 PRO 30 far 0 54 0 - 9.5-11.7 HG2 GLU 56 - HG LEU 117 far 0 95 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 5155 from cnoeabs.peaks (1.76, 1.76, 27.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 117 + HG LEU 117 OK 100 100 - 100 HG3 PRO 30 + HG3 PRO 30 OK 69 69 - 100 Peak 5156 from cnoeabs.peaks (0.91, 1.76, 27.10 ppm; 3.51 A): 1 out of 15 assignments used, quality = 1.00: * QD1 LEU 117 + HG LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 - HG LEU 117 poor 13 68 35 54 4.2-7.1 5170/2.1=17, ~8297=12...(13) QD2 LEU 59 - HG LEU 117 far 7 65 10 - 2.8-9.1 QG2 ILE 22 - HG3 PRO 30 far 3 58 5 - 4.8-7.8 QD2 LEU 27 - HG3 PRO 30 far 0 60 0 - 5.5-7.9 QD1 ILE 124 - HG LEU 117 far 0 78 0 - 5.6-8.3 QD1 LEU 27 - HG3 PRO 30 far 0 55 0 - 5.7-8.8 QD1 LEU 126 - HG LEU 117 far 0 100 0 - 5.8-13.2 QD2 LEU 41 - HG3 PRO 30 far 0 51 0 - 5.9-9.3 QD1 LEU 41 - HG3 PRO 30 far 0 45 0 - 6.3-10.3 QG2 VAL 115 - HG LEU 117 far 0 92 0 - 7.3-8.4 QD2 LEU 41 - HG LEU 117 far 0 83 0 - 8.0-12.6 QD2 LEU 27 - HG LEU 117 far 0 93 0 - 8.3-11.4 QD1 LEU 41 - HG LEU 117 far 0 76 0 - 8.4-11.9 QD1 LEU 27 - HG LEU 117 far 0 89 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 5157 from cnoeabs.peaks (1.13, 1.76, 27.10 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 117 + HG LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 120 + HG LEU 117 OK 92 96 100 97 3.5-5.1 8060/3.6=56, 8057=31...(15) HB3 LEU 54 - HG LEU 117 far 8 81 10 - 4.9-7.4 QG2 THR 62 - HG LEU 117 far 0 68 0 - 8.5-9.9 QG2 VAL 50 - HG3 PRO 30 far 0 69 0 - 9.6-11.0 QG2 VAL 50 - HG LEU 117 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 5158 from cnoeabs.peaks (8.66, 0.91, 23.92 ppm; 3.84 A): 5 out of 9 assignments used, quality = 1.00: * H LEU 117 + QD1 LEU 117 OK 100 100 100 100 3.2-4.2 3.0/5159=71, 1371/3.1=60...(15) H VAL 120 + QD1 LEU 117 OK 79 97 90 90 4.7-5.4 1795/5159=46...(8) H LEU 59 + QD2 LEU 59 OK 63 64 100 99 1.9-4.6 1054/3.2=61, 4.6=60...(11) H LEU 59 + QD1 LEU 117 OK 54 99 85 64 4.6-5.9 5165/2.1=19, 1058=13...(11) H LEU 59 + QD1 LEU 55 OK 40 59 75 90 3.7-5.7 7071/4.0=40, 273/2.1=36...(14) H VAL 120 - QD2 LEU 59 far 0 60 0 - 5.9-9.5 H LEU 117 - QD2 LEU 59 far 0 65 0 - 6.5-11.0 H LEU 117 - QD1 LEU 55 far 0 61 0 - 6.9-9.3 H VAL 120 - QD1 LEU 55 far 0 56 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 5159 from cnoeabs.peaks (3.99, 0.91, 23.92 ppm; 3.15 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 117 + QD1 LEU 117 OK 100 100 100 100 1.9-2.5 5135=96, 5136/2.1=29...(22) HA LEU 117 - QD2 LEU 59 far 0 65 0 - 4.7-8.7 HA THR 62 - QD2 LEU 59 far 0 63 0 - 4.8-8.1 HA LEU 117 - QD1 LEU 55 far 0 61 0 - 5.1-7.7 HA THR 62 - QD1 LEU 55 far 0 59 0 - 5.3-6.3 HA ARG 81 - QD1 LEU 55 far 0 60 0 - 6.9-9.6 HA THR 62 - QD1 LEU 117 far 0 99 0 - 8.9-10.4 HA ARG 81 - QD1 LEU 117 far 0 100 0 - 9.8-11.5 HA ARG 81 - QG2 VAL 49 far 0 78 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5160 from cnoeabs.peaks (1.77, 0.91, 23.92 ppm; 2.86 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 117 + QD1 LEU 117 OK 97 97 100 100 2.1-2.1 2.1=100 * HB2 LEU 117 + QD1 LEU 117 OK 95 100 100 95 2.1-3.2 3.1=75, 3.0/5159=41...(13) HG LEU 117 - QD1 LEU 55 far 6 55 10 - 4.2-7.1 HG LEU 117 - QD2 LEU 59 far 3 59 5 - 2.8-9.1 HB3 GLU 56 - QD1 LEU 55 far 0 45 0 - 4.7-7.2 HB2 LEU 117 - QD2 LEU 59 far 0 65 0 - 4.7-9.9 HB2 LEU 117 - QD1 LEU 55 far 0 61 0 - 4.9-7.5 HB VAL 66 - QG2 VAL 49 far 0 47 0 - 5.1-6.8 HB2 GLU 75 - QG2 VAL 49 far 0 79 0 - 5.3-8.4 HB2 LEU 45 - QD1 LEU 27 far 0 45 0 - 5.5-7.2 HG3 PRO 30 - QD1 LEU 27 far 0 57 0 - 5.7-8.8 HB3 GLU 56 - QD2 LEU 59 far 0 49 0 - 6.5-8.6 HB3 LYS 46 - QG2 VAL 49 far 0 55 0 - 6.8-9.4 HB VAL 66 - QD1 LEU 55 far 0 34 0 - 7.0-10.6 HB3 LYS 46 - QD1 LEU 27 far 0 41 0 - 7.2-9.0 HB3 GLU 56 - QG2 VAL 49 far 0 61 0 - 7.7-11.4 HG3 ARG 71 - QG2 VAL 49 far 0 65 0 - 7.7-11.0 HB3 GLU 56 - QD1 LEU 117 far 0 85 0 - 7.7-9.8 HB2 PRO 37 - QD1 LEU 27 far 0 54 0 - 8.0-9.9 HB2 LEU 45 - QG2 VAL 49 far 0 59 0 - 8.1-9.5 HG LEU 117 - QD1 LEU 27 far 0 56 0 - 9.0-12.9 HG2 GLN 42 - QD1 LEU 27 far 0 53 0 - 9.1-10.9 HB2 LEU 117 - QD1 LEU 27 far 0 62 0 - 9.6-12.6 HB3 GLU 56 - QD1 LEU 27 far 0 46 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 5161 from cnoeabs.peaks (2.23, 0.91, 23.92 ppm; 3.27 A): 3 out of 18 assignments used, quality = 1.00: * HB3 LEU 117 + QD1 LEU 117 OK 100 100 100 100 2.4-3.2 3.1=100 HB2 PRO 68 + QG2 VAL 49 OK 54 80 75 90 3.8-5.4 ~6905=31, 3.9/7240=29...(12) HB2 PRO 70 + QG2 VAL 49 OK 31 73 45 95 3.3-6.4 3.0/7263=45, 3.0/7262=44...(13) HG2 GLU 28 - QD1 LEU 27 poor 12 61 20 - 2.5-7.0 HG3 GLU 28 - QD1 LEU 27 far 6 62 10 - 4.1-7.0 HG2 GLU 56 - QD1 LEU 55 far 3 53 5 - 4.7-6.2 HB3 LEU 117 - QD2 LEU 59 far 0 65 0 - 5.2-10.3 HB3 LEU 117 - QD1 LEU 55 far 0 61 0 - 5.7-7.9 HG2 GLU 56 - QD2 LEU 59 far 0 57 0 - 6.0-8.2 HG3 GLU 64 - QD1 LEU 55 far 0 60 0 - 6.6-11.5 HG2 GLU 56 - QD1 LEU 117 far 0 95 0 - 7.3-9.1 HG2 GLU 94 - QD1 LEU 117 far 0 99 0 - 7.4-11.5 HG2 GLU 56 - QG2 VAL 49 far 0 71 0 - 8.1-11.5 HB3 PRO 37 - QD1 LEU 27 far 0 47 0 - 8.2-10.2 HG3 GLU 64 - QD2 LEU 59 far 0 64 0 - 8.4-13.1 HB3 LEU 117 - QD1 LEU 27 far 0 62 0 - 9.1-12.5 HG2 GLU 28 - QG2 VAL 49 far 0 79 0 - 9.8-13.0 HB2 PRO 68 - QD1 LEU 27 far 0 62 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 5162 from cnoeabs.peaks (1.76, 0.91, 23.92 ppm; 2.86 A): 2 out of 28 assignments used, quality = 1.00: * HG LEU 117 + QD1 LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 117 + QD1 LEU 117 OK 92 97 100 95 2.1-3.2 3.1=75, 3.0/5159=41...(12) HB2 LEU 91 - QD1 LEU 117 poor 16 63 25 - 3.4-4.9 HG LEU 117 - QD1 LEU 55 far 6 61 10 - 4.2-7.1 HG LEU 117 - QD2 LEU 59 far 3 65 5 - 2.8-9.1 HB2 ARG 53 - QG2 VAL 49 far 3 57 5 - 4.3-8.0 HB2 LEU 91 - QD1 LEU 55 far 0 31 0 - 4.4-7.6 HB2 LEU 91 - QD2 LEU 59 far 0 34 0 - 4.7-6.8 HB2 LEU 117 - QD2 LEU 59 far 0 59 0 - 4.7-9.9 HB2 LEU 117 - QD1 LEU 55 far 0 55 0 - 4.9-7.5 HB VAL 66 - QG2 VAL 49 far 0 68 0 - 5.1-6.8 HB2 GLU 75 - QG2 VAL 49 far 0 71 0 - 5.3-8.4 HB2 LEU 45 - QD1 LEU 27 far 0 58 0 - 5.5-7.2 HG3 PRO 30 - QD1 LEU 27 far 0 62 0 - 5.7-8.8 HB2 ARG 53 - QD1 LEU 27 far 0 43 0 - 5.9-8.3 HB3 LYS 46 - QG2 VAL 49 far 0 73 0 - 6.8-9.4 HG2 ARG 71 - QG2 VAL 49 far 0 61 0 - 7.0-10.3 HB VAL 66 - QD1 LEU 55 far 0 51 0 - 7.0-10.6 HB3 LYS 46 - QD1 LEU 27 far 0 56 0 - 7.2-9.0 HB2 ARG 53 - QD1 LEU 55 far 0 42 0 - 7.7-8.9 HG3 ARG 71 - QG2 VAL 49 far 0 78 0 - 7.7-11.0 HB2 PRO 37 - QD1 LEU 27 far 0 38 0 - 8.0-9.9 HB2 LEU 45 - QG2 VAL 49 far 0 75 0 - 8.1-9.5 HB2 ARG 53 - QD2 LEU 59 far 0 46 0 - 8.5-12.0 HB2 ARG 53 - QD1 LEU 117 far 0 81 0 - 9.0-10.5 HG LEU 117 - QD1 LEU 27 far 0 62 0 - 9.0-12.9 HG2 GLN 42 - QD1 LEU 27 far 0 61 0 - 9.1-10.9 HB2 LEU 117 - QD1 LEU 27 far 0 56 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 5163 from cnoeabs.peaks (0.91, 0.91, 23.92 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * QD1 LEU 117 + QD1 LEU 117 OK 100 100 - 100 QG2 VAL 49 + QG2 VAL 49 OK 73 73 - 100 QD1 LEU 27 + QD1 LEU 27 OK 49 49 - 100 QD2 LEU 59 + QD2 LEU 59 OK 35 35 - 100 QD1 LEU 55 + QD1 LEU 55 OK 34 34 - 100 Peak 5164 from cnoeabs.peaks (1.13, 0.91, 23.92 ppm; 2.53 A): 4 out of 21 assignments used, quality = 1.00: * QD2 LEU 117 + QD1 LEU 117 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 120 + QD1 LEU 117 OK 72 96 100 76 2.3-3.3 8060/5135=26...(13) QG2 VAL 50 + QD1 LEU 27 OK 50 62 100 81 1.8-3.0 6526/2.1=27, 6922=17...(16) QG2 THR 62 + QD1 LEU 55 OK 24 34 100 69 2.3-3.5 7117/2.1=17, 7114/2.1=16...(16) QG2 THR 62 - QD2 LEU 59 poor 19 37 50 - 3.0-5.9 QD2 LEU 117 - QD1 LEU 55 poor 15 61 55 44 2.8-5.0 5170=14, 7009/4.0=14...(11) QG2 VAL 120 - QD2 LEU 59 poor 12 58 20 - 3.1-6.1 QD2 LEU 117 - QD2 LEU 59 far 3 65 5 - 2.7-7.5 QG2 VAL 50 - QG2 VAL 49 far 0 80 0 - 4.2-4.9 HB3 LEU 54 - QD1 LEU 27 far 0 43 0 - 4.6-7.2 QG2 VAL 120 - QD1 LEU 55 far 0 54 0 - 4.7-7.4 HB3 LEU 54 - QD1 LEU 117 far 0 81 0 - 5.5-7.0 QG2 THR 62 - QD1 LEU 117 far 0 68 0 - 5.6-7.1 QD2 LEU 117 - QD1 LEU 27 far 0 62 0 - 6.4-10.2 HB3 LEU 54 - QD2 LEU 59 far 0 46 0 - 6.6-11.0 HB3 LEU 54 - QD1 LEU 55 far 0 42 0 - 6.8-7.5 HB3 LEU 54 - QG2 VAL 49 far 0 57 0 - 7.7-10.1 QG2 VAL 50 - QD1 LEU 55 far 0 61 0 - 8.7-10.1 QD2 LEU 117 - QG2 VAL 49 far 0 80 0 - 9.2-12.1 QG2 VAL 50 - QD1 LEU 117 far 0 100 0 - 9.5-10.7 QG2 THR 62 - QG2 VAL 49 far 0 47 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 5165 from cnoeabs.peaks (8.66, 1.13, 26.08 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.7-4.2 4.6=84, 1371/3.1=73...(22) H LEU 59 + QD2 LEU 117 OK 50 99 65 77 4.9-7.8 7071/7009=43...(9) H VAL 120 - QD2 LEU 117 far 15 97 15 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 5166 from cnoeabs.peaks (3.99, 1.13, 26.08 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.3-4.0 3.8=100 HA ARG 81 - QD2 LEU 117 far 0 100 0 - 8.9-10.8 HA THR 62 - QD2 LEU 117 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 5167 from cnoeabs.peaks (1.77, 1.13, 26.08 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.1-3.2 3.1=98, 5160/2.1=35...(21) HG LEU 117 + QD2 LEU 117 OK 97 97 100 100 2.1-2.1 2.1=100 HB3 GLU 56 - QD2 LEU 117 far 0 85 0 - 7.5-11.1 HB2 LEU 45 - QD2 LEU 117 far 0 83 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 5168 from cnoeabs.peaks (2.23, 1.13, 26.08 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.1-2.5 3.1=100 HG2 GLU 94 - QD2 LEU 117 far 0 99 0 - 5.9-12.6 HG2 GLU 56 - QD2 LEU 117 far 0 95 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 5169 from cnoeabs.peaks (1.76, 1.13, 26.08 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 117 + QD2 LEU 117 OK 96 97 100 100 2.1-3.2 3.1=98, 5162/2.1=34...(21) HB2 LEU 91 - QD2 LEU 117 far 9 63 15 - 4.4-7.1 HB2 ARG 53 - QD2 LEU 117 far 0 81 0 - 7.7-11.0 HB2 LEU 45 - QD2 LEU 117 far 0 98 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 5170 from cnoeabs.peaks (0.91, 1.13, 26.08 ppm; 2.86 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 117 + QD2 LEU 117 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 55 + QD2 LEU 117 OK 26 68 70 54 2.8-5.0 4.0/7009=20, 2.1/8297=10...(15) QD2 LEU 59 - QD2 LEU 117 far 3 65 5 - 2.7-7.5 QG2 VAL 115 - QD2 LEU 117 far 0 92 0 - 5.9-6.8 QD1 LEU 126 - QD2 LEU 117 far 0 100 0 - 6.1-12.6 QD1 ILE 124 - QD2 LEU 117 far 0 78 0 - 6.2-8.1 QD2 LEU 41 - QD2 LEU 117 far 0 83 0 - 6.3-9.5 QD1 LEU 27 - QD2 LEU 117 far 0 89 0 - 6.4-10.2 QD1 LEU 41 - QD2 LEU 117 far 0 76 0 - 6.5-9.5 QD2 LEU 27 - QD2 LEU 117 far 0 93 0 - 6.7-9.6 QG1 VAL 49 - QD2 LEU 117 far 0 65 0 - 8.9-11.4 QG2 VAL 49 - QD2 LEU 117 far 0 97 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 5171 from cnoeabs.peaks (1.13, 1.13, 26.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 117 + QD2 LEU 117 OK 100 100 - 100 Peak 5172 from cnoeabs.peaks (7.74, 3.55, 56.04 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HA ASN 118 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 58 - HA ASN 118 far 0 93 0 - 5.6-8.3 H LEU 126 - HA ASN 118 far 0 96 0 - 7.6-12.0 H LEU 91 - HA ASN 118 far 0 97 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 5173 from cnoeabs.peaks (3.55, 3.55, 56.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HA ASN 118 OK 100 100 - 100 Peak 5174 from cnoeabs.peaks (0.82, 3.55, 56.04 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + HA ASN 118 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 91 - HA ASN 118 far 5 99 5 - 5.0-7.2 QD1 LEU 59 - HA ASN 118 far 0 83 0 - 5.8-8.5 QG1 VAL 115 - HA ASN 118 far 0 99 0 - 6.2-7.3 QD1 LEU 93 - HA ASN 118 far 0 99 0 - 6.2-8.3 QD2 LEU 55 - HA ASN 118 far 0 68 0 - 7.1-10.7 QD1 LEU 111 - HA ASN 118 far 0 71 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5175 from cnoeabs.peaks (2.35, 3.55, 56.04 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 118 + HA ASN 118 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 54 - HA ASN 118 far 0 78 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5176 from cnoeabs.peaks (5.53, 3.55, 56.04 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HA ASN 118 OK 100 100 100 100 1.9-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 5177 from cnoeabs.peaks (6.12, 3.55, 56.04 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HA ASN 118 OK 100 100 100 100 3.3-5.1 4.4=100 Violated in 1 structures by 0.01 A. Peak 5178 from cnoeabs.peaks (7.74, 0.82, 37.24 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.2-3.4 1377=100, 1378/1.8=88...(11) H LEU 58 - HB2 ASN 118 far 0 93 0 - 6.1-10.9 H LEU 126 - HB2 ASN 118 far 0 96 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 5179 from cnoeabs.peaks (3.55, 0.82, 37.24 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5180 from cnoeabs.peaks (0.82, 0.82, 37.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 118 + HB2 ASN 118 OK 100 100 - 100 Peak 5181 from cnoeabs.peaks (2.35, 0.82, 37.24 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 118 + HB2 ASN 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 54 - HB2 ASN 118 far 0 78 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 5182 from cnoeabs.peaks (5.53, 0.82, 37.24 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5183 from cnoeabs.peaks (6.12, 0.82, 37.24 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HB2 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 5184 from cnoeabs.peaks (7.74, 2.35, 37.24 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.1-3.6 1378=100, 1377/1.8=87...(7) H LEU 58 - HB3 ASN 118 far 0 93 0 - 6.6-10.4 H LEU 126 - HB3 ASN 118 far 0 96 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 5185 from cnoeabs.peaks (3.55, 2.35, 37.24 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5186 from cnoeabs.peaks (0.82, 2.35, 37.24 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + HB3 ASN 118 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 115 + HB3 ASN 118 OK 32 99 45 71 3.7-6.6 3.2/6246=38, 7979/606=26...(6) QD1 LEU 93 - HB3 ASN 118 far 0 99 0 - 6.9-8.2 QD2 LEU 91 - HB3 ASN 118 far 0 99 0 - 7.1-9.0 QD1 LEU 111 - HB3 ASN 118 far 0 71 0 - 7.5-10.7 QD1 LEU 59 - HB3 ASN 118 far 0 83 0 - 7.5-10.8 QD2 LEU 55 - HB3 ASN 118 far 0 68 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 5187 from cnoeabs.peaks (2.35, 2.35, 37.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 118 + HB3 ASN 118 OK 100 100 - 100 Peak 5188 from cnoeabs.peaks (5.53, 2.35, 37.24 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5189 from cnoeabs.peaks (6.12, 2.35, 37.24 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HB3 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 5190 from cnoeabs.peaks (7.60, 3.83, 59.51 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + HA LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5191 from cnoeabs.peaks (3.83, 3.83, 59.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 119 + HA LYS 119 OK 100 100 - 100 Peak 5192 from cnoeabs.peaks (1.88, 3.83, 59.51 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + HA LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 58 - HA LYS 119 far 0 95 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 5193 from cnoeabs.peaks (1.94, 3.83, 59.51 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HA LYS 119 OK 100 100 100 100 2.5-2.7 3.0=100 HG LEU 58 - HA LYS 119 far 0 97 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 5194 from cnoeabs.peaks (1.46, 3.83, 59.51 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + HA LYS 119 OK 100 100 100 100 2.4-3.0 4.0=71, 1.8/5195=71...(23) HB3 LEU 58 - HA LYS 119 far 0 65 0 - 7.6-10.2 HG LEU 91 - HA LYS 119 far 0 60 0 - 8.0-11.1 HB2 LEU 93 - HA LYS 119 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 5195 from cnoeabs.peaks (1.32, 3.83, 59.51 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HA LYS 119 OK 100 100 100 100 2.3-3.1 4.0=77, 1.8/5194=76...(23) QG2 THR 17 - HA LYS 119 far 0 98 0 - 8.7-10.3 QG2 THR 23 - HA LYS 119 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5196 from cnoeabs.peaks (1.60, 3.83, 59.51 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(30) HD3 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(30) HB2 LEU 126 - HA LYS 119 far 0 99 0 - 7.7-11.0 HG LEU 126 - HA LYS 119 far 0 100 0 - 8.1-12.5 HB3 LEU 126 - HA LYS 119 far 0 99 0 - 8.2-12.2 Violated in 9 structures by 0.03 A. Peak 5197 from cnoeabs.peaks (1.60, 3.83, 59.51 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(30) HD2 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(30) HB2 LEU 126 - HA LYS 119 far 0 100 0 - 7.7-11.0 HG LEU 126 - HA LYS 119 far 0 100 0 - 8.1-12.5 HB3 LEU 126 - HA LYS 119 far 0 99 0 - 8.2-12.2 Violated in 9 structures by 0.03 A. Peak 5200 from cnoeabs.peaks (7.60, 1.88, 32.09 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.2-2.5 1383=100, 1384/1.8=76...(20) H SER 113 - HB2 LYS 119 far 0 87 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 5201 from cnoeabs.peaks (3.83, 1.88, 32.09 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + HB2 LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 116 + HB2 LYS 119 OK 98 100 100 98 2.0-2.8 6253/1.8=40, 6251=40...(19) Violated in 0 structures by 0.00 A. Peak 5202 from cnoeabs.peaks (1.88, 1.88, 32.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 119 + HB2 LYS 119 OK 100 100 - 100 Peak 5203 from cnoeabs.peaks (1.94, 1.88, 32.09 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 58 - HB2 LYS 119 far 0 97 0 - 7.7-11.2 HB3 GLU 94 - HB2 LYS 119 far 0 97 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 5204 from cnoeabs.peaks (1.46, 1.88, 32.09 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 93 - HB2 LYS 119 far 0 100 0 - 6.5-8.7 HG LEU 91 - HB2 LYS 119 far 0 60 0 - 6.9-9.8 HB3 LEU 58 - HB2 LYS 119 far 0 65 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 5205 from cnoeabs.peaks (1.32, 1.88, 32.09 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.6-3.0 2.9=100 QG2 THR 17 - HB2 LYS 119 far 0 98 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 5206 from cnoeabs.peaks (1.60, 1.88, 32.09 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.2-3.7 3.7=83, 5254/2.9=34...(38) HD3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.1-3.8 3.7=83, 5244/2.9=34...(38) HB2 LEU 126 - HB2 LYS 119 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 5207 from cnoeabs.peaks (1.60, 1.88, 32.09 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.1-3.8 3.7=83, 5244/2.9=34...(38) HD2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.2-3.7 3.7=83, 5254/2.9=34...(38) HB2 LEU 126 - HB2 LYS 119 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 5208 from cnoeabs.peaks (2.86, 1.88, 32.09 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-4.0 4.9=88, 5263/1.8=45...(36) HE3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-4.1 4.9=88, 5273/1.8=45...(36) Violated in 0 structures by 0.00 A. Peak 5209 from cnoeabs.peaks (2.86, 1.88, 32.09 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-4.1 4.9=88, 5273/1.8=45...(36) HE2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-4.0 4.9=88, 5263/1.8=45...(36) Violated in 0 structures by 0.00 A. Peak 5210 from cnoeabs.peaks (7.60, 1.94, 32.09 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + HB3 LYS 119 OK 100 100 100 100 3.5-3.6 1384=100, 1383/1.8=81...(18) Violated in 20 structures by 0.08 A. Peak 5211 from cnoeabs.peaks (3.83, 1.94, 32.09 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HA LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.5-2.7 3.0=100 HA THR 116 + HB3 LYS 119 OK 98 100 100 98 3.5-4.4 6253=47, 6251/1.8=35...(17) HA THR 33 - HB3 PRO 30 far 0 49 0 - 5.3-6.5 HB2 SER 29 - HB3 PRO 30 far 0 65 0 - 6.1-7.0 HB THR 33 - HB3 PRO 30 far 0 47 0 - 7.4-8.1 HB3 SER 29 - HB3 PRO 30 far 0 67 0 - 7.4-7.6 HA THR 19 - HB3 PRO 30 far 0 83 0 - 7.4-10.9 HA GLU 15 - HB3 PRO 30 far 0 73 0 - 8.9-12.3 HB2 SER 35 - HB3 PRO 30 far 0 59 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 5212 from cnoeabs.peaks (1.88, 1.94, 32.09 ppm; 2.53 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 31 - HB3 PRO 30 far 0 88 0 - 4.5-6.1 HB2 GLU 28 - HB3 PRO 30 far 0 69 0 - 7.2-9.2 HB3 GLU 28 - HB3 PRO 30 far 0 76 0 - 7.4-9.7 HB ILE 22 - HB3 PRO 30 far 0 59 0 - 8.8-11.3 HB2 LEU 58 - HB3 LYS 119 far 0 95 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 5213 from cnoeabs.peaks (1.94, 1.94, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HB3 LYS 119 OK 100 100 - 100 HB3 PRO 30 + HB3 PRO 30 OK 87 87 - 100 Peak 5214 from cnoeabs.peaks (1.46, 1.94, 32.09 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 31 + HB3 PRO 30 OK 22 88 30 82 4.9-6.4 896/3.9=38, 123/6610=34...(9) HB2 LEU 93 - HB3 LYS 119 far 0 100 0 - 7.3-9.7 HG LEU 91 - HB3 LYS 119 far 0 60 0 - 7.7-10.9 HB3 LEU 58 - HB3 LYS 119 far 0 65 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5215 from cnoeabs.peaks (1.32, 1.94, 32.09 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 43 - HB3 PRO 30 far 0 78 0 - 9.6-10.8 QG2 THR 17 - HB3 LYS 119 far 0 98 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 5216 from cnoeabs.peaks (1.60, 1.94, 32.09 ppm; 3.32 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-4.0 3.7=73, 5206/1.8=33...(37) HD3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.4-4.0 3.7=73, 5206/1.8=33...(37) HG2 PRO 30 + HB3 PRO 30 OK 73 73 100 100 2.3-2.3 2.3=100 HD3 LYS 31 - HB3 PRO 30 poor 20 56 35 - 3.7-7.8 HD2 LYS 32 - HB3 PRO 30 poor 16 78 20 - 2.0-7.5 HD2 LYS 31 - HB3 PRO 30 poor 10 56 40 42 3.7-8.0 3.0/5223=9, 2446/5.0=8...(8) HD3 LYS 32 - HB3 PRO 30 far 8 78 10 - 3.0-8.3 HG LEU 126 - HB3 LYS 119 far 0 100 0 - 9.1-14.2 HB2 LEU 126 - HB3 LYS 119 far 0 99 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 5217 from cnoeabs.peaks (1.60, 1.94, 32.09 ppm; 3.32 A): 3 out of 9 assignments used, quality = 1.00: HD2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-4.0 3.7=73, 5207/1.8=33...(37) * HD3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.4-4.0 3.7=73, 5207/1.8=33...(37) HG2 PRO 30 + HB3 PRO 30 OK 75 75 100 100 2.3-2.3 2.3=100 HD2 LYS 32 - HB3 PRO 30 poor 16 79 20 - 2.0-7.5 HD2 LYS 31 - HB3 PRO 30 poor 10 59 40 43 3.7-8.0 3.0/5223=9, 2446/5.0=9...(8) HD3 LYS 31 - HB3 PRO 30 poor 9 59 35 43 3.7-7.8 3.0/5223=9, 2446/5.0=9...(8) HD3 LYS 32 - HB3 PRO 30 far 8 79 10 - 3.0-8.3 HG LEU 126 - HB3 LYS 119 far 0 100 0 - 9.1-14.2 HB2 LEU 126 - HB3 LYS 119 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 5218 from cnoeabs.peaks (2.86, 1.94, 32.09 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-4.3 4.9=100 HE3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.1-3.9 4.9=100 HB2 ASP 36 - HB3 PRO 30 far 0 63 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5219 from cnoeabs.peaks (2.86, 1.94, 32.09 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.1-3.9 4.9=100 HE2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-4.3 4.9=100 HB2 ASP 36 - HB3 PRO 30 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5220 from cnoeabs.peaks (7.60, 1.46, 24.55 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.5-3.7 1385=100, 1386/1.8=80...(22) H SER 113 - HG2 LYS 119 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5221 from cnoeabs.peaks (3.83, 1.46, 24.55 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-3.0 5194=100, 5195/1.8=76...(23) HA THR 116 + HG2 LYS 119 OK 99 100 100 99 3.3-4.4 6253/2.9=44...(21) HB3 SER 29 - HG3 LYS 31 far 4 71 5 - 4.9-9.5 HB2 SER 29 - HG3 LYS 31 far 3 68 5 - 4.8-9.3 HA THR 33 - HG3 LYS 31 far 0 52 0 - 8.7-10.3 HB THR 33 - HG3 LYS 31 far 0 50 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 5222 from cnoeabs.peaks (1.88, 1.46, 24.55 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 31 + HG3 LYS 31 OK 92 92 100 100 2.3-2.9 2.9=100 HB3 GLU 28 - HG3 LYS 31 far 0 80 0 - 6.7-12.7 HB2 GLU 28 - HG3 LYS 31 far 0 73 0 - 7.8-11.8 HB2 LEU 58 - HG2 LYS 119 far 0 95 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 5223 from cnoeabs.peaks (1.94, 1.46, 24.55 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 PRO 30 + HG3 LYS 31 OK 28 91 35 88 4.9-6.4 3.9/896=45, 6610/123=41...(9) HG LEU 58 - HG2 LYS 119 far 0 97 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 5224 from cnoeabs.peaks (1.46, 1.46, 24.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 119 + HG2 LYS 119 OK 100 100 - 100 HG3 LYS 31 + HG3 LYS 31 OK 91 91 - 100 Peak 5225 from cnoeabs.peaks (1.32, 1.46, 24.55 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 17 - HG2 LYS 119 far 0 98 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 5226 from cnoeabs.peaks (1.60, 1.46, 24.55 ppm; 2.91 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5254=35...(31) * HD2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5244=35...(31) HD2 LYS 31 + HG3 LYS 31 OK 59 59 100 99 2.2-3.0 3.0=96, 1.8/2450=33...(19) HD3 LYS 31 + HG3 LYS 31 OK 59 59 100 99 2.6-3.0 3.0=96, 1.8/2450=33...(19) HD3 LYS 32 - HG3 LYS 31 far 0 81 0 - 5.2-9.0 HG2 PRO 30 - HG3 LYS 31 far 0 76 0 - 5.6-7.8 HD2 LYS 32 - HG3 LYS 31 far 0 81 0 - 5.7-8.4 HB2 LEU 126 - HG2 LYS 119 far 0 99 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 5227 from cnoeabs.peaks (1.60, 1.46, 24.55 ppm; 2.91 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5254=35...(31) HD2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5244=35...(31) HD2 LYS 31 + HG3 LYS 31 OK 61 62 100 99 2.2-3.0 3.0=96, 1.8/2450=33...(19) HD3 LYS 31 + HG3 LYS 31 OK 61 62 100 99 2.6-3.0 3.0=96, 1.8/2450=33...(19) HD3 LYS 32 - HG3 LYS 31 far 0 83 0 - 5.2-9.0 HG2 PRO 30 - HG3 LYS 31 far 0 78 0 - 5.6-7.8 HD2 LYS 32 - HG3 LYS 31 far 0 83 0 - 5.7-8.4 HB2 LEU 126 - HG2 LYS 119 far 0 100 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 5228 from cnoeabs.peaks (2.86, 1.46, 24.55 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.0-4.2 3.9=100 HE3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5229 from cnoeabs.peaks (2.86, 1.46, 24.55 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.0-4.2 3.9=100 * HE3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5230 from cnoeabs.peaks (7.60, 1.32, 24.55 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-4.1 1386=100, 1385/1.8=92...(19) H SER 113 - HG3 LYS 119 far 0 87 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 5231 from cnoeabs.peaks (3.83, 1.32, 24.55 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.1 5195=96, 5194/1.8=74...(23) HA THR 116 + HG3 LYS 119 OK 93 100 95 97 3.5-5.2 6253/2.9=41...(18) HA3 GLY 104 - HG3 LYS 46 far 3 63 5 - 5.1-8.1 HA LEU 77 - HG2 LYS 46 far 0 89 0 - 6.5-8.1 HA3 GLY 104 - HG2 LYS 46 far 0 63 0 - 6.7-9.4 HA LEU 77 - HG3 LYS 46 far 0 89 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 5232 from cnoeabs.peaks (1.88, 1.32, 24.55 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLU 73 - HG2 LYS 46 far 0 56 0 - 6.7-11.3 HB3 GLU 73 - HG3 LYS 46 far 0 56 0 - 7.0-12.5 HB VAL 50 - HG2 LYS 46 far 0 90 0 - 7.7-11.5 HB VAL 50 - HG3 LYS 46 far 0 90 0 - 8.7-12.2 HB2 LEU 58 - HG3 LYS 119 far 0 95 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 5233 from cnoeabs.peaks (1.94, 1.32, 24.55 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 45 - HG3 LYS 46 far 0 51 0 - 7.4-9.4 HB ILE 80 - HG2 LYS 46 far 0 67 0 - 7.6-9.8 HG LEU 58 - HG3 LYS 119 far 0 97 0 - 7.8-12.9 HB ILE 80 - HG3 LYS 46 far 0 67 0 - 8.3-9.8 HG LEU 45 - HG2 LYS 46 far 0 51 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 5234 from cnoeabs.peaks (1.46, 1.32, 24.55 ppm; 2.60 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 46 + HG3 LYS 46 OK 85 90 100 94 2.2-3.0 2.9=69, 3.0/3004=15...(22) HD2 LYS 46 + HG2 LYS 46 OK 85 90 100 94 2.2-3.0 2.9=69, 3.0/3004=15...(22) HB3 LEU 101 - HG2 LYS 46 far 0 67 0 - 5.8-9.0 HB3 LEU 101 - HG3 LYS 46 far 0 67 0 - 5.9-7.8 HB3 LEU 45 - HG3 LYS 46 far 0 85 0 - 6.5-7.6 HB3 LEU 45 - HG2 LYS 46 far 0 85 0 - 6.9-8.0 HB3 LEU 58 - HG3 LYS 119 far 0 65 0 - 9.2-12.4 HB2 LEU 93 - HG3 LYS 119 far 0 100 0 - 9.2-11.7 HG LEU 91 - HG3 LYS 119 far 0 60 0 - 9.7-12.6 HB3 GLU 75 - HG2 LYS 46 far 0 85 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 5235 from cnoeabs.peaks (1.32, 1.32, 24.55 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HG3 LYS 119 OK 100 100 - 100 HG3 LYS 46 + HG3 LYS 46 OK 86 86 - 100 HG2 LYS 46 + HG2 LYS 46 OK 86 86 - 100 Peak 5236 from cnoeabs.peaks (1.60, 1.32, 24.55 ppm; 3.31 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 101 + HG3 LYS 46 OK 28 63 65 68 3.9-5.4 6860/3.9=34, ~6868=18...(10) HG LEU 101 - HG2 LYS 46 poor 16 63 25 - 4.1-6.2 Violated in 0 structures by 0.00 A. Peak 5237 from cnoeabs.peaks (1.60, 1.32, 24.55 ppm; 3.31 A): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 101 + HG3 LYS 46 OK 29 65 65 68 3.9-5.4 6860/3.9=34, ~6868=18...(10) HG LEU 101 - HG2 LYS 46 poor 16 65 25 - 4.1-6.2 Violated in 0 structures by 0.00 A. Peak 5238 from cnoeabs.peaks (2.86, 1.32, 24.55 ppm; 3.97 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-4.2 3.9=100 HE3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-4.1 3.9=100 HB3 PHE 107 - HG3 LYS 46 far 0 71 0 - 8.4-12.3 HB2 ASN 79 - HG2 LYS 46 far 0 69 0 - 8.5-10.6 HB2 ASN 79 - HG3 LYS 46 far 0 69 0 - 8.7-11.9 HB3 PHE 107 - HG2 LYS 46 far 0 71 0 - 9.8-13.1 HB2 ASN 99 - HG3 LYS 46 far 0 65 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 5239 from cnoeabs.peaks (2.86, 1.32, 24.55 ppm; 3.97 A): 2 out of 7 assignments used, quality = 1.00: * HE3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-4.1 3.9=100 HE2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-4.2 3.9=100 HB3 PHE 107 - HG3 LYS 46 far 0 73 0 - 8.4-12.3 HB2 ASN 79 - HG2 LYS 46 far 0 71 0 - 8.5-10.6 HB2 ASN 79 - HG3 LYS 46 far 0 71 0 - 8.7-11.9 HB3 PHE 107 - HG2 LYS 46 far 0 73 0 - 9.8-13.1 HB2 ASN 99 - HG3 LYS 46 far 0 67 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 5240 from cnoeabs.peaks (7.60, 1.60, 28.93 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 119 + HD2 LYS 119 OK 100 100 100 100 3.0-5.1 1385/3.0=82, 1383/3.7=77...(25) H LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.8-5.3 1385/3.0=82, 1383/3.7=77...(25) H SER 113 - HD3 LYS 119 far 0 87 0 - 8.0-11.5 H SER 113 - HD2 LYS 119 far 0 87 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 5241 from cnoeabs.peaks (3.83, 1.60, 28.93 ppm; 3.72 A): 4 out of 19 assignments used, quality = 1.00: * HA LYS 119 + HD2 LYS 119 OK 100 100 100 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(30) HA LYS 119 + HD3 LYS 119 OK 100 100 100 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(30) HA THR 116 + HD2 LYS 119 OK 98 100 100 98 2.0-4.8 6253/3.7=36, 7982/3.0=30...(21) HA THR 116 + HD3 LYS 119 OK 97 100 100 98 2.0-4.8 6253/3.7=36, 7982/3.0=30...(21) HA THR 33 - HD3 LYS 32 far 8 54 15 - 4.3-8.1 HB THR 33 - HD3 LYS 32 far 8 51 15 - 5.0-8.2 HA THR 33 - HD2 LYS 32 far 3 54 5 - 4.4-8.1 HB THR 33 - HD2 LYS 32 far 3 51 5 - 4.9-8.1 HB2 SER 35 - HD3 LYS 32 far 0 63 0 - 5.9-12.3 HB2 SER 35 - HD2 LYS 32 far 0 63 0 - 7.2-12.3 HA GLU 15 - HD3 LYS 32 far 0 78 0 - 8.1-16.1 HA GLU 15 - HD2 LYS 32 far 0 78 0 - 8.5-15.9 HB2 SER 29 - HD2 LYS 32 far 0 70 0 - 8.6-13.5 HA THR 19 - HD2 LYS 32 far 0 88 0 - 8.7-15.3 HA THR 19 - HD3 LYS 32 far 0 88 0 - 9.2-15.9 HA3 GLY 39 - HD2 LYS 32 far 0 59 0 - 9.3-17.4 HB3 SER 29 - HD2 LYS 32 far 0 72 0 - 9.4-14.5 HB2 SER 29 - HD3 LYS 32 far 0 70 0 - 9.5-13.7 HA3 GLY 39 - HD3 LYS 32 far 0 59 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 5242 from cnoeabs.peaks (1.88, 1.60, 28.93 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.7 3.7=100 HB2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.1-3.8 3.7=100 HB3 LYS 31 - HD3 LYS 32 far 14 93 15 - 3.9-8.2 HB3 LYS 31 - HD2 LYS 32 poor 13 93 35 38 3.9-8.2 121/5.9=23, 1.8/2411=4...(6) HB2 GLU 28 - HD2 LYS 32 far 0 74 0 - 9.3-14.4 HB3 GLU 28 - HD2 LYS 32 far 0 82 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 5243 from cnoeabs.peaks (1.94, 1.60, 28.93 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-4.0 3.7=100 HB3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-4.0 3.7=100 HB3 PRO 30 - HD3 LYS 32 poor 19 93 20 - 3.0-8.3 HB3 PRO 30 - HD2 LYS 32 poor 11 93 25 48 2.0-7.5 6610/5.9=27, 8456/2.9=20...(4) HG LEU 58 - HD3 LYS 119 far 0 97 0 - 9.2-14.7 HB3 GLU 94 - HD3 LYS 119 far 0 97 0 - 9.4-13.3 HB3 GLU 94 - HD2 LYS 119 far 0 97 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 5244 from cnoeabs.peaks (1.46, 1.60, 28.93 ppm; 2.75 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 119 + HD3 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(33) * HG2 LYS 119 + HD2 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(33) HG3 LYS 31 - HD3 LYS 32 far 0 93 0 - 5.2-9.0 HG3 LYS 31 - HD2 LYS 32 far 0 93 0 - 5.7-8.4 HB2 LEU 93 - HD3 LYS 119 far 0 100 0 - 7.2-11.2 HB2 LEU 93 - HD2 LYS 119 far 0 100 0 - 7.4-11.6 HG LEU 91 - HD3 LYS 119 far 0 60 0 - 8.3-13.3 HG LEU 91 - HD2 LYS 119 far 0 60 0 - 9.3-13.5 QB ALA 14 - HD3 LYS 32 far 0 92 0 - 9.4-16.1 QB ALA 14 - HD2 LYS 32 far 0 92 0 - 9.5-15.7 QB ALA 14 - HD3 LYS 119 far 0 100 0 - 9.8-12.7 QB ALA 14 - HD2 LYS 119 far 0 100 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 5245 from cnoeabs.peaks (1.32, 1.60, 28.93 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 17 - HD3 LYS 119 far 0 98 0 - 7.5-10.5 QG2 THR 17 - HD2 LYS 119 far 0 98 0 - 7.7-10.9 QB ALA 43 - HD2 LYS 32 far 0 83 0 - 8.4-15.5 QB ALA 43 - HD3 LYS 32 far 0 83 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 5246 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 83 83 - 100 HD3 LYS 32 + HD3 LYS 32 OK 83 83 - 100 Peak 5247 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 85 85 - 100 HD3 LYS 32 + HD3 LYS 32 OK 85 85 - 100 Reference assignment not found: HD3 LYS 119 - HD2 LYS 119 Peak 5248 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 36 - HD3 LYS 32 far 0 68 0 - 7.4-14.9 HB2 ASP 36 - HD2 LYS 32 far 0 68 0 - 7.6-15.1 Violated in 0 structures by 0.00 A. Peak 5249 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 36 - HD3 LYS 32 far 0 70 0 - 7.4-14.9 HB2 ASP 36 - HD2 LYS 32 far 0 70 0 - 7.6-15.1 Violated in 0 structures by 0.00 A. Peak 5251 from cnoeabs.peaks (3.83, 1.60, 28.93 ppm; 3.72 A): 4 out of 19 assignments used, quality = 1.00: * HA LYS 119 + HD3 LYS 119 OK 100 100 100 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(30) HA LYS 119 + HD2 LYS 119 OK 100 100 100 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(30) HA THR 116 + HD2 LYS 119 OK 97 100 100 98 2.0-4.8 6253/3.7=36, 7982/3.0=30...(21) HA THR 116 + HD3 LYS 119 OK 97 100 100 98 2.0-4.8 6253/3.7=36, 7982/3.0=30...(21) HA THR 33 - HD3 LYS 32 far 8 55 15 - 4.3-8.1 HB THR 33 - HD3 LYS 32 far 8 52 15 - 5.0-8.2 HA THR 33 - HD2 LYS 32 far 3 55 5 - 4.4-8.1 HB THR 33 - HD2 LYS 32 far 3 52 5 - 4.9-8.1 HB2 SER 35 - HD3 LYS 32 far 0 65 0 - 5.9-12.3 HB2 SER 35 - HD2 LYS 32 far 0 65 0 - 7.2-12.3 HA GLU 15 - HD3 LYS 32 far 0 80 0 - 8.1-16.1 HA GLU 15 - HD2 LYS 32 far 0 80 0 - 8.5-15.9 HB2 SER 29 - HD2 LYS 32 far 0 72 0 - 8.6-13.5 HA THR 19 - HD2 LYS 32 far 0 90 0 - 8.7-15.3 HA THR 19 - HD3 LYS 32 far 0 90 0 - 9.2-15.9 HA3 GLY 39 - HD2 LYS 32 far 0 60 0 - 9.3-17.4 HB3 SER 29 - HD2 LYS 32 far 0 74 0 - 9.4-14.5 HB2 SER 29 - HD3 LYS 32 far 0 72 0 - 9.5-13.7 HA3 GLY 39 - HD3 LYS 32 far 0 60 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 5252 from cnoeabs.peaks (1.88, 1.60, 28.93 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.1-3.8 3.7=100 HB2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.7 3.7=100 HB3 LYS 31 - HD3 LYS 32 far 14 95 15 - 3.9-8.2 HB3 LYS 31 - HD2 LYS 32 poor 13 95 35 39 3.9-8.2 121/5.9=23, 1.8/2412=5...(6) HB2 GLU 28 - HD2 LYS 32 far 0 76 0 - 9.3-14.4 HB3 GLU 28 - HD2 LYS 32 far 0 83 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 5253 from cnoeabs.peaks (1.94, 1.60, 28.93 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-4.0 3.7=100 HB3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-4.0 3.7=100 HB3 PRO 30 - HD3 LYS 32 poor 19 94 20 - 3.0-8.3 HB3 PRO 30 - HD2 LYS 32 poor 11 94 25 48 2.0-7.5 6610/5.9=27, 8456/2.9=20...(4) HG LEU 58 - HD3 LYS 119 far 0 97 0 - 9.2-14.7 HB3 GLU 94 - HD3 LYS 119 far 0 97 0 - 9.4-13.3 HB3 GLU 94 - HD2 LYS 119 far 0 97 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 5254 from cnoeabs.peaks (1.46, 1.60, 28.93 ppm; 2.75 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 119 + HD2 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(33) * HG2 LYS 119 + HD3 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(32) HG3 LYS 31 - HD3 LYS 32 far 0 94 0 - 5.2-9.0 HG3 LYS 31 - HD2 LYS 32 far 0 94 0 - 5.7-8.4 HB2 LEU 93 - HD3 LYS 119 far 0 100 0 - 7.2-11.2 HB2 LEU 93 - HD2 LYS 119 far 0 100 0 - 7.4-11.6 HG LEU 91 - HD3 LYS 119 far 0 60 0 - 8.3-13.3 HG LEU 91 - HD2 LYS 119 far 0 60 0 - 9.3-13.5 QB ALA 14 - HD3 LYS 32 far 0 93 0 - 9.4-16.1 QB ALA 14 - HD2 LYS 32 far 0 93 0 - 9.5-15.7 QB ALA 14 - HD3 LYS 119 far 0 100 0 - 9.8-12.7 QB ALA 14 - HD2 LYS 119 far 0 100 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 5255 from cnoeabs.peaks (1.32, 1.60, 28.93 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 17 - HD3 LYS 119 far 0 98 0 - 7.5-10.5 QG2 THR 17 - HD2 LYS 119 far 0 98 0 - 7.7-10.9 QB ALA 43 - HD2 LYS 32 far 0 85 0 - 8.4-15.5 QB ALA 43 - HD3 LYS 32 far 0 85 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 5256 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 85 85 - 100 HD3 LYS 32 + HD3 LYS 32 OK 85 85 - 100 Reference assignment not found: HD2 LYS 119 - HD3 LYS 119 Peak 5257 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 86 86 - 100 HD3 LYS 32 + HD3 LYS 32 OK 86 86 - 100 Peak 5258 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 36 - HD3 LYS 32 far 0 69 0 - 7.4-14.9 HB2 ASP 36 - HD2 LYS 32 far 0 69 0 - 7.6-15.1 Violated in 0 structures by 0.00 A. Peak 5259 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 36 - HD3 LYS 32 far 0 72 0 - 7.4-14.9 HB2 ASP 36 - HD2 LYS 32 far 0 72 0 - 7.6-15.1 Violated in 0 structures by 0.00 A. Peak 5261 from cnoeabs.peaks (3.83, 2.86, 41.91 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: HA THR 116 + HE3 LYS 119 OK 97 100 100 97 2.0-4.3 7982/3.9=31, 6253/4.9=31...(17) HA THR 116 + HE2 LYS 119 OK 97 100 100 97 2.5-3.9 7982/3.9=31, 6253/4.9=31...(17) HA LYS 119 + HE3 LYS 119 OK 95 100 95 100 4.5-5.6 5194/3.9=54, 5195/3.9=53...(25) * HA LYS 119 + HE2 LYS 119 OK 60 100 60 100 4.4-5.9 5194/3.9=54, 5195/3.9=53...(25) Violated in 0 structures by 0.00 A. Peak 5262 from cnoeabs.peaks (1.88, 2.86, 41.91 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.5-4.0 4.9=74, 1.8/5263=42...(36) HB2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.5-4.1 4.9=74, 1.8/5263=42...(36) Violated in 0 structures by 0.00 A. Peak 5263 from cnoeabs.peaks (1.94, 2.86, 41.91 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.2-4.3 4.9=59, 2.9/5264=37...(34) HB3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.1-3.9 4.9=59, 2.9/5264=37...(34) HB3 GLU 94 - HE3 LYS 119 far 0 97 0 - 8.2-12.2 HB3 GLU 94 - HE2 LYS 119 far 0 97 0 - 9.2-12.2 HG LEU 58 - HE2 LYS 119 far 0 97 0 - 9.7-14.5 HG LEU 58 - HE3 LYS 119 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 5264 from cnoeabs.peaks (1.46, 2.86, 41.91 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.0-4.2 3.9=65, 1.8/5265=35...(30) HG2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.9-4.0 3.9=65, 1.8/5265=35...(30) HB2 LEU 93 - HE3 LYS 119 far 0 100 0 - 6.7-10.3 HB2 LEU 93 - HE2 LYS 119 far 0 100 0 - 7.7-10.7 HG LEU 91 - HE2 LYS 119 far 0 60 0 - 8.4-13.1 HG LEU 91 - HE3 LYS 119 far 0 60 0 - 9.1-13.0 QB ALA 14 - HE2 LYS 119 far 0 100 0 - 9.4-13.1 Violated in 6 structures by 0.02 A. Peak 5265 from cnoeabs.peaks (1.32, 2.86, 41.91 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.4-4.2 3.9=67, 1.8/5264=36...(34) HG3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.2-4.1 3.9=67, 1.8/5264=36...(34) QG2 THR 17 - HE2 LYS 119 far 0 98 0 - 7.6-10.5 QG2 THR 17 - HE3 LYS 119 far 0 98 0 - 8.4-11.0 Violated in 2 structures by 0.00 A. Peak 5266 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5264=18...(22) * HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5264=18...(22) Violated in 0 structures by 0.00 A. Peak 5267 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5264=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5264=18...(22) * HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) Violated in 0 structures by 0.00 A. Peak 5268 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 Peak 5269 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Reference assignment not found: HE3 LYS 119 - HE2 LYS 119 Peak 5270 from cnoeabs.peaks (7.60, 2.86, 41.91 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 119 + HE3 LYS 119 OK 100 100 100 100 3.6-6.0 1385/3.9=76, 1386/3.9=71...(20) H LYS 119 + HE2 LYS 119 OK 100 100 100 100 3.4-6.0 1385/3.9=76, 1386/3.9=71...(20) H SER 113 - HE3 LYS 119 far 0 87 0 - 8.3-10.9 H SER 113 - HE2 LYS 119 far 0 87 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 5271 from cnoeabs.peaks (3.83, 2.86, 41.91 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: HA THR 116 + HE3 LYS 119 OK 97 100 100 97 2.0-4.3 7982/3.9=31, 6253/4.9=31...(17) HA THR 116 + HE2 LYS 119 OK 97 100 100 97 2.5-3.9 7982/3.9=31, 6253/4.9=31...(17) * HA LYS 119 + HE3 LYS 119 OK 95 100 95 100 4.5-5.6 5194/3.9=54, 5195/3.9=53...(25) HA LYS 119 + HE2 LYS 119 OK 60 100 60 100 4.4-5.9 5194/3.9=54, 5195/3.9=53...(25) Violated in 0 structures by 0.00 A. Peak 5272 from cnoeabs.peaks (1.88, 2.86, 41.91 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.5-4.1 4.9=74, 1.8/5273=42...(36) HB2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.5-4.0 4.9=74, 1.8/5273=42...(36) Violated in 0 structures by 0.00 A. Peak 5273 from cnoeabs.peaks (1.94, 2.86, 41.91 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.1-3.9 4.9=59, 2.9/5274=37...(34) HB3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.2-4.3 4.9=59, 2.9/5274=37...(34) HB3 GLU 94 - HE3 LYS 119 far 0 97 0 - 8.2-12.2 HB3 GLU 94 - HE2 LYS 119 far 0 97 0 - 9.2-12.2 HG LEU 58 - HE2 LYS 119 far 0 97 0 - 9.7-14.5 HG LEU 58 - HE3 LYS 119 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 5274 from cnoeabs.peaks (1.46, 2.86, 41.91 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.0-4.2 3.9=65, 1.8/5275=35...(30) * HG2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.9-4.0 3.9=65, 1.8/5275=35...(30) HB2 LEU 93 - HE3 LYS 119 far 0 100 0 - 6.7-10.3 HB2 LEU 93 - HE2 LYS 119 far 0 100 0 - 7.7-10.7 HG LEU 91 - HE2 LYS 119 far 0 60 0 - 8.4-13.1 HG LEU 91 - HE3 LYS 119 far 0 60 0 - 9.1-13.0 QB ALA 14 - HE2 LYS 119 far 0 100 0 - 9.4-13.1 Violated in 6 structures by 0.02 A. Peak 5275 from cnoeabs.peaks (1.32, 2.86, 41.91 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.2-4.1 3.9=67, 1.8/5274=36...(34) HG3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.4-4.2 3.9=67, 1.8/5274=36...(34) QG2 THR 17 - HE2 LYS 119 far 0 98 0 - 7.6-10.5 QG2 THR 17 - HE3 LYS 119 far 0 98 0 - 8.4-11.0 Violated in 2 structures by 0.00 A. Peak 5276 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5274=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5274=18...(22) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) Violated in 0 structures by 0.00 A. Peak 5277 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5274=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) * HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.2-3.0 3.0=86, 3.0/5274=18...(22) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) Violated in 0 structures by 0.00 A. Peak 5278 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Reference assignment not found: HE2 LYS 119 - HE3 LYS 119 Peak 5279 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Peak 5280 from cnoeabs.peaks (8.65, 4.08, 64.53 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA VAL 120 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 117 - HA VAL 120 far 0 97 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 5281 from cnoeabs.peaks (4.08, 4.08, 64.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + HA VAL 120 OK 100 100 - 100 Peak 5282 from cnoeabs.peaks (2.30, 4.08, 64.53 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 120 + HA VAL 120 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 CYS 87 - HA VAL 120 far 0 60 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 5283 from cnoeabs.peaks (1.03, 4.08, 64.53 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + HA VAL 120 OK 100 100 100 100 2.4-2.4 5291=100, 2.1/5296=63...(14) QD1 LEU 58 - HA VAL 120 far 0 60 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 5284 from cnoeabs.peaks (1.12, 4.08, 64.53 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + HA VAL 120 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 117 - HA VAL 120 far 0 96 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 5285 from cnoeabs.peaks (8.65, 2.30, 31.75 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 120 + HB VAL 120 OK 100 100 100 100 3.6-3.6 1393=100, 1395/2.1=75...(13) H LEU 59 - HB3 PRO 60 far 5 50 10 - 4.9-6.3 H LEU 117 - HB VAL 120 far 0 97 0 - 6.8-7.4 H LEU 59 - HB VAL 120 far 0 90 0 - 8.8-11.5 Violated in 20 structures by 0.16 A. Peak 5286 from cnoeabs.peaks (4.08, 2.30, 31.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 120 + HB VAL 120 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 55 - HB3 PRO 60 far 0 35 0 - 7.6-9.6 HA LEU 55 - HB VAL 120 far 0 68 0 - 9.2-11.1 HA LEU 24 - HB3 PRO 60 far 0 52 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 5287 from cnoeabs.peaks (2.30, 2.30, 31.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 120 + HB VAL 120 OK 100 100 - 100 HB3 PRO 60 + HB3 PRO 60 OK 41 41 - 100 Peak 5288 from cnoeabs.peaks (1.03, 2.30, 31.75 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 120 + HB VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 58 - HB VAL 120 far 0 60 0 - 6.0-8.9 QD1 LEU 58 - HB3 PRO 60 far 0 30 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 5289 from cnoeabs.peaks (1.12, 2.30, 31.75 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 120 + HB VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 117 - HB VAL 120 far 0 96 0 - 6.1-8.2 QG2 THR 62 - HB3 PRO 60 far 0 52 0 - 7.2-8.0 QG2 THR 62 - HB VAL 120 far 0 93 0 - 9.2-11.0 QD2 LEU 117 - HB3 PRO 60 far 0 55 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 5290 from cnoeabs.peaks (8.65, 1.03, 21.06 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + QG1 VAL 120 OK 100 100 100 100 1.9-2.2 1394=97, 1395/2.1=67...(24) H LEU 117 + QG1 VAL 120 OK 33 97 35 96 4.3-4.9 3.6/8061=41, 595/8048=34...(19) H LEU 59 - QG1 VAL 120 far 0 90 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 5291 from cnoeabs.peaks (4.08, 1.03, 21.06 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.4-2.4 5283=93, 5296/2.1=60...(14) HA SER 112 - QG1 VAL 120 far 0 73 0 - 7.8-9.2 HA LEU 55 - QG1 VAL 120 far 0 68 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 5292 from cnoeabs.peaks (2.30, 1.03, 21.06 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 CYS 87 - QG1 VAL 120 far 0 60 0 - 4.6-6.4 HG3 GLU 94 - QG1 VAL 120 far 0 60 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 5293 from cnoeabs.peaks (1.03, 1.03, 21.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 120 + QG1 VAL 120 OK 100 100 - 100 Peak 5294 from cnoeabs.peaks (1.12, 1.03, 21.06 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 117 - QG1 VAL 120 far 0 96 0 - 4.5-6.6 QG2 THR 62 - QG1 VAL 120 far 0 93 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 5295 from cnoeabs.peaks (8.65, 1.12, 21.17 ppm; 2.91 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + QG2 VAL 120 OK 100 100 100 100 2.0-2.4 1395=86, 1394/2.1=53...(24) H LEU 117 + QG2 VAL 120 OK 83 97 90 95 3.8-4.5 3.0/8060=42, 595/8054=28...(22) H LEU 59 - QG2 VAL 120 far 0 90 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 5296 from cnoeabs.peaks (4.08, 1.12, 21.17 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + QG2 VAL 120 OK 100 100 100 100 3.2-3.2 3.2=88, 5291/2.1=64...(16) HA LEU 55 - QG2 VAL 120 far 0 68 0 - 6.1-7.6 HA SER 112 - QG2 VAL 120 far 0 73 0 - 8.4-9.9 Violated in 20 structures by 0.12 A. Peak 5297 from cnoeabs.peaks (2.30, 1.12, 21.17 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 120 + QG2 VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 CYS 87 - QG2 VAL 120 poor 15 60 25 - 4.1-5.0 HG3 GLU 94 - QG2 VAL 120 far 0 60 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 5298 from cnoeabs.peaks (1.03, 1.12, 21.17 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + QG2 VAL 120 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 58 - QG2 VAL 120 far 6 60 10 - 3.5-6.1 Violated in 0 structures by 0.00 A. Peak 5299 from cnoeabs.peaks (1.12, 1.12, 21.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 120 + QG2 VAL 120 OK 100 100 - 100 Peak 5300 from cnoeabs.peaks (7.69, 4.41, 62.70 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H THR 121 + HA THR 121 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 111 - HA SER 113 far 0 42 0 - 6.8-7.2 H THR 121 - HA SER 113 far 0 45 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 5301 from cnoeabs.peaks (4.41, 4.41, 62.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 121 + HA THR 121 OK 100 100 - 100 HA SER 113 + HA SER 113 OK 21 21 - 100 Peak 5302 from cnoeabs.peaks (4.56, 4.41, 62.70 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 121 + HA THR 121 OK 100 100 100 100 2.3-2.5 3.0=100 HA THR 95 - HA SER 113 poor 16 40 40 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 5303 from cnoeabs.peaks (1.38, 4.41, 62.70 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * QG2 THR 121 + HA THR 121 OK 100 100 100 100 2.3-2.7 5309=100, 5308/3.0=43...(17) HG LEU 59 - HA THR 121 far 7 71 10 - 4.2-7.1 HB3 LEU 93 - HA SER 113 far 0 44 0 - 4.9-7.1 HB3 LEU 59 - HA THR 121 far 0 60 0 - 6.8-9.9 HB2 LEU 111 - HA SER 113 far 0 39 0 - 7.1-7.5 QG2 THR 121 - HA SER 113 far 0 45 0 - 7.6-8.9 HB3 LEU 93 - HA THR 121 far 0 99 0 - 7.7-11.2 HB VAL 110 - HA SER 113 far 0 35 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 5304 from cnoeabs.peaks (7.69, 4.56, 69.65 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HB THR 121 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 5305 from cnoeabs.peaks (4.41, 4.56, 69.65 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 121 + HB THR 121 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 5306 from cnoeabs.peaks (4.56, 4.56, 69.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + HB THR 121 OK 100 100 - 100 Peak 5307 from cnoeabs.peaks (1.38, 4.56, 69.65 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 121 + HB THR 121 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 59 - HB THR 121 poor 12 71 35 49 3.6-6.2 3413/2.1=9, ~3421=7...(13) HB3 LEU 59 - HB THR 121 far 0 60 0 - 6.2-9.2 HB3 LEU 93 - HB THR 121 far 0 99 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 5308 from cnoeabs.peaks (7.69, 1.38, 22.16 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG2 THR 121 OK 100 100 100 100 1.7-2.4 1399=96, 624/627=63...(14) Violated in 0 structures by 0.00 A. Peak 5309 from cnoeabs.peaks (4.41, 1.38, 22.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 121 + QG2 THR 121 OK 100 100 100 100 2.3-2.7 5303=97, 3.0/5308=42...(17) HA SER 113 - QG2 THR 121 far 0 60 0 - 7.6-8.9 HA LEU 93 - QG2 THR 121 far 0 60 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 5310 from cnoeabs.peaks (4.56, 1.38, 22.16 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 121 + QG2 THR 121 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 95 - QG2 THR 121 far 0 96 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 5311 from cnoeabs.peaks (1.38, 1.38, 22.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 121 + QG2 THR 121 OK 100 100 - 100 Peak 5312 from cnoeabs.peaks (7.65, 4.27, 53.98 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + HA ALA 122 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5313 from cnoeabs.peaks (4.27, 4.27, 53.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 122 + HA ALA 122 OK 100 100 - 100 Peak 5314 from cnoeabs.peaks (1.41, 4.27, 53.98 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 122 + HA ALA 122 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 59 - HA ALA 122 far 0 97 0 - 7.6-11.0 HB3 LEU 91 - HA ALA 89 far 0 27 0 - 8.0-8.4 HG LEU 59 - HA ALA 89 far 0 30 0 - 8.4-11.6 HB3 LEU 91 - HA ALA 122 far 0 90 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5317 from cnoeabs.peaks (7.65, 1.41, 18.59 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + QB ALA 122 OK 100 100 100 100 2.0-2.2 1402=100, 1525/630=33...(7) H GLU 56 - QB ALA 89 far 0 29 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5318 from cnoeabs.peaks (4.27, 1.41, 18.59 ppm; 2.70 A): 2 out of 10 assignments used, quality = 1.00: * HA ALA 122 + QB ALA 122 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 89 + QB ALA 89 OK 31 31 100 100 2.1-2.1 2.1=100 HA3 GLY 48 - QB ALA 98 far 0 36 0 - 5.8-7.5 HB2 SER 78 - QB ALA 98 far 0 28 0 - 6.8-7.9 HA LEU 58 - QB ALA 122 far 0 87 0 - 7.2-10.3 HA GLN 103 - QB ALA 98 far 0 57 0 - 7.5-8.2 HA GLU 94 - QB ALA 89 far 0 63 0 - 8.2-9.5 HA GLU 64 - QB ALA 89 far 0 56 0 - 8.3-10.0 HB3 SER 113 - QB ALA 98 far 0 30 0 - 8.9-10.3 HA LEU 114 - QB ALA 122 far 0 73 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5319 from cnoeabs.peaks (1.41, 1.41, 18.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 122 + QB ALA 122 OK 100 100 - 100 QB ALA 98 + QB ALA 98 OK 54 54 - 100 QB ALA 89 + QB ALA 89 OK 34 34 - 100 Peak 5322 from cnoeabs.peaks (8.16, 4.63, 54.44 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA ASP 123 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5323 from cnoeabs.peaks (4.63, 4.63, 54.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HA ASP 123 OK 100 100 - 100 Peak 5324 from cnoeabs.peaks (2.75, 4.63, 54.44 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HA ASP 123 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5325 from cnoeabs.peaks (2.66, 4.63, 54.44 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HA ASP 123 OK 100 100 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5326 from cnoeabs.peaks (8.16, 2.75, 40.70 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HB2 ASP 123 OK 100 100 100 100 2.1-3.1 1407=100, 1408/1.8=80...(5) Violated in 0 structures by 0.00 A. Peak 5327 from cnoeabs.peaks (4.63, 2.75, 40.70 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HB2 ASP 123 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5328 from cnoeabs.peaks (2.75, 2.75, 40.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HB2 ASP 123 OK 100 100 - 100 Peak 5329 from cnoeabs.peaks (2.66, 2.75, 40.70 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HB2 ASP 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5330 from cnoeabs.peaks (8.16, 2.66, 40.70 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HB3 ASP 123 OK 100 100 100 100 2.1-3.3 1408=100, 1407/1.8=73...(6) Violated in 0 structures by 0.00 A. Peak 5331 from cnoeabs.peaks (4.63, 2.66, 40.70 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HB3 ASP 123 OK 100 100 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5332 from cnoeabs.peaks (2.75, 2.66, 40.70 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HB3 ASP 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5333 from cnoeabs.peaks (2.66, 2.66, 40.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HB3 ASP 123 OK 100 100 - 100 Peak 5334 from cnoeabs.peaks (7.78, 4.14, 62.07 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 124 + HA ILE 124 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 48 - HA SER 78 far 0 55 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 5335 from cnoeabs.peaks (4.14, 4.14, 62.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 124 + HA ILE 124 OK 100 100 - 100 HA SER 78 + HA SER 78 OK 34 34 - 100 Peak 5336 from cnoeabs.peaks (1.98, 4.14, 62.07 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + HA ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 60 - HA ILE 124 far 0 97 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 5337 from cnoeabs.peaks (0.96, 4.14, 62.07 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 124 + HA ILE 124 OK 100 100 100 100 2.4-2.4 5349=92, 1412/3.0=41...(16) HG3 LYS 65 - HA SER 78 far 0 40 0 - 5.3-9.8 HG2 LYS 65 - HA SER 78 far 0 40 0 - 5.8-10.7 QD1 ILE 63 - HA SER 78 far 0 49 0 - 7.2-8.6 QD1 LEU 55 - HA SER 78 far 0 40 0 - 9.1-12.7 QD1 LEU 55 - HA ILE 124 far 0 76 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 5338 from cnoeabs.peaks (1.55, 4.14, 62.07 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 124 + HA ILE 124 OK 100 100 100 100 3.1-3.2 1.8/5339=81, 5356=77...(17) HG2 ARG 81 - HA SER 78 poor 8 32 25 - 4.2-6.4 HG3 ARG 81 - HA SER 78 far 0 32 0 - 5.2-6.3 HB3 LYS 65 - HA SER 78 far 0 59 0 - 5.6-10.5 HB2 LYS 65 - HA SER 78 far 0 59 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 5339 from cnoeabs.peaks (1.24, 4.14, 62.07 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 124 + HA ILE 124 OK 100 100 100 100 2.5-2.5 5363=80, 1.8/5338=62...(16) QD1 ILE 80 - HA SER 78 far 0 30 0 - 5.7-6.2 QG2 ILE 80 - HA SER 78 far 0 32 0 - 6.1-6.6 HG LEU 77 - HA SER 78 far 0 61 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 5340 from cnoeabs.peaks (0.89, 4.14, 62.07 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 124 + HA ILE 124 OK 100 100 100 100 3.8-3.8 5370=91, 2.1/5339=81...(15) QD1 LEU 126 - HA ILE 124 poor 19 81 40 59 4.3-7.9 1415/3.0=15, 5347/3.0=15...(9) QD2 LEU 126 - HA ILE 124 far 14 92 15 - 4.5-7.5 HG13 ILE 80 - HA SER 78 far 2 48 5 - 5.2-7.7 QD2 LEU 59 - HA ILE 124 far 0 100 0 - 5.9-9.0 QD1 LEU 117 - HA ILE 124 far 0 78 0 - 8.7-10.3 QG1 VAL 49 - HA SER 78 far 0 61 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 5341 from cnoeabs.peaks (7.78, 1.98, 38.44 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB ILE 124 OK 100 100 100 100 2.5-2.6 1411=100, 1412/2.1=58...(18) Violated in 0 structures by 0.00 A. Peak 5342 from cnoeabs.peaks (4.14, 1.98, 38.44 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 124 + HB ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 57 - HB ILE 124 far 0 65 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 5343 from cnoeabs.peaks (1.98, 1.98, 38.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + HB ILE 124 OK 100 100 - 100 Peak 5344 from cnoeabs.peaks (0.96, 1.98, 38.44 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + HB ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 - HB ILE 124 far 0 76 0 - 7.8-12.9 Violated in 0 structures by 0.00 A. Peak 5345 from cnoeabs.peaks (1.55, 1.98, 38.44 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + HB ILE 124 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 5346 from cnoeabs.peaks (1.24, 1.98, 38.44 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + HB ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5347 from cnoeabs.peaks (0.89, 1.98, 38.44 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + HB ILE 124 OK 100 100 100 100 2.4-2.5 3.2=100 QD1 LEU 126 + HB ILE 124 OK 41 81 80 63 2.1-6.5 4.7/8128=22...(12) QD2 LEU 126 + HB ILE 124 OK 39 92 80 53 2.2-7.4 4.7/8128=22, 643/639=8...(11) QD2 LEU 59 - HB ILE 124 poor 8 100 25 30 3.9-7.8 5354/2.1=5, 5368/3.0=5...(9) QD1 LEU 117 - HB ILE 124 far 0 78 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 5348 from cnoeabs.peaks (7.78, 0.96, 17.23 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + QG2 ILE 124 OK 100 100 100 100 3.8-3.8 1412=100, 1411/2.1=81...(18) Violated in 20 structures by 0.24 A. Peak 5349 from cnoeabs.peaks (4.14, 0.96, 17.23 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.4-2.4 5337=100, 3.0/1412=44...(16) HA ARG 57 - QG2 ILE 124 far 0 65 0 - 8.2-12.2 HA GLU 56 - QG2 ILE 124 far 0 63 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 5350 from cnoeabs.peaks (1.98, 0.96, 17.23 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 60 - QG2 ILE 124 far 0 97 0 - 5.6-10.2 Violated in 0 structures by 0.00 A. Peak 5351 from cnoeabs.peaks (0.96, 0.96, 17.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 124 + QG2 ILE 124 OK 100 100 - 100 Peak 5352 from cnoeabs.peaks (1.55, 0.96, 17.23 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + QG2 ILE 124 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 ARG 57 - QG2 ILE 124 far 0 63 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 5353 from cnoeabs.peaks (1.24, 0.96, 17.23 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 5354 from cnoeabs.peaks (0.89, 0.96, 17.23 ppm; 5.09 A): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + QG2 ILE 124 OK 100 100 100 100 1.9-2.0 3.2=100 QD1 LEU 126 + QG2 ILE 124 OK 68 81 100 84 1.9-5.9 5347/2.1=22...(12) QD2 LEU 126 + QG2 ILE 124 OK 66 92 95 75 2.3-6.7 5347/2.1=21, 643/640=19...(10) QD2 LEU 59 + QG2 ILE 124 OK 55 100 100 55 3.0-6.2 ~3416=12, 2.1/8115=12...(10) QD1 LEU 117 - QG2 ILE 124 far 0 78 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 5355 from cnoeabs.peaks (7.78, 1.55, 27.37 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HG12 ILE 124 OK 100 100 100 100 2.1-2.2 1413=100, 1414/1.8=74...(18) Violated in 0 structures by 0.00 A. Peak 5356 from cnoeabs.peaks (4.14, 1.55, 27.37 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 124 + HG12 ILE 124 OK 100 100 100 100 3.1-3.2 5338=99, 5339/1.8=80...(17) HA ARG 57 + HG2 ARG 57 OK 29 29 100 100 2.5-3.8 3.6=99, 3296/1.8=41...(20) HA3 GLY 25 - HG2 ARG 57 far 1 29 5 - 4.2-7.9 HA GLU 56 - HG2 ARG 57 far 0 28 0 - 5.3-7.8 HA PHE 83 - HG2 ARG 57 far 0 53 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 5357 from cnoeabs.peaks (1.98, 1.55, 27.37 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 124 + HG12 ILE 124 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 55 - HG2 ARG 57 far 0 42 0 - 6.0-9.2 HG2 PRO 60 - HG2 ARG 57 far 0 51 0 - 8.7-10.2 HG2 PRO 60 - HG12 ILE 124 far 0 97 0 - 9.3-13.2 HG LEU 45 - HG2 ARG 57 far 0 50 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 5358 from cnoeabs.peaks (0.96, 1.55, 27.37 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 124 + HG12 ILE 124 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 55 - HG2 ARG 57 far 0 35 0 - 6.8-9.7 QD1 ILE 63 - HG2 ARG 57 far 0 43 0 - 6.9-10.2 QD1 LEU 55 - HG12 ILE 124 far 0 76 0 - 7.1-11.9 QD1 LEU 41 - HG2 ARG 57 far 0 31 0 - 9.0-14.3 QG2 ILE 124 - HG2 ARG 57 far 0 55 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 5359 from cnoeabs.peaks (1.55, 1.55, 27.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + HG12 ILE 124 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 28 28 - 100 Peak 5360 from cnoeabs.peaks (1.24, 1.55, 27.37 ppm; 2.42 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 124 + HG12 ILE 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 24 - HG2 ARG 57 poor 14 38 65 55 1.9-5.4 2212/1.8=12, ~8479=9...(14) QG2 THR 19 - HG2 ARG 57 far 0 42 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 5361 from cnoeabs.peaks (0.89, 1.55, 27.37 ppm; 3.03 A): 2 out of 12 assignments used, quality = 1.00: * QD1 ILE 124 + HG12 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 + HG12 ILE 124 OK 21 81 50 52 3.3-7.5 5416/2.1=11, 5347/3.0=9...(13) QD2 LEU 59 - HG12 ILE 124 far 10 100 10 - 3.7-7.1 QD2 LEU 126 - HG12 ILE 124 far 9 92 10 - 4.4-7.5 QD1 LEU 126 - HG2 ARG 57 far 0 38 0 - 4.8-15.9 QD2 LEU 126 - HG2 ARG 57 far 0 46 0 - 5.5-16.2 QD1 LEU 117 - HG12 ILE 124 far 0 78 0 - 6.1-7.7 QD1 LEU 117 - HG2 ARG 57 far 0 37 0 - 6.4-9.2 QD2 LEU 59 - HG2 ARG 57 far 0 54 0 - 6.6-10.0 QG1 VAL 49 - HG2 ARG 57 far 0 54 0 - 8.1-11.9 QD1 ILE 124 - HG2 ARG 57 far 0 55 0 - 8.6-11.4 QD2 LEU 41 - HG2 ARG 57 far 0 55 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 5362 from cnoeabs.peaks (7.78, 1.24, 27.37 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HG13 ILE 124 OK 100 100 100 100 3.2-3.3 1414=100, 1413/1.8=79...(14) Violated in 0 structures by 0.00 A. Peak 5363 from cnoeabs.peaks (4.14, 1.24, 27.37 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.5-2.5 5339=100, 5338/1.8=72...(16) Violated in 0 structures by 0.00 A. Peak 5364 from cnoeabs.peaks (1.98, 1.24, 27.37 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + HG13 ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 60 - HG13 ILE 124 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 5365 from cnoeabs.peaks (0.96, 1.24, 27.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.4-2.5 3.2=100 QD1 LEU 55 - HG13 ILE 124 far 0 76 0 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 5366 from cnoeabs.peaks (1.55, 1.24, 27.37 ppm; 2.47 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + HG13 ILE 124 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5367 from cnoeabs.peaks (1.24, 1.24, 27.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + HG13 ILE 124 OK 100 100 - 100 Peak 5368 from cnoeabs.peaks (0.89, 1.24, 27.37 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 59 - HG13 ILE 124 poor 10 100 35 28 4.2-7.0 ~3416=6, ~8120=6...(10) QD1 LEU 126 - HG13 ILE 124 far 8 81 10 - 4.0-8.4 QD2 LEU 126 - HG13 ILE 124 far 0 92 0 - 4.8-7.7 QD1 LEU 117 - HG13 ILE 124 far 0 78 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 5369 from cnoeabs.peaks (7.78, 0.89, 13.31 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + QD1 ILE 124 OK 100 100 100 100 3.6-3.7 1413/2.1=89, 1414/2.1=88...(16) Violated in 0 structures by 0.00 A. Peak 5370 from cnoeabs.peaks (4.14, 0.89, 13.31 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 124 + QD1 ILE 124 OK 100 100 100 100 3.8-3.8 4.2=87, 5339/2.1=84...(16) HA ARG 57 - QD1 ILE 124 far 0 65 0 - 7.3-10.6 HA GLU 56 - QD1 ILE 124 far 0 63 0 - 7.7-10.5 HA PHE 83 - QD1 ILE 124 far 0 99 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5371 from cnoeabs.peaks (1.98, 0.89, 13.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.4-2.5 3.2=93, 1411/5369=37...(14) HG2 PRO 60 - QD1 ILE 124 far 0 97 0 - 5.9-9.1 HB2 LEU 55 - QD1 ILE 124 far 0 87 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 5372 from cnoeabs.peaks (0.96, 0.89, 13.31 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 124 + QD1 ILE 124 OK 100 100 100 100 1.9-2.0 3.2=100 QD1 LEU 55 - QD1 ILE 124 far 11 76 15 - 4.7-8.8 QG2 THR 95 - QD1 ILE 124 far 0 89 0 - 8.6-10.5 QD1 ILE 63 - QD1 ILE 124 far 0 89 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 5373 from cnoeabs.peaks (1.55, 0.89, 13.31 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD1 ILE 124 far 0 63 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 5374 from cnoeabs.peaks (1.24, 0.89, 13.31 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 24 - QD1 ILE 124 far 0 81 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 5375 from cnoeabs.peaks (0.89, 0.89, 13.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 124 + QD1 ILE 124 OK 100 100 - 100 Peak 5376 from cnoeabs.peaks (8.32, 3.95, 45.33 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ILE 22 - HA2 GLY 25 far 0 33 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 5377 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Peak 5378 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Reference assignment not found: HA3 GLY 125 - HA2 GLY 125 Peak 5379 from cnoeabs.peaks (8.32, 3.95, 45.33 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-2.9 3.0=100 * H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ILE 22 - HA2 GLY 25 far 0 33 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 5380 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Reference assignment not found: HA2 GLY 125 - HA3 GLY 125 Peak 5381 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Peak 5382 from cnoeabs.peaks (7.72, 4.21, 56.20 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-2.9 2.9=100 H SER 90 + HA ARG 92 OK 37 75 100 49 4.7-4.9 436/3.0=28, 4.6/7583=24...(4) H LEU 91 + HA ARG 92 OK 33 51 100 64 4.6-4.8 7583=33, 443/3.0=25...(7) H LEU 58 - HA LEU 126 far 0 100 0 - 7.7-17.5 Violated in 0 structures by 0.00 A. Peak 5383 from cnoeabs.peaks (4.21, 4.21, 56.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 HA ARG 92 + HA ARG 92 OK 49 49 - 100 Peak 5384 from cnoeabs.peaks (1.60, 4.21, 56.20 ppm; 2.92 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-2.9 3.0=95, 3.1/5388=42...(25) * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.7-3.0 3.0=95, 3.1/5388=42...(25) HG LEU 126 + HA LEU 126 OK 96 99 100 97 2.4-3.7 2.1/5388=57, 5404=47...(22) HB2 LEU 59 - HA LEU 126 far 0 78 0 - 8.3-18.7 HG2 ARG 57 - HA LEU 126 far 0 78 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 5385 from cnoeabs.peaks (1.60, 4.21, 56.20 ppm; 2.92 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-2.9 3.0=95, 3.1/5388=42...(25) HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.7-3.0 3.0=95, 3.1/5388=42...(25) HG LEU 126 + HA LEU 126 OK 95 99 100 96 2.4-3.7 2.1/5388=57, 5404=46...(22) HB2 LEU 59 - HA LEU 126 far 0 81 0 - 8.3-18.7 HG2 ARG 57 - HA LEU 126 far 0 76 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 5386 from cnoeabs.peaks (1.59, 4.21, 56.20 ppm; 2.92 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 126 + HA LEU 126 OK 99 99 100 100 2.7-3.0 3.0=95, 3.1/5388=42...(25) HB3 LEU 126 + HA LEU 126 OK 98 99 100 100 2.2-2.9 3.0=95, 3.1/5388=42...(25) * HG LEU 126 + HA LEU 126 OK 97 100 100 97 2.4-3.7 2.1/5388=57, 5404=47...(22) HB2 LEU 59 - HA LEU 126 far 0 60 0 - 8.3-18.7 HG2 ARG 57 - HA LEU 126 far 0 92 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 5387 from cnoeabs.peaks (0.91, 4.21, 56.20 ppm; 3.95 A): 1 out of 10 assignments used, quality = 0.99: * QD1 LEU 126 + HA LEU 126 OK 99 100 100 99 2.0-4.1 4.0=99 QD1 ILE 124 - HA LEU 126 far 8 81 10 - 5.2-8.5 QD2 LEU 59 - HA LEU 126 far 0 68 0 - 5.8-12.6 QD1 LEU 55 - HA ARG 92 far 0 42 0 - 7.1-9.8 QD1 LEU 117 - HA ARG 92 far 0 75 0 - 7.2-8.9 QD1 ILE 124 - HA ARG 92 far 0 53 0 - 7.4-10.6 QD2 LEU 59 - HA ARG 92 far 0 44 0 - 7.5-8.9 QD1 LEU 117 - HA LEU 126 far 0 100 0 - 9.1-14.1 QD1 LEU 55 - HA LEU 126 far 0 65 0 - 9.7-18.8 QD1 LEU 126 - HA ARG 92 far 0 75 0 - 9.9-15.6 Violated in 2 structures by 0.01 A. Peak 5388 from cnoeabs.peaks (0.87, 4.21, 56.20 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.99: * QD2 LEU 126 + HA LEU 126 OK 99 100 100 99 2.0-3.1 5418=91, 2.1/5404=45...(19) QD1 ILE 124 - HA LEU 126 far 0 92 0 - 5.2-8.5 QD2 LEU 59 - HA LEU 126 far 0 97 0 - 5.8-12.6 QD1 ILE 124 - HA ARG 92 far 0 63 0 - 7.4-10.6 QD2 LEU 59 - HA ARG 92 far 0 70 0 - 7.5-8.9 QD2 LEU 55 - HA ARG 92 far 0 48 0 - 8.7-10.8 Violated in 3 structures by 0.01 A. Peak 5389 from cnoeabs.peaks (7.72, 1.60, 43.04 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: * H LEU 126 + HB2 LEU 126 OK 93 100 100 93 2.0-3.5 4.0=44, 1422/1.8=27...(15) H LEU 126 + HB3 LEU 126 OK 93 100 100 93 3.1-4.0 4.0=44, 1422/1.8=27...(13) H LEU 58 + HB2 LEU 59 OK 37 70 85 62 4.1-5.1 271/3.7=37, 3375/6368=18...(7) H LEU 58 - HB3 LEU 126 far 0 100 0 - 5.8-18.5 H LEU 58 - HB2 LEU 126 far 0 100 0 - 5.8-16.9 H LEU 91 - HB2 LEU 59 far 0 48 0 - 6.0-7.3 H SER 90 - HB2 LEU 59 far 0 70 0 - 6.3-7.9 H ASN 118 - HB2 LEU 59 far 0 63 0 - 8.2-11.1 H ASN 118 - HB2 LEU 126 far 0 96 0 - 8.2-15.1 H LEU 126 - HB2 LEU 59 far 0 70 0 - 8.4-16.1 H ASN 118 - HB3 LEU 126 far 0 96 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 5390 from cnoeabs.peaks (4.21, 1.60, 43.04 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-2.9 3.0=100 * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HA CYS 52 - HB2 LEU 59 far 0 62 0 - 7.4-9.5 HA3 GLY 61 - HB2 LEU 59 far 0 59 0 - 7.5-8.9 HA LEU 126 - HB2 LEU 59 far 0 70 0 - 8.3-18.7 Violated in 0 structures by 0.00 A. Peak 5391 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 48 48 - 100 Peak 5392 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 50 50 - 100 Reference assignment not found: HB3 LEU 126 - HB2 LEU 126 Peak 5393 from cnoeabs.peaks (1.59, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 126 + HB2 LEU 126 OK 99 99 - 100 HB3 LEU 126 + HB3 LEU 126 OK 99 99 - 100 HB2 LEU 59 + HB2 LEU 59 OK 35 35 - 100 Reference assignment not found: HG LEU 126 - HB2 LEU 126 Peak 5394 from cnoeabs.peaks (0.91, 1.60, 43.04 ppm; 2.85 A): 4 out of 15 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 97 100 100 97 2.0-3.2 3.1=75, 5387/3.0=30...(18) QD1 LEU 126 + HB3 LEU 126 OK 97 100 100 97 2.3-3.2 3.1=75, 5387/3.0=30...(17) QD2 LEU 59 + HB2 LEU 59 OK 38 41 100 93 2.2-3.2 3.2=74, 3427/1.8=32...(9) QD1 LEU 55 + HB2 LEU 59 OK 28 39 95 75 2.0-4.4 ~7080=18, ~8298=16...(17) QD1 LEU 117 - HB2 LEU 59 poor 15 70 70 31 3.6-5.5 ~7084=7, 3426=6...(8) QD1 ILE 124 - HB2 LEU 126 far 12 81 15 - 3.9-7.3 QD1 LEU 126 - HB2 LEU 59 far 4 70 5 - 3.7-14.8 QD1 ILE 124 - HB2 LEU 59 far 0 50 0 - 4.7-7.3 QD2 LEU 59 - HB3 LEU 126 far 0 68 0 - 4.8-12.8 QD2 LEU 59 - HB2 LEU 126 far 0 68 0 - 5.0-11.4 QD1 ILE 124 - HB3 LEU 126 far 0 81 0 - 5.2-8.8 QD1 LEU 117 - HB2 LEU 126 far 0 100 0 - 6.7-13.3 QD1 LEU 117 - HB3 LEU 126 far 0 100 0 - 7.3-14.6 QD1 LEU 55 - HB2 LEU 126 far 0 65 0 - 7.9-17.7 QD1 LEU 55 - HB3 LEU 126 far 0 65 0 - 7.9-19.1 Violated in 0 structures by 0.00 A. Peak 5395 from cnoeabs.peaks (0.87, 1.60, 43.04 ppm; 2.96 A): 4 out of 13 assignments used, quality = 1.00: QD2 LEU 126 + HB3 LEU 126 OK 98 100 100 98 2.0-3.2 3.1=84, 5388/3.0=45...(16) * QD2 LEU 126 + HB2 LEU 126 OK 98 100 100 98 2.3-3.2 3.1=84, 5388/3.0=45...(16) QD2 LEU 59 + HB2 LEU 59 OK 64 65 100 98 2.2-3.2 3.2=82, 3427/1.8=49...(9) QD2 LEU 55 + HB2 LEU 59 OK 30 44 95 72 2.0-4.5 ~7080=19, ~8298=17...(19) QD1 ILE 124 - HB2 LEU 126 far 14 92 15 - 3.9-7.3 QD2 LEU 126 - HB2 LEU 59 far 4 70 5 - 4.2-16.3 QD1 ILE 124 - HB2 LEU 59 far 0 59 0 - 4.7-7.3 QD2 LEU 59 - HB3 LEU 126 far 0 97 0 - 4.8-12.8 QD2 LEU 59 - HB2 LEU 126 far 0 97 0 - 5.0-11.4 QD1 ILE 124 - HB3 LEU 126 far 0 92 0 - 5.2-8.8 QD2 LEU 114 - HB2 LEU 59 far 0 51 0 - 8.8-10.3 QD2 LEU 55 - HB3 LEU 126 far 0 73 0 - 9.5-16.6 QD2 LEU 55 - HB2 LEU 126 far 0 73 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 5396 from cnoeabs.peaks (7.72, 1.60, 43.04 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: H LEU 126 + HB2 LEU 126 OK 93 100 100 93 2.0-3.5 4.0=44, 1422/1.8=27...(15) * H LEU 126 + HB3 LEU 126 OK 93 100 100 93 3.1-4.0 4.0=44, 1422/1.8=27...(13) H LEU 58 + HB2 LEU 59 OK 39 72 85 63 4.1-5.1 271/3.7=37, 3375/6368=19...(7) H LEU 58 - HB3 LEU 126 far 0 100 0 - 5.8-18.5 H LEU 58 - HB2 LEU 126 far 0 100 0 - 5.8-16.9 H LEU 91 - HB2 LEU 59 far 0 50 0 - 6.0-7.3 H SER 90 - HB2 LEU 59 far 0 72 0 - 6.3-7.9 H ASN 118 - HB2 LEU 59 far 0 65 0 - 8.2-11.1 H ASN 118 - HB2 LEU 126 far 0 96 0 - 8.2-15.1 H LEU 126 - HB2 LEU 59 far 0 73 0 - 8.4-16.1 H ASN 118 - HB3 LEU 126 far 0 96 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 5397 from cnoeabs.peaks (4.21, 1.60, 43.04 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HA CYS 52 - HB2 LEU 59 far 0 64 0 - 7.4-9.5 HA3 GLY 61 - HB2 LEU 59 far 0 61 0 - 7.5-8.9 HA LEU 126 - HB2 LEU 59 far 0 73 0 - 8.3-18.7 Violated in 0 structures by 0.00 A. Peak 5398 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 50 50 - 100 Reference assignment not found: HB2 LEU 126 - HB3 LEU 126 Peak 5399 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 51 51 - 100 Peak 5400 from cnoeabs.peaks (1.59, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 126 + HB2 LEU 126 OK 99 99 - 100 HB3 LEU 126 + HB3 LEU 126 OK 99 99 - 100 HB2 LEU 59 + HB2 LEU 59 OK 36 36 - 100 Reference assignment not found: HG LEU 126 - HB3 LEU 126 Peak 5401 from cnoeabs.peaks (0.91, 1.60, 43.04 ppm; 2.85 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 126 + HB2 LEU 126 OK 97 100 100 97 2.0-3.2 3.1=75, 5387/3.0=30...(18) * QD1 LEU 126 + HB3 LEU 126 OK 97 100 100 97 2.3-3.2 3.1=75, 5387/3.0=30...(17) QD2 LEU 59 + HB2 LEU 59 OK 39 42 100 93 2.2-3.2 3.2=74, 3427/1.8=32...(9) QD1 LEU 55 + HB2 LEU 59 OK 29 40 95 75 2.0-4.4 ~7080=18, ~8298=16...(17) QD1 LEU 117 - HB2 LEU 59 poor 16 73 70 32 3.6-5.5 ~7084=7, 3426=6...(8) QD1 ILE 124 - HB2 LEU 126 far 12 81 15 - 3.9-7.3 QD1 LEU 126 - HB2 LEU 59 far 4 73 5 - 3.7-14.8 QD1 ILE 124 - HB2 LEU 59 far 0 51 0 - 4.7-7.3 QD2 LEU 59 - HB3 LEU 126 far 0 68 0 - 4.8-12.8 QD2 LEU 59 - HB2 LEU 126 far 0 68 0 - 5.0-11.4 QD1 ILE 124 - HB3 LEU 126 far 0 81 0 - 5.2-8.8 QD1 LEU 117 - HB2 LEU 126 far 0 100 0 - 6.7-13.3 QD1 LEU 117 - HB3 LEU 126 far 0 100 0 - 7.3-14.6 QD1 LEU 55 - HB2 LEU 126 far 0 65 0 - 7.9-17.7 QD1 LEU 55 - HB3 LEU 126 far 0 65 0 - 7.9-19.1 Violated in 0 structures by 0.00 A. Peak 5402 from cnoeabs.peaks (0.87, 1.60, 43.04 ppm; 2.96 A): 4 out of 13 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 98 100 100 98 2.0-3.2 3.1=84, 5388/3.0=45...(16) QD2 LEU 126 + HB2 LEU 126 OK 98 100 100 98 2.3-3.2 3.1=84, 5388/3.0=45...(16) QD2 LEU 59 + HB2 LEU 59 OK 66 67 100 98 2.2-3.2 3.2=82, 3427/1.8=49...(9) QD2 LEU 55 + HB2 LEU 59 OK 32 46 95 73 2.0-4.5 ~7080=19, ~8298=17...(19) QD1 ILE 124 - HB2 LEU 126 far 14 92 15 - 3.9-7.3 QD2 LEU 126 - HB2 LEU 59 far 4 73 5 - 4.2-16.3 QD1 ILE 124 - HB2 LEU 59 far 0 61 0 - 4.7-7.3 QD2 LEU 59 - HB3 LEU 126 far 0 97 0 - 4.8-12.8 QD2 LEU 59 - HB2 LEU 126 far 0 97 0 - 5.0-11.4 QD1 ILE 124 - HB3 LEU 126 far 0 92 0 - 5.2-8.8 QD2 LEU 114 - HB2 LEU 59 far 0 53 0 - 8.8-10.3 QD2 LEU 55 - HB3 LEU 126 far 0 73 0 - 9.5-16.6 QD2 LEU 55 - HB2 LEU 126 far 0 73 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 5403 from cnoeabs.peaks (7.72, 1.59, 26.99 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.99: * H LEU 126 + HG LEU 126 OK 97 100 100 97 1.9-4.5 2.9/5404=47, 1424/2.1=35...(15) H LEU 58 + HG2 ARG 57 OK 66 78 90 94 3.6-5.0 266/3.0=49, 265/3.0=47...(7) H LEU 58 - HG LEU 126 far 10 100 10 - 4.4-16.3 H ASN 118 - HG LEU 126 far 0 96 0 - 8.2-13.3 H ASN 118 - HG2 ARG 57 far 0 70 0 - 9.2-11.4 H LEU 91 - HG LEU 126 far 0 78 0 - 9.6-15.1 H LEU 126 - HG2 ARG 57 far 0 78 0 - 9.7-16.4 Violated in 4 structures by 0.04 A. Peak 5404 from cnoeabs.peaks (4.21, 1.59, 26.99 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.4-3.7 5388/2.1=85, 4.3=68...(24) HA VAL 26 - HG2 ARG 57 far 7 70 10 - 4.7-8.1 HA CYS 52 - HG2 ARG 57 far 0 69 0 - 7.5-11.3 HA ILE 22 - HG2 ARG 57 far 0 75 0 - 7.5-10.1 HA ILE 22 - HG2 PRO 30 far 0 69 0 - 8.0-10.6 HA LEU 126 - HG2 ARG 57 far 0 78 0 - 8.5-18.3 HA THR 17 - HG2 ARG 57 far 0 46 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 5405 from cnoeabs.peaks (1.60, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG LEU 126 + HG LEU 126 OK 99 99 - 100 HG2 PRO 30 + HG2 PRO 30 OK 65 65 - 100 HG2 ARG 57 + HG2 ARG 57 OK 54 54 - 100 Reference assignment not found: HB2 LEU 126 - HG LEU 126 Peak 5406 from cnoeabs.peaks (1.60, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG LEU 126 + HG LEU 126 OK 99 99 - 100 HG2 PRO 30 + HG2 PRO 30 OK 66 66 - 100 HG2 ARG 57 + HG2 ARG 57 OK 52 52 - 100 Reference assignment not found: HB3 LEU 126 - HG LEU 126 Peak 5407 from cnoeabs.peaks (1.59, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 66 66 - 100 HG2 PRO 30 + HG2 PRO 30 OK 56 56 - 100 Peak 5408 from cnoeabs.peaks (0.91, 1.59, 26.99 ppm; 3.19 A): 2 out of 22 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 124 + HG LEU 126 OK 20 81 70 36 3.6-7.3 8119/8081=11, 5422/2.1=8...(7) QD2 LEU 59 - HG LEU 126 far 7 68 10 - 3.8-11.2 QG2 ILE 22 - HG2 PRO 30 far 0 59 0 - 4.8-7.6 QD1 LEU 126 - HG2 ARG 57 far 0 78 0 - 4.8-15.9 QD1 LEU 117 - HG LEU 126 far 0 100 0 - 6.2-12.4 QD2 LEU 27 - HG2 ARG 57 far 0 66 0 - 6.3-11.1 QD1 LEU 117 - HG2 ARG 57 far 0 78 0 - 6.4-9.2 QD2 LEU 59 - HG2 ARG 57 far 0 46 0 - 6.6-10.0 QD2 LEU 27 - HG2 PRO 30 far 0 60 0 - 6.7-8.7 QD1 LEU 27 - HG2 PRO 30 far 0 56 0 - 6.8-9.8 QD1 LEU 55 - HG2 ARG 57 far 0 44 0 - 6.8-9.7 QD2 LEU 41 - HG2 PRO 30 far 0 54 0 - 7.2-10.3 QD1 LEU 27 - HG2 ARG 57 far 0 61 0 - 7.2-10.4 QD1 LEU 41 - HG2 PRO 30 far 0 45 0 - 7.4-11.0 QD1 LEU 55 - HG LEU 126 far 0 65 0 - 7.9-17.3 QG1 VAL 49 - HG2 ARG 57 far 0 46 0 - 8.1-11.9 QG2 ILE 22 - HG2 ARG 57 far 0 65 0 - 8.1-10.0 QD1 ILE 124 - HG2 ARG 57 far 0 56 0 - 8.6-11.4 QG2 VAL 49 - HG2 ARG 57 far 0 70 0 - 8.7-14.1 QD1 LEU 41 - HG2 ARG 57 far 0 50 0 - 9.0-14.3 QD2 LEU 41 - HG2 ARG 57 far 0 60 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 5409 from cnoeabs.peaks (0.87, 1.59, 26.99 ppm; 3.29 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 124 + HG LEU 126 OK 32 92 80 43 3.6-7.3 5416/2.1=15...(7) QD2 LEU 59 - HG LEU 126 far 10 97 10 - 3.8-11.2 QD2 LEU 126 - HG2 ARG 57 far 0 78 0 - 5.5-16.2 QD2 LEU 55 - HG2 ARG 57 far 0 50 0 - 6.1-9.6 QD2 LEU 59 - HG2 ARG 57 far 0 73 0 - 6.6-10.0 QD2 LEU 41 - HG2 PRO 30 far 0 57 0 - 7.2-10.3 QG1 VAL 49 - HG2 ARG 57 far 0 73 0 - 8.1-11.9 QD2 LEU 114 - HG2 ARG 57 far 0 58 0 - 8.1-10.4 QD2 LEU 55 - HG LEU 126 far 0 73 0 - 8.5-14.7 QD1 ILE 124 - HG2 ARG 57 far 0 66 0 - 8.6-11.4 QD2 LEU 41 - HG2 ARG 57 far 0 63 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 5410 from cnoeabs.peaks (7.72, 0.91, 25.16 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.0-4.1 4.7=100 H LEU 58 - QD1 LEU 126 lone 16 100 90 17 4.2-14.5 5417/2.1=15, 3375/6366=1 H LEU 91 - QD1 LEU 126 far 0 78 0 - 6.5-12.3 H ASN 118 - QD1 LEU 126 far 0 96 0 - 6.7-11.8 H SER 90 - QD1 LEU 126 far 0 100 0 - 7.8-14.1 Violated in 0 structures by 0.00 A. Peak 5411 from cnoeabs.peaks (4.21, 0.91, 25.16 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.0-4.1 4.0=100 HA3 GLY 61 - QD1 LEU 126 far 0 92 0 - 8.9-19.8 HA THR 17 - QD1 LEU 126 far 0 68 0 - 9.0-17.2 HA ARG 92 - QD1 LEU 126 far 0 76 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 5412 from cnoeabs.peaks (1.60, 0.91, 25.16 ppm; 2.98 A): 3 out of 8 assignments used, quality = 1.00: HG LEU 126 + QD1 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 * HB2 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.0-3.2 3.1=86, 3.0/5387=33...(20) HB3 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.3-3.2 3.1=86, 3.0/5387=33...(19) HB2 LEU 59 - QD1 LEU 126 far 4 78 5 - 3.7-14.8 HG2 ARG 57 - QD1 LEU 126 far 0 78 0 - 4.8-15.9 HG12 ILE 63 - QD1 LEU 126 far 0 100 0 - 9.2-19.1 HD2 LYS 119 - QD1 LEU 126 far 0 99 0 - 9.5-14.1 HD3 LYS 119 - QD1 LEU 126 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 5413 from cnoeabs.peaks (1.60, 0.91, 25.16 ppm; 2.98 A): 3 out of 8 assignments used, quality = 1.00: HB2 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.0-3.2 3.1=86, 3.0/5387=33...(20) * HB3 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.3-3.2 3.1=86, 3.0/5387=33...(19) HG LEU 126 + QD1 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 59 - QD1 LEU 126 far 4 81 5 - 3.7-14.8 HG2 ARG 57 - QD1 LEU 126 far 0 76 0 - 4.8-15.9 HG12 ILE 63 - QD1 LEU 126 far 0 100 0 - 9.2-19.1 HD2 LYS 119 - QD1 LEU 126 far 0 99 0 - 9.5-14.1 HD3 LYS 119 - QD1 LEU 126 far 0 99 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 5414 from cnoeabs.peaks (1.59, 0.91, 25.16 ppm; 2.98 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 126 + QD1 LEU 126 OK 98 99 100 99 2.0-3.2 3.1=86, 3.0/5387=33...(20) HB3 LEU 126 + QD1 LEU 126 OK 98 99 100 99 2.3-3.2 3.1=86, 3.0/5387=33...(19) HB2 LEU 59 - QD1 LEU 126 far 3 60 5 - 3.7-14.8 HG2 ARG 57 - QD1 LEU 126 far 0 92 0 - 4.8-15.9 HG12 ILE 63 - QD1 LEU 126 far 0 99 0 - 9.2-19.1 HD2 LYS 119 - QD1 LEU 126 far 0 100 0 - 9.5-14.1 HD3 LYS 119 - QD1 LEU 126 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 5415 from cnoeabs.peaks (0.91, 0.91, 25.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 5416 from cnoeabs.peaks (0.87, 0.91, 25.16 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 124 + QD1 LEU 126 OK 21 92 65 35 1.9-6.5 5409/2.1=8, 2.1/5361=5...(12) QD2 LEU 59 - QD1 LEU 126 far 15 97 15 - 2.6-9.7 QD2 LEU 55 - QD1 LEU 126 far 0 73 0 - 6.9-12.6 QD2 LEU 114 - QD1 LEU 126 far 0 83 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 5417 from cnoeabs.peaks (7.72, 0.87, 22.91 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.0-4.1 4.7=100 H LEU 58 + QD2 LEU 126 OK 25 100 70 34 4.1-15.4 7052=12, 5410/2.1=11...(4) H LEU 91 - QD2 LEU 126 far 0 78 0 - 7.6-14.4 H ASN 118 - QD2 LEU 126 far 0 96 0 - 8.3-12.5 H SER 90 - QD2 LEU 126 far 0 100 0 - 8.8-16.2 Violated in 0 structures by 0.00 A. Peak 5418 from cnoeabs.peaks (4.21, 0.87, 22.91 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.0-3.1 5388=100, 5404/2.1=49...(20) HA3 GLY 61 - QD2 LEU 126 far 0 92 0 - 7.7-21.1 Violated in 0 structures by 0.00 A. Peak 5419 from cnoeabs.peaks (1.60, 0.87, 22.91 ppm; 3.01 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.3-3.2 3.1=88, 3.0/5388=47...(18) HB3 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.0-3.2 3.1=88, 3.0/5388=47...(18) HG LEU 126 + QD2 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 59 - QD2 LEU 126 far 4 78 5 - 4.2-16.3 HG2 ARG 57 - QD2 LEU 126 far 0 78 0 - 5.5-16.2 HG12 ILE 63 - QD2 LEU 126 far 0 100 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 5420 from cnoeabs.peaks (1.60, 0.87, 22.91 ppm; 3.01 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.0-3.2 3.1=88, 3.0/5388=47...(18) HB2 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.3-3.2 3.1=88, 3.0/5388=47...(18) HG LEU 126 + QD2 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 59 - QD2 LEU 126 far 4 81 5 - 4.2-16.3 HG2 ARG 57 - QD2 LEU 126 far 0 76 0 - 5.5-16.2 HG12 ILE 63 - QD2 LEU 126 far 0 100 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 5421 from cnoeabs.peaks (1.59, 0.87, 22.91 ppm; 3.01 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 126 + QD2 LEU 126 OK 98 99 100 99 2.3-3.2 3.1=88, 3.0/5388=47...(18) HB3 LEU 126 + QD2 LEU 126 OK 98 99 100 99 2.0-3.2 3.1=88, 3.0/5388=47...(18) HB2 LEU 59 - QD2 LEU 126 far 3 60 5 - 4.2-16.3 HG2 ARG 57 - QD2 LEU 126 far 0 92 0 - 5.5-16.2 HG12 ILE 63 - QD2 LEU 126 far 0 99 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 5422 from cnoeabs.peaks (0.91, 0.87, 22.91 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 124 - QD2 LEU 126 poor 11 81 55 24 2.9-7.8 5408/2.1=6, 3.2/5347=4...(9) QD2 LEU 59 - QD2 LEU 126 far 10 68 15 - 2.2-11.0 QD1 LEU 117 - QD2 LEU 126 far 0 100 0 - 5.5-11.8 QD1 LEU 55 - QD2 LEU 126 far 0 65 0 - 5.9-16.0 Violated in 0 structures by 0.00 A. Peak 5423 from cnoeabs.peaks (0.87, 0.87, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 Peak 5427 from cnoeabs.peaks (8.21, 4.63, 55.91 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + HA HIS 10 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5431 from cnoeabs.peaks (8.67, 4.37, 55.90 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HA MET 11 OK 100 100 100 100 2.1-3.5 10=100, 5.0/1843=28, 5.0/1842=23 Violated in 0 structures by 0.00 A. Peak 5437 from cnoeabs.peaks (8.50, 2.98, 38.58 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * H SER 13 + HB2 ASN 12 OK 100 100 100 100 2.9-4.3 4.6=100 H GLU 38 - HB2 ASN 12 lone 0 83 30 1 5.1-9.0 H PHE 40 - HB2 ASN 12 far 0 96 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 5438 from cnoeabs.peaks (8.50, 2.88, 38.58 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H SER 13 + HB3 ASN 12 OK 100 100 100 100 2.5-4.5 4.6=100 H GLU 38 - HB3 ASN 12 far 12 83 15 - 4.8-9.0 H PHE 40 - HB3 ASN 12 far 0 96 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 5439 from cnoeabs.peaks (8.84, 4.21, 60.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HA SER 13 OK 100 100 100 100 3.4-3.6 3.6=100 H VAL 50 - HA VAL 26 far 0 99 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 5440 from cnoeabs.peaks (8.84, 3.87, 63.11 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HB2 SER 13 OK 100 100 100 100 2.5-4.0 4.5=100 H ASN 108 - HB2 SER 13 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 5441 from cnoeabs.peaks (8.84, 3.76, 63.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HB3 SER 13 OK 100 100 100 100 2.3-4.3 4.5=100 H ASN 108 - HB3 SER 13 far 0 100 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 5442 from cnoeabs.peaks (8.77, 4.02, 55.48 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HA ALA 14 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5443 from cnoeabs.peaks (8.77, 1.47, 17.70 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + QB ALA 14 OK 100 100 100 100 2.3-2.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 5444 from cnoeabs.peaks (8.45, 3.85, 60.09 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HA GLU 15 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5445 from cnoeabs.peaks (8.45, 2.09, 29.56 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HB2 GLU 15 OK 100 100 100 100 2.1-4.1 31/1.8=81, 4.6=71...(14) Violated in 1 structures by 0.00 A. Peak 5446 from cnoeabs.peaks (8.45, 2.14, 29.56 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 16 + HB3 GLU 15 OK 100 100 100 100 2.9-3.9 31=100, 5445/1.8=80...(10) H GLU 82 + HG12 ILE 80 OK 21 66 40 80 5.4-6.6 1669/1159=41...(6) H TYR 102 - HG12 ILE 80 poor 10 32 30 - 5.2-6.8 H LEU 51 - HG12 ILE 80 poor 9 36 25 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 5447 from cnoeabs.peaks (8.45, 2.37, 36.48 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG2 GLU 15 OK 100 100 100 100 3.5-4.9 33/1.8=91, 31/3.0=83...(11) Violated in 5 structures by 0.00 A. Peak 5448 from cnoeabs.peaks (8.45, 2.25, 36.48 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG3 GLU 15 OK 100 100 100 100 1.9-4.4 33=100, 31/3.0=74...(10) Violated in 0 structures by 0.00 A. Peak 5449 from cnoeabs.peaks (7.99, 4.03, 58.89 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HA GLN 16 OK 100 100 100 100 3.4-3.6 3.6=100 H THR 19 + HA GLN 16 OK 71 73 100 97 3.3-3.9 1550=61, 4.0/5963=46...(11) H LEU 114 - HA LYS 109 far 0 33 0 - 6.9-7.5 H THR 116 - HA LYS 109 far 0 30 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 5450 from cnoeabs.peaks (7.99, 2.08, 28.51 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * H THR 17 + HB2 GLN 16 OK 100 100 100 100 2.4-4.0 4.1=94, 39/3.0=53...(18) H THR 17 + HB3 GLN 16 OK 100 100 100 100 2.6-4.2 4.1=94, 39/3.0=53...(17) H THR 19 - HB3 GLN 16 poor 15 73 20 - 5.0-6.2 H THR 19 - HB2 GLN 16 far 4 73 5 - 5.5-6.2 H THR 116 - HB3 GLN 16 far 0 73 0 - 9.2-12.2 H THR 116 - HB2 GLN 16 far 0 73 0 - 9.6-11.6 H LEU 114 - HB2 GLN 16 far 0 78 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5451 from cnoeabs.peaks (7.99, 2.08, 28.51 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: H THR 17 + HB2 GLN 16 OK 100 100 100 100 2.4-4.0 4.1=94, 39/3.0=53...(18) * H THR 17 + HB3 GLN 16 OK 100 100 100 100 2.6-4.2 4.1=94, 39/3.0=53...(17) H THR 19 - HB3 GLN 16 poor 15 73 20 - 5.0-6.2 H THR 19 - HB2 GLN 16 far 4 73 5 - 5.5-6.2 H THR 116 - HB3 GLN 16 far 0 73 0 - 9.2-12.2 H THR 116 - HB2 GLN 16 far 0 73 0 - 9.6-11.6 H LEU 114 - HB2 GLN 16 far 0 78 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5452 from cnoeabs.peaks (7.99, 2.30, 33.89 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HG2 GLN 16 OK 100 100 100 100 1.9-4.5 38=100, 39/1.8=88...(14) H THR 19 + HG2 GLN 16 OK 33 73 65 70 4.5-7.0 1550/1938=50...(5) H THR 116 - HG2 GLN 16 far 0 73 0 - 9.1-12.8 H LEU 114 - HG2 GLN 16 far 0 78 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 5453 from cnoeabs.peaks (7.99, 2.40, 33.89 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HG3 GLN 16 OK 100 100 100 100 1.9-4.6 39=100, 38/1.8=89...(14) H THR 19 + HG3 GLN 16 OK 21 73 40 70 5.7-7.5 1550/1939=50...(4) H THR 116 - HG3 GLN 16 far 0 73 0 - 8.3-13.0 H LEU 114 - HG3 GLN 16 far 0 78 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 5454 from cnoeabs.peaks (8.59, 4.23, 67.21 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HA THR 17 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5455 from cnoeabs.peaks (8.59, 4.33, 67.65 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HB THR 17 OK 100 100 100 100 2.6-3.1 44=100, 45/2.1=78...(15) Violated in 0 structures by 0.00 A. Peak 5456 from cnoeabs.peaks (8.59, 1.33, 22.28 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + QG2 THR 17 OK 100 100 100 100 3.3-3.7 45=100, 44/2.1=83...(9) H SER 29 - QG2 THR 17 far 0 71 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 5457 from cnoeabs.peaks (8.02, 3.48, 68.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H THR 19 + HA VAL 18 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 17 + HA VAL 18 OK 68 73 100 93 5.2-5.4 1432/3.0=58, 4.0/6357=50...(7) Violated in 0 structures by 0.00 A. Peak 5458 from cnoeabs.peaks (8.02, 2.36, 31.57 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * H THR 19 + HB VAL 18 OK 100 100 100 100 2.0-2.6 48=100, 50/2.1=67...(12) H THR 17 + HB VAL 18 OK 51 73 90 77 4.7-5.3 1432/824=39, 6328/2.1=39...(7) H THR 17 - HG2 MET 11 far 0 36 0 - 6.9-11.5 H THR 19 - HG2 MET 11 far 0 58 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 5459 from cnoeabs.peaks (8.02, 1.21, 24.60 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * H THR 19 + QG2 VAL 18 OK 100 100 100 100 3.5-3.8 49=100, 48/2.1=85...(14) H THR 17 + QG2 VAL 18 OK 71 73 100 97 3.8-4.4 6328=60, 1432/825=47...(15) H SER 112 - QG2 VAL 18 far 0 92 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5460 from cnoeabs.peaks (8.02, 0.98, 21.91 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H THR 19 + QG1 VAL 18 OK 100 100 100 100 2.6-3.7 50=100, 48/2.1=84...(13) H THR 17 - QG1 VAL 18 far 0 73 0 - 5.8-6.0 H THR 116 - QD2 LEU 58 far 0 93 0 - 8.5-9.8 H THR 17 - QD2 LEU 58 far 0 63 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 5461 from cnoeabs.peaks (8.28, 3.84, 66.74 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA THR 19 OK 100 100 100 100 3.4-3.5 3.6=100 H ILE 22 + HA THR 19 OK 73 73 100 99 3.3-4.0 1565=73, 4.6/1571=44...(13) Violated in 0 structures by 0.00 A. Peak 5462 from cnoeabs.peaks (8.28, 4.25, 68.61 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.98: * H TRP 20 + HB THR 19 OK 98 100 100 98 2.7-3.9 54/2.1=66, 4.4=60...(12) H ILE 22 - HB THR 19 far 0 73 0 - 5.5-6.2 Violated in 11 structures by 0.04 A. Peak 5463 from cnoeabs.peaks (8.28, 1.26, 21.73 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + QG2 THR 19 OK 100 100 100 100 2.1-4.0 54=95, 5462/2.1=70...(8) H ILE 22 + QG2 THR 19 OK 65 73 100 88 4.3-5.2 4.0/6375=39...(8) Violated in 0 structures by 0.00 A. Peak 5464 from cnoeabs.peaks (8.21, 4.60, 59.75 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA TRP 20 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5465 from cnoeabs.peaks (8.21, 3.70, 28.23 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB2 TRP 20 OK 100 100 100 100 2.5-4.0 57=100, 58/1.8=84...(8) Violated in 0 structures by 0.00 A. Peak 5466 from cnoeabs.peaks (8.21, 3.22, 28.23 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB3 TRP 20 OK 100 100 100 100 2.2-4.2 58=100, 57/1.8=86...(9) Violated in 0 structures by 0.00 A. Peak 5472 from cnoeabs.peaks (8.30, 3.38, 57.72 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA LEU 21 OK 100 100 100 100 3.5-3.6 3.6=100 H TRP 20 + HA LEU 21 OK 65 73 100 89 5.2-5.4 1435/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 5473 from cnoeabs.peaks (8.30, 1.93, 41.51 ppm; 4.67 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 22 + HB2 LEU 21 OK 100 100 100 100 2.4-2.8 4.6=100 H TRP 20 + HB2 LEU 21 OK 70 73 100 95 4.6-5.0 1435/3.8=54, 5474/1.8=29...(12) H CYS 87 + HB2 LEU 84 OK 51 63 85 95 5.6-6.4 6150/3.0=67, 7529/3.1=56...(5) Violated in 0 structures by 0.00 A. Peak 5474 from cnoeabs.peaks (8.30, 1.05, 41.51 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HB3 LEU 21 OK 100 100 100 100 3.3-3.7 4.6=100 H TRP 20 + HB3 LEU 21 OK 61 73 90 92 6.1-6.3 1435/3.8=56, 5477/3.1=29...(7) Violated in 0 structures by 0.00 A. Peak 5476 from cnoeabs.peaks (8.30, 0.65, 26.22 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + QD1 LEU 21 OK 100 100 100 100 4.4-4.7 5.0=71, 69/2.1=68...(15) H TRP 20 + QD1 LEU 21 OK 69 73 100 94 5.3-5.8 4.7/2126=52, 6.0/6399=31...(10) Violated in 2 structures by 0.00 A. Peak 5477 from cnoeabs.peaks (8.30, 0.23, 23.90 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 22 + QD2 LEU 21 OK 100 100 100 100 4.5-4.6 3.6/2134=77, 71=74...(16) H TRP 20 + QD2 LEU 21 OK 70 73 100 95 5.0-5.9 4.7/2133=52, 836/6394=39...(12) H CYS 87 - QD2 LEU 21 far 0 100 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 5478 from cnoeabs.peaks (8.74, 4.21, 64.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA ILE 22 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5479 from cnoeabs.peaks (8.74, 1.91, 38.29 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HB ILE 22 OK 100 100 100 100 2.0-2.3 74=100, 75/2.1=80...(13) Violated in 0 structures by 0.00 A. Peak 5480 from cnoeabs.peaks (8.74, 0.92, 16.87 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + QG2 ILE 22 OK 100 100 100 100 2.5-3.5 75=100, 74/2.1=83...(13) Violated in 0 structures by 0.00 A. Peak 5483 from cnoeabs.peaks (8.74, 0.80, 14.61 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + QD1 ILE 22 OK 100 100 100 100 4.2-4.4 78=100, 75/2160=87...(11) H GLU 15 - QD1 ILE 22 far 0 71 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 5484 from cnoeabs.peaks (8.09, 3.94, 66.69 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA THR 23 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5485 from cnoeabs.peaks (8.09, 4.51, 68.54 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HB THR 23 OK 100 100 100 100 3.7-4.1 81=100, 5486/2.1=72...(8) Violated in 16 structures by 0.16 A. Peak 5486 from cnoeabs.peaks (8.09, 1.32, 21.20 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QG2 THR 23 OK 100 100 100 100 1.9-2.4 82=97, 81/2.1=71...(15) Violated in 0 structures by 0.00 A. Peak 5487 from cnoeabs.peaks (7.82, 4.10, 55.54 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA LEU 24 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5488 from cnoeabs.peaks (7.82, 1.51, 43.84 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HB2 LEU 24 OK 100 100 100 100 2.9-3.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 5491 from cnoeabs.peaks (7.82, 0.66, 22.40 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + QD2 LEU 24 OK 100 100 100 100 4.3-4.7 88=100, 3.6/2199=93...(14) Violated in 0 structures by 0.00 A. Peak 5493 from cnoeabs.peaks (7.25, 3.94, 44.97 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 26 + HA2 GLY 25 OK 100 100 100 100 2.9-3.5 3.6=100 HE ARG 57 + HA2 GLY 25 OK 28 93 60 49 2.5-7.8 3.5/6484=17, 5494/1.8=14...(7) QE PHE 40 - HA2 GLY 25 far 0 60 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 5494 from cnoeabs.peaks (7.25, 4.11, 44.97 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 26 + HA3 GLY 25 OK 100 100 100 100 2.8-3.5 3.6=100 HE ARG 57 + HA3 GLY 25 OK 21 93 40 57 4.0-7.8 5493/1.8=16, 8546=12...(11) QE PHE 40 - HA3 GLY 25 far 0 60 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 5495 from cnoeabs.peaks (6.76, 4.22, 60.97 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + HA VAL 26 OK 100 100 100 100 3.2-3.5 3.6=100 HZ PHE 107 - HA SER 13 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 5496 from cnoeabs.peaks (6.76, 2.19, 31.17 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 27 + HB VAL 26 OK 100 100 100 100 3.5-4.3 4.4=100 HZ PHE 107 - HB3 PRO 37 far 0 82 0 - 7.2-8.5 H LEU 27 - HB VAL 49 far 0 82 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5497 from cnoeabs.peaks (6.76, 0.63, 20.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + QG2 VAL 26 OK 100 100 100 100 1.9-2.9 4.1=78, 93/2252=68...(19) HZ PHE 107 - QG2 VAL 26 far 0 100 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 5498 from cnoeabs.peaks (6.76, 0.61, 21.38 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + QG1 VAL 26 OK 100 100 100 100 3.7-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 5499 from cnoeabs.peaks (8.50, 4.54, 52.61 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA LEU 27 OK 100 100 100 100 2.2-2.8 99=100, 101/3.0=39...(9) Violated in 0 structures by 0.00 A. Peak 5500 from cnoeabs.peaks (8.50, 1.40, 47.11 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB2 LEU 27 OK 100 100 100 100 2.1-4.4 4.3=100 H LYS 31 - HB2 LEU 27 far 0 100 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 5501 from cnoeabs.peaks (8.50, 1.01, 47.11 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB3 LEU 27 OK 100 100 100 100 2.1-4.1 4.3=100 H LYS 31 - HB3 LEU 27 far 0 100 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (8.50, 1.65, 26.55 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + HG LEU 27 OK 100 100 100 100 2.0-3.9 102=100, 101/3.0=68...(10) H PHE 40 - HG LEU 27 far 0 97 0 - 8.6-10.2 H LYS 31 - HG LEU 27 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (8.50, 0.93, 24.23 ppm; 3.34 A): 3 out of 10 assignments used, quality = 0.99: * H GLU 28 + QD1 LEU 27 OK 99 100 100 99 1.9-3.9 102/2.1=56, 103=45...(14) H PHE 40 + QD1 LEU 41 OK 29 65 55 82 3.3-5.7 161/4.3=34, 1582/4.9=23...(17) H GLU 38 + QD1 LEU 41 OK 22 48 60 77 3.3-6.5 ~6005=16, ~6008=14...(16) H SER 13 - QD1 LEU 41 far 0 70 0 - 5.7-9.0 H GLU 28 - QD1 LEU 41 far 0 70 0 - 6.5-10.3 H LEU 84 - QD1 LEU 117 far 0 61 0 - 7.2-8.6 H PHE 40 - QD1 LEU 27 far 0 97 0 - 7.2-8.9 H LYS 31 - QD1 LEU 27 far 0 100 0 - 8.2-11.7 H LYS 31 - QD1 LEU 41 far 0 70 0 - 9.6-14.0 H GLU 38 - QD1 LEU 27 far 0 78 0 - 9.7-11.3 Violated in 1 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (8.50, 0.92, 25.98 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 28 + QD2 LEU 27 OK 100 100 100 100 1.8-4.8 4.8=100 H PHE 40 - QD2 LEU 27 far 0 97 0 - 6.4-8.5 H LYS 31 - QD2 LEU 27 far 0 100 0 - 7.9-10.7 H GLU 38 - QD2 LEU 27 far 0 78 0 - 8.1-10.3 H GLY 2 - QD2 LEU 27 far 0 97 0 - 9.2-35.0 Violated in 0 structures by 0.00 A. Peak 5505 from cnoeabs.peaks (8.61, 4.16, 55.73 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HA GLU 28 OK 100 100 100 100 2.4-3.5 106=100, 107/2306=39...(11) Violated in 7 structures by 0.19 A. Peak 5506 from cnoeabs.peaks (8.61, 1.90, 30.21 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB2 GLU 28 OK 100 100 100 100 1.9-3.5 107=100, 106/2306=78...(11) Violated in 0 structures by 0.00 A. Peak 5507 from cnoeabs.peaks (8.61, 1.87, 30.21 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB3 GLU 28 OK 100 100 100 100 1.7-4.4 107/1.8=87, 108=82...(7) Violated in 6 structures by 0.16 A. Peak 5508 from cnoeabs.peaks (8.61, 2.23, 36.06 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H SER 29 + HG2 GLU 28 OK 99 100 100 99 2.4-4.8 107/3.0=62, 106/4.0=53...(11) H SER 29 + HG3 GLU 28 OK 99 100 100 99 1.9-4.4 107/3.0=62, 106/4.0=53...(11) Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (8.61, 2.23, 36.06 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: H SER 29 + HG2 GLU 28 OK 99 100 100 99 2.4-4.8 107/3.0=62, 106/4.0=53...(11) * H SER 29 + HG3 GLU 28 OK 99 100 100 99 1.9-4.4 107/3.0=62, 106/4.0=53...(11) Violated in 0 structures by 0.00 A. Peak 5512 from cnoeabs.peaks (8.49, 4.50, 62.52 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HA PRO 30 OK 100 100 100 100 2.5-3.5 3.6=100 H GLU 28 - HA PRO 30 far 0 100 0 - 6.5-8.2 H GLY 2 - HA PRO 30 far 0 98 0 - 9.8-45.7 Violated in 0 structures by 0.00 A. Peak 5513 from cnoeabs.peaks (8.49, 2.13, 31.87 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 31 + HB2 PRO 30 OK 100 100 100 100 3.1-4.1 3.9=100 H GLU 28 - HB2 PRO 30 far 0 100 0 - 6.8-8.6 H PHE 40 - HB2 PRO 30 far 0 99 0 - 8.2-10.1 H GLY 2 - HB2 PRO 30 far 0 98 0 - 9.7-43.4 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (8.49, 1.95, 31.87 ppm; 4.96 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 31 + HB3 PRO 30 OK 100 100 100 100 1.9-3.2 3.9=100 H GLY 2 - HB3 PRO 30 far 0 98 0 - 8.1-43.4 H GLU 28 - HB3 PRO 30 far 0 100 0 - 8.1-9.9 H LEU 77 - HB2 ARG 71 far 0 35 0 - 9.2-11.4 H PHE 40 - HB3 PRO 30 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (8.49, 1.61, 26.76 ppm; 5.34 A): 2 out of 8 assignments used, quality = 0.99: * H LYS 31 + HG2 PRO 30 OK 99 100 100 99 2.3-4.3 111/3.8=86, 5516/1.8=84...(6) H PHE 40 + HB3 GLN 42 OK 32 43 85 87 4.3-7.3 1582/4.0=73, 3.6/6014=30...(4) H GLY 2 - HG2 PRO 30 far 5 98 5 - 6.8-42.7 H GLU 38 - HB3 GLN 42 far 4 27 15 - 6.5-9.1 H TYR 102 - HB3 GLN 42 far 3 34 10 - 6.6-10.0 H GLY 2 - HG LEU 126 far 0 67 0 - 7.5-35.9 H GLU 28 - HG2 PRO 30 far 0 100 0 - 7.6-9.1 H PHE 40 - HG2 PRO 30 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 5516 from cnoeabs.peaks (8.49, 1.76, 26.76 ppm; 5.22 A): 1 out of 6 assignments used, quality = 0.99: * H LYS 31 + HG3 PRO 30 OK 99 100 100 99 3.8-5.0 111/2364=85, 115=68...(7) H GLU 28 - HG3 PRO 30 far 0 100 0 - 6.9-8.5 H GLY 2 - HG3 PRO 30 far 0 98 0 - 7.8-41.9 H PHE 40 - HG3 PRO 30 far 0 99 0 - 8.3-9.5 H LEU 84 - HG LEU 117 far 0 69 0 - 8.6-11.9 H LEU 77 - HG2 ARG 71 far 0 49 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 5517 from cnoeabs.peaks (7.41, 4.08, 56.62 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HA LYS 31 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.41, 1.73, 31.56 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 32 + HB2 LYS 31 OK 100 100 100 100 2.7-3.7 120=100, 121/1.8=75...(11) H SER 72 + HB3 ARG 71 OK 97 98 100 98 1.9-4.6 4.3=77, 334/3854=57...(7) H GLU 75 - HB3 ARG 71 far 0 89 0 - 5.7-8.6 HD21 ASN 79 - HB3 ARG 71 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.41, 1.88, 31.56 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB3 LYS 31 OK 100 100 100 100 2.6-4.4 121=100, 120/1.8=95...(9) Violated in 1 structures by 0.00 A. Peak 5520 from cnoeabs.peaks (7.41, 1.37, 24.75 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG2 LYS 31 OK 100 100 100 100 4.5-4.9 122=100, 120/2.9=94...(8) Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (8.10, 4.42, 54.38 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA LYS 32 OK 100 100 100 100 2.6-2.8 129=100, 130/3.0=38...(14) Violated in 0 structures by 0.00 A. Peak 5527 from cnoeabs.peaks (8.10, 1.79, 34.15 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB2 LYS 32 OK 100 100 100 100 2.7-3.3 130=100, 5528/1.8=74...(13) Violated in 0 structures by 0.00 A. Peak 5528 from cnoeabs.peaks (8.10, 1.64, 34.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB3 LYS 32 OK 100 100 100 100 1.9-2.0 130/1.8=79, 129/3.0=72...(14) Violated in 0 structures by 0.00 A. Peak 5530 from cnoeabs.peaks (8.10, 1.26, 23.65 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HG3 LYS 32 OK 100 100 100 100 3.8-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (8.59, 3.86, 63.00 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.93: * H ILE 34 + HA THR 33 OK 93 100 100 93 2.7-3.5 3.6=55, 5536/3.0=41...(11) H ILE 34 - HB2 SER 35 far 0 95 0 - 4.7-6.5 H VAL 18 - HB2 SER 13 far 0 95 0 - 6.8-7.8 H VAL 18 - HA THR 33 far 0 100 0 - 8.5-11.6 Violated in 5 structures by 0.13 A. Peak 5536 from cnoeabs.peaks (8.59, 3.86, 69.24 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.94: * H ILE 34 + HB THR 33 OK 94 100 100 94 3.2-3.6 5537/2.1=59, 5535/3.0=54...(6) Violated in 20 structures by 0.31 A. Peak 5537 from cnoeabs.peaks (8.59, 1.05, 21.50 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: * H ILE 34 + QG2 THR 33 OK 98 100 100 98 2.4-3.2 5536/2.1=70, 5535/3.2=56...(8) H VAL 18 - QG2 THR 33 far 0 100 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 5538 from cnoeabs.peaks (7.88, 4.38, 58.91 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HA SER 35 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5540 from cnoeabs.peaks (7.88, 3.76, 63.16 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB3 SER 35 OK 100 100 100 100 2.9-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (8.52, 3.43, 50.16 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HD2 PRO 37 OK 100 100 100 100 2.7-3.9 150=94, 151/1.8=84...(12) H LEU 41 - HD2 PRO 37 far 0 81 0 - 7.0-7.7 H SER 13 - HD2 PRO 37 far 0 83 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 5542 from cnoeabs.peaks (8.52, 4.04, 50.16 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HD3 PRO 37 OK 100 100 100 100 2.6-3.9 151=100, 5541/1.8=72...(15) H LEU 41 - HD3 PRO 37 far 0 81 0 - 6.8-7.6 H SER 13 - HD3 PRO 37 far 0 83 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (8.52, 4.14, 65.35 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 38 + HA PRO 37 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 41 + HA PRO 37 OK 78 81 100 97 3.7-4.5 1587=52, 161/1581=42...(10) H SER 13 - HA PRO 37 far 0 83 0 - 9.0-10.0 H LYS 31 - HA PRO 37 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (8.52, 1.79, 31.19 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 38 + HB2 PRO 37 OK 100 100 100 100 2.9-3.6 3.9=100 H LEU 41 + HB2 PRO 37 OK 65 81 100 81 4.3-5.0 1587/2.3=50, 4.5/4666=19...(7) H SER 13 - HB2 PRO 37 far 0 83 0 - 6.6-7.5 H ARG 53 - HB2 PRO 60 far 0 39 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (8.52, 2.21, 31.19 ppm; 4.30 A): 3 out of 9 assignments used, quality = 1.00: * H GLU 38 + HB3 PRO 37 OK 100 100 100 100 3.9-4.3 3.9=100 H LEU 41 + HB3 PRO 37 OK 55 81 90 75 5.2-5.9 1587/2.3=55, 5544/1.8=33...(4) H ARG 53 + HB VAL 26 OK 51 56 95 97 4.1-5.8 4.0/8432=47, 8235/2.1=40...(13) H ARG 53 - HB VAL 49 poor 9 31 30 - 5.6-6.4 H GLU 28 - HB VAL 26 far 0 58 0 - 6.4-7.4 H SER 13 - HB3 PRO 37 far 0 83 0 - 7.7-8.6 H LEU 77 - HB VAL 49 far 0 45 0 - 8.8-10.8 H GLU 28 - HB VAL 49 far 0 33 0 - 9.5-10.5 H LYS 31 - HB3 PRO 37 far 0 73 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (8.52, 2.20, 27.36 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HG2 PRO 37 OK 100 100 100 100 1.9-2.7 146/2.3=72, 151/2.3=69...(15) H SER 13 - HG2 PRO 37 far 4 83 5 - 5.3-6.8 H LEU 41 - HG2 PRO 37 far 0 81 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (8.52, 2.05, 27.36 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HG3 PRO 37 OK 100 100 100 100 3.5-4.1 5546/1.8=90, 146/2.3=86...(11) H SER 13 - HG3 PRO 37 far 8 83 10 - 6.0-7.2 H LEU 41 - HG3 PRO 37 far 0 81 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (8.09, 3.76, 61.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HA GLU 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5549 from cnoeabs.peaks (8.09, 1.94, 29.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HB2 GLU 38 OK 100 100 100 100 2.6-3.6 154=100, 153/3.0=71...(10) Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (8.09, 2.06, 29.14 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 39 + HB3 GLU 38 OK 100 100 100 100 2.4-4.2 154/1.8=81, 4.4=75...(9) H LEU 55 + HB2 ARG 57 OK 39 63 85 73 4.5-6.5 3.6/6073=45...(7) H LEU 55 - HB2 GLU 56 poor 13 24 85 65 4.3-5.6 250/3.7=37, 1638/259=21...(7) H LEU 24 - HB2 ARG 57 far 0 93 0 - 6.2-7.4 Violated in 1 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (8.09, 2.24, 37.59 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 39 + HG2 GLU 38 OK 99 100 100 99 2.3-5.1 154/3.0=69, 4.9=63...(12) H GLY 39 + HG3 GLU 38 OK 99 100 100 99 3.5-5.1 154/3.0=69, 4.9=63...(12) H GLN 105 - HG2 GLU 38 far 0 99 0 - 10.0-13.5 Violated in 16 structures by 0.08 A. Peak 5552 from cnoeabs.peaks (8.09, 2.24, 37.59 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H GLY 39 + HG2 GLU 38 OK 99 100 100 99 2.3-5.1 154/3.0=69, 4.9=63...(12) * H GLY 39 + HG3 GLU 38 OK 99 100 100 99 3.5-5.1 154/3.0=69, 4.9=63...(12) H GLN 105 - HG2 GLU 38 far 0 99 0 - 10.0-13.5 Violated in 16 structures by 0.08 A. Peak 5553 from cnoeabs.peaks (8.49, 3.60, 47.07 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA2 GLY 39 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (8.49, 3.81, 47.07 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HA3 GLY 39 OK 100 100 100 100 2.9-3.1 3.6=100 H LEU 84 - HA2 GLY 88 far 0 57 0 - 6.7-9.0 H LEU 84 - HA3 GLY 88 far 0 55 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (8.54, 4.34, 60.39 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA PHE 40 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 38 - HA PHE 40 far 0 81 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (8.54, 2.90, 39.72 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB2 PHE 40 OK 100 100 100 100 2.2-4.0 163=100, 164/1.8=80...(7) H GLU 38 + HB2 PHE 40 OK 52 81 80 80 4.9-6.6 3.6/5998=59, 1449/937=30...(4) Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (8.54, 3.35, 39.72 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB3 PHE 40 OK 100 100 100 100 2.2-4.1 164=100, 163/1.8=79...(6) H GLU 38 + HB3 PHE 40 OK 22 81 35 78 5.1-6.7 3.6/6000=55, 1449/938=29...(4) Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (8.05, 3.64, 57.53 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA LEU 41 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (8.05, 1.98, 41.64 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB2 LEU 41 OK 100 100 100 100 2.7-4.1 4.2=100 H SER 112 - HB2 LEU 41 far 0 85 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (8.05, 1.66, 41.64 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB3 LEU 41 OK 100 100 100 100 1.9-3.9 4.2=100 H SER 112 - HB3 LEU 41 far 0 85 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (8.05, 0.89, 24.43 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + QD2 LEU 41 OK 100 100 100 100 1.9-4.6 3.6/2806=67, 172/2.1=64...(19) H SER 112 - QD2 LEU 41 far 0 85 0 - 6.9-8.8 Violated in 13 structures by 0.20 A. Peak 5566 from cnoeabs.peaks (8.05, 0.93, 24.55 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 42 + QD1 LEU 41 OK 100 100 100 100 2.8-4.5 5565/2.1=83, 4.9=82...(21) H GLN 42 - QD1 LEU 27 far 0 70 0 - 6.1-8.1 H SER 112 - QD1 LEU 41 far 0 85 0 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (7.50, 3.21, 60.03 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + HA GLN 42 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 104 - HA GLN 42 far 0 81 0 - 6.2-7.6 H LYS 109 - HA GLN 42 far 0 85 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5568 from cnoeabs.peaks (7.50, 0.92, 27.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + HB2 GLN 42 OK 100 100 100 100 2.0-4.1 177=100, 5569/1.8=75...(17) H GLY 104 - HB2 GLN 42 far 8 81 10 - 4.5-7.7 H LYS 109 - HB2 GLN 42 far 0 85 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (7.50, 1.64, 27.10 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 43 + HB3 GLN 42 OK 100 100 100 100 2.7-4.1 177/1.8=79, 178=64...(18) H GLY 104 - HG LEU 101 poor 12 31 65 62 4.9-5.7 8568/4.3=31, 7780/503=20...(6) H GLY 104 - HB3 GLN 42 far 8 81 10 - 5.1-8.3 H ALA 43 - HG LEU 101 far 0 46 0 - 7.1-8.9 H LYS 109 - HB3 GLN 42 far 0 85 0 - 8.1-10.9 H LYS 109 - HG LEU 101 far 0 33 0 - 9.5-10.2 Violated in 3 structures by 0.02 A. Peak 5570 from cnoeabs.peaks (7.50, 1.76, 33.51 ppm; 4.53 A): 3 out of 5 assignments used, quality = 1.00: * H ALA 43 + HG2 GLN 42 OK 100 100 100 100 3.8-5.5 177/3.0=79, 5569/2846=67...(12) H GLY 104 + HG2 GLN 42 OK 54 81 70 96 4.5-6.4 3.0/8156=50, 3.0/8157=43...(8) H ALA 43 + HB3 LYS 46 OK 50 72 70 100 4.6-6.5 ~6805=49, ~6864=47...(22) H GLY 104 - HB3 LYS 46 far 0 51 0 - 6.1-8.4 H LYS 109 - HG2 GLN 42 far 0 85 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (7.50, 1.69, 33.51 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 43 + HG3 GLN 42 OK 100 100 100 100 2.1-5.0 177/3.0=78, 180=67...(14) H GLY 104 + HG3 GLN 42 OK 54 81 70 96 4.7-7.0 3.0/6799=52, 7778/3.5=40...(9) H LYS 109 - HG3 GLN 42 far 0 85 0 - 7.8-10.9 Violated in 2 structures by 0.00 A. Peak 5572 from cnoeabs.peaks (7.95, 3.92, 54.55 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HA ALA 43 OK 100 100 100 100 3.5-3.5 3.6=100 H ASP 47 + HA ALA 43 OK 59 73 85 94 4.8-6.2 4.4/6805=45, 4.6/6862=42...(9) Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (7.95, 1.34, 17.95 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + QB ALA 43 OK 100 100 100 100 2.7-2.8 185=100, 183/959=54...(15) H ASP 47 - QB ALA 43 far 0 73 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (7.78, 4.07, 60.94 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA SER 44 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 48 - HA SER 44 poor 10 89 25 43 5.4-8.8 190/6819=19, 4.4/2865=14...(7) Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (7.78, 3.46, 62.81 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB2 SER 44 OK 100 100 100 100 2.4-4.3 4.6=100 H GLY 48 - HB2 SER 44 lone 5 89 30 18 6.1-9.9 2905/6830=9, 5574/3.0=7 Violated in 0 structures by 0.00 A. Peak 5576 from cnoeabs.peaks (7.78, 3.50, 62.81 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB3 SER 44 OK 100 100 100 100 2.8-4.1 4.6=100 H GLY 48 - HB3 SER 44 far 0 89 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.90, 4.59, 54.09 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + HA LEU 45 OK 100 100 100 100 3.3-3.5 3.6=100 QE TYR 102 - HA LEU 45 far 0 63 0 - 8.0-10.1 HZ3 TRP 20 - HA LEU 45 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 5579 from cnoeabs.peaks (6.90, 1.45, 43.18 ppm; 5.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + HB3 LEU 45 OK 100 100 100 100 3.7-4.4 4.3=100 QE TYR 102 - HB3 LEU 45 far 0 63 0 - 8.6-10.0 HZ3 TRP 20 - HB3 LEU 45 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.90, 0.65, 25.76 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + QD1 LEU 45 OK 100 100 100 100 4.1-5.2 1454/2912=70, 196=59...(10) HZ3 TRP 20 - QD1 LEU 45 poor 8 100 35 22 5.3-7.2 6345/8194=21 QE TYR 102 - QD1 LEU 45 far 0 63 0 - 9.0-10.2 Violated in 15 structures by 0.21 A. Peak 5583 from cnoeabs.peaks (7.92, 3.64, 60.95 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HA LYS 46 OK 100 100 100 100 3.4-3.6 3.6=100 H SER 44 - HA LYS 46 far 0 73 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 5584 from cnoeabs.peaks (7.92, 2.00, 33.20 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB2 LYS 46 OK 100 100 100 100 2.0-4.1 199=100, 200/1.8=93...(14) H SER 44 + HB2 LYS 46 OK 65 73 95 93 4.5-6.2 3.6/6805=58...(9) Violated in 0 structures by 0.00 A. Peak 5585 from cnoeabs.peaks (7.92, 1.75, 33.20 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 47 + HB3 LYS 46 OK 100 100 100 100 2.0-3.7 200=100, 199/1.8=77...(13) H SER 44 + HB3 LYS 46 OK 43 73 65 91 4.5-5.9 3.6/6865=39, 6818/4.0=29...(10) H SER 44 - HG2 GLN 42 far 0 45 0 - 6.1-7.4 H ASP 47 - HG2 GLN 42 far 0 72 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.92, 1.33, 24.73 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 47 + HG2 LYS 46 OK 100 100 100 100 2.6-4.5 4.9=96, 200/2.9=88...(9) H ASP 47 + HG3 LYS 46 OK 100 100 100 100 3.9-5.3 4.9=96, 200/2.9=88...(9) H SER 44 - HG3 LYS 46 far 0 73 0 - 6.5-7.9 H SER 44 - HG2 LYS 46 far 0 73 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (7.92, 1.33, 24.73 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: H ASP 47 + HG2 LYS 46 OK 100 100 100 100 2.6-4.5 4.9=96, 200/2.9=88...(9) * H ASP 47 + HG3 LYS 46 OK 100 100 100 100 3.9-5.3 4.9=96, 200/2.9=88...(9) H SER 44 - HG3 LYS 46 far 0 73 0 - 6.5-7.9 H SER 44 - HG2 LYS 46 far 0 73 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 5592 from cnoeabs.peaks (7.77, 4.58, 53.17 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 48 + HA ASP 47 OK 100 100 100 100 2.2-3.5 3.6=100 H LEU 45 - HA ASP 47 far 0 89 0 - 6.5-7.8 H GLY 48 - HA GLU 69 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (8.85, 3.26, 68.05 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA VAL 49 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (8.85, 2.19, 31.42 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + HB VAL 49 OK 100 100 100 100 2.1-3.7 216=100, 217/2.1=76...(9) H VAL 50 - HB VAL 26 poor 16 82 20 - 5.1-6.5 H ALA 14 - HB3 PRO 37 far 0 49 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (8.85, 0.88, 21.00 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + QG1 VAL 49 OK 100 100 100 100 2.0-3.8 217=100, 216/2.1=81...(10) Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (8.85, 0.92, 23.68 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 50 + QG2 VAL 49 OK 100 100 100 100 3.5-4.0 4.3=100 H VAL 50 - QD1 LEU 55 far 0 90 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (8.42, 3.39, 66.83 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HA VAL 50 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (8.42, 1.88, 30.83 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HB VAL 50 OK 100 100 100 100 2.2-3.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (8.42, 0.57, 21.11 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 51 + QG1 VAL 50 OK 99 100 100 99 2.1-3.5 4.3=86, 221/2.1=70...(8) H LEU 51 + QD2 LEU 45 OK 70 78 100 89 2.7-4.9 222=45, 1002/8630=27...(11) H GLU 82 - QD2 LEU 45 far 0 50 0 - 8.8-11.4 H GLN 16 - QD2 LEU 45 far 0 44 0 - 9.4-11.1 H GLU 82 - QG1 VAL 50 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (8.42, 1.13, 23.11 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + QG2 VAL 50 OK 100 100 100 100 3.7-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.57, 3.56, 57.49 ppm; 5.19 A): 1 out of 4 assignments used, quality = 1.00: * H CYS 52 + HA LEU 51 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 57 - HA LEU 51 far 0 78 0 - 7.5-8.3 HE3 TRP 20 - HA LEU 51 far 0 78 0 - 8.1-9.5 H SER 113 - HA LEU 51 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.57, 1.42, 39.13 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: * H CYS 52 + HB2 LEU 51 OK 100 100 100 100 2.3-3.5 4.6=100 H SER 113 - HB2 LEU 51 far 0 99 0 - 8.7-12.1 H ARG 57 - HB2 LEU 51 far 0 78 0 - 9.0-10.5 HE3 TRP 20 - HB2 LEU 51 far 0 78 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (7.57, 0.45, 39.13 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H CYS 52 + HB3 LEU 51 OK 100 100 100 100 2.2-4.0 4.6=100 H ARG 57 - HB3 LEU 51 far 0 78 0 - 8.8-10.1 H SER 113 - HB3 LEU 51 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (7.57, 0.16, 21.80 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: * H CYS 52 + QD2 LEU 51 OK 100 100 100 100 4.1-4.8 229=86, 3.6/3072=82...(10) H SER 113 - QD2 LEU 51 far 15 99 15 - 5.9-7.2 HE3 TRP 20 - QD2 LEU 51 far 0 78 0 - 6.5-8.0 H ARG 57 - QD2 LEU 51 far 0 78 0 - 7.5-9.3 H LYS 119 - QD2 LEU 51 far 0 71 0 - 9.3-11.1 Violated in 1 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (7.57, 0.62, 26.19 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * H CYS 52 + QD1 LEU 51 OK 100 100 100 100 3.3-4.8 5609/2.1=78, 226/3.1=74...(9) H SER 113 - QD1 LEU 51 far 0 99 0 - 6.9-8.8 H CYS 76 - QD1 LEU 51 far 0 99 0 - 7.7-10.5 HE3 TRP 20 - QD1 LEU 51 far 0 78 0 - 8.8-10.6 H ARG 57 - QD1 LEU 51 far 0 78 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 5611 from cnoeabs.peaks (8.54, 4.22, 65.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HA CYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 86 - HA CYS 52 far 0 90 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (8.54, 2.45, 27.40 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HB2 CYS 52 OK 100 100 100 100 2.5-4.0 4.4=100 H GLY 86 - HB2 CYS 52 far 0 90 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (8.54, 3.12, 27.40 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HB3 CYS 52 OK 100 100 100 100 2.7-4.2 4.4=100 H GLY 86 - HB3 CYS 52 far 0 90 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (8.94, 3.89, 59.20 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA ARG 53 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5615 from cnoeabs.peaks (8.94, 1.74, 29.79 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB2 ARG 53 OK 100 100 100 100 2.6-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 5616 from cnoeabs.peaks (8.94, 2.02, 29.79 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 54 + HB3 ARG 53 OK 100 100 100 100 2.2-3.9 4.4=92, 1462/4.0=61...(13) H LEU 54 + HB2 GLU 56 OK 51 65 90 88 4.7-6.2 1634/3.7=39, 3.6/6066=28...(10) Violated in 0 structures by 0.00 A. Peak 5617 from cnoeabs.peaks (8.94, 1.61, 27.58 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 54 + HG2 ARG 53 OK 100 100 100 100 4.4-5.3 5618/1.8=88...(12) H PHE 107 - HG LEU 101 far 0 90 0 - 8.7-9.7 Violated in 2 structures by 0.01 A. Peak 5618 from cnoeabs.peaks (8.94, 1.83, 27.58 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HG3 ARG 53 OK 100 100 100 100 3.8-4.9 1462/3153=77...(10) Violated in 2 structures by 0.01 A. Peak 5621 from cnoeabs.peaks (8.12, 3.75, 57.78 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA LEU 54 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5622 from cnoeabs.peaks (8.12, 2.33, 42.10 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB2 LEU 54 OK 100 100 100 100 2.4-2.9 245=100, 243/1019=72...(16) Violated in 0 structures by 0.00 A. Peak 5623 from cnoeabs.peaks (8.12, 1.15, 42.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB3 LEU 54 OK 100 100 100 100 3.8-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (8.12, 1.28, 26.77 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HG LEU 54 OK 100 100 100 100 2.6-3.2 247=100, 249/2.1=95...(11) Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (8.12, 0.21, 22.86 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + QD1 LEU 54 OK 100 100 100 100 3.7-4.1 247/2.1=83, 249/2.1=83...(17) Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (8.12, 0.71, 26.03 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 54 OK 100 100 100 100 3.8-4.2 249=100, 247/2.1=83...(16) H LEU 55 - QD1 LEU 114 far 0 89 0 - 7.1-9.0 H GLY 39 - QD1 LEU 114 far 0 57 0 - 7.9-9.1 HD22 ASN 79 - QD1 LEU 77 far 0 48 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 5627 from cnoeabs.peaks (7.62, 4.06, 57.73 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 56 + HA LEU 55 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 57 + HA LEU 55 OK 61 63 100 97 3.5-4.2 1637=63, 4.6/8573=47...(13) H ALA 122 - HA LEU 55 far 0 57 0 - 9.1-11.9 H LYS 119 - HA LEU 55 far 0 71 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 5628 from cnoeabs.peaks (7.62, 2.00, 41.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 100 100 2.5-3.1 4.2=100 H ARG 57 + HB2 LEU 55 OK 56 63 100 89 4.7-5.2 4.6/252=53, 1637/3.0=40...(9) HD21 ASN 12 - HB2 LEU 41 far 0 63 0 - 8.6-14.4 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (7.62, 1.72, 41.36 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 100 100 3.9-4.3 4.2=100 H ARG 57 + HB3 LEU 55 OK 52 63 100 83 5.3-5.9 1637/3.0=44...(7) Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (7.62, 0.85, 26.09 ppm; 4.97 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 56 + QD2 LEU 55 OK 100 100 100 100 2.6-4.5 4.8=100 H ARG 57 + QD2 LEU 55 OK 57 63 100 91 4.4-6.2 1637/4.0=42...(9) H GLU 56 + QD1 LEU 59 OK 40 59 70 97 5.7-7.3 7081/4.6=60, 256=38...(11) H ARG 57 - QD1 LEU 59 poor 15 30 70 73 5.5-7.3 7044/4.6=33, 4.6/256=20...(8) H ALA 122 - QD1 LEU 59 poor 11 27 40 - 5.5-8.7 H LYS 119 - QD1 LEU 59 far 0 35 0 - 7.0-9.8 H LYS 119 - QD2 LEU 55 far 0 71 0 - 9.3-12.0 H ALA 122 - QD2 LEU 55 far 0 57 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (7.59, 4.17, 57.27 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA GLU 56 OK 100 100 100 100 3.3-3.5 3.6=100 H GLU 56 + HA GLU 56 OK 63 63 100 100 2.8-2.9 2.9=100 H CYS 52 - HA GLU 56 far 0 78 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (7.59, 2.04, 29.53 ppm; 3.74 A): 3 out of 9 assignments used, quality = 1.00: * H ARG 57 + HB2 GLU 56 OK 100 100 100 100 3.0-3.7 259=100, 260/1.8=46...(14) H GLU 56 + HB2 GLU 56 OK 63 63 100 100 2.1-3.1 3.7=100 H CYS 52 + HB3 ARG 53 OK 26 44 75 78 4.6-6.4 1461/4.0=37, 1617/4.4=24...(10) H GLU 56 - HB3 ARG 53 poor 17 33 50 - 4.7-5.7 H ARG 57 - HB3 ARG 53 far 10 65 15 - 5.0-6.7 HD21 ASN 12 - HB3 GLU 38 far 3 27 10 - 4.8-12.6 H CYS 52 - HB2 GLU 56 far 0 78 0 - 6.6-8.4 H CYS 52 - HB3 ARG 81 far 0 68 0 - 9.3-11.0 H SER 113 - HB3 GLU 38 far 0 35 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.59, 1.79, 29.53 ppm; 3.45 A): 3 out of 6 assignments used, quality = 0.99: * H ARG 57 + HB3 GLU 56 OK 97 100 100 97 3.6-4.0 259/1.8=72, 260=53...(12) H GLU 56 + HB3 GLU 56 OK 61 63 100 97 2.1-3.5 3.7=82, 1033/1.8=47...(8) H ARG 57 + HB3 ARG 57 OK 45 45 100 100 2.1-3.6 3.7=78, 1039/1.8=78...(19) H GLU 56 - HB3 ARG 57 poor 7 22 30 - 4.2-6.2 H CYS 52 - HB3 GLU 56 far 0 78 0 - 6.5-9.1 H CYS 52 - HB3 ARG 57 far 0 29 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (7.59, 2.25, 35.00 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG2 GLU 56 OK 100 100 100 100 4.7-5.1 259/3.0=83, 261=75...(12) H GLU 56 + HG2 GLU 56 OK 62 63 100 99 2.6-4.1 4.9=79, 1033/3.0=53...(14) H CYS 52 - HG2 GLU 56 far 0 78 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (7.59, 2.31, 35.00 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG3 GLU 56 OK 100 100 100 100 4.9-5.7 259/3.0=85, 261/1.8=71...(11) H GLU 56 + HG3 GLU 56 OK 62 63 100 100 3.2-4.3 4.9=86, 1035/1.8=56...(13) H CYS 52 - HG3 GLU 56 far 0 78 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (7.72, 4.11, 56.72 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 58 + HA ARG 57 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 111 + HA ASN 108 OK 23 26 100 86 3.7-4.1 1743/3.6=36, 3.8/6200=30...(10) HE21 GLN 103 - HA ALA 98 far 0 56 0 - 7.0-9.9 H LEU 111 - HA ALA 98 far 0 41 0 - 9.8-11.3 H LEU 126 - HA ARG 57 far 0 100 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 5639 from cnoeabs.peaks (7.72, 2.07, 29.15 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 58 + HB2 ARG 57 OK 100 100 100 100 1.9-3.8 4.2=100 H LEU 111 - HB3 GLU 38 far 0 68 0 - 6.3-8.8 H ASN 118 - HB2 ARG 57 far 0 93 0 - 8.1-11.4 H LEU 126 - HB2 ARG 57 far 0 100 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (7.72, 1.81, 29.15 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 58 + HB3 ARG 57 OK 100 100 100 100 2.3-3.7 4.2=100 H LEU 58 - HB3 GLU 56 poor 13 45 30 - 5.5-6.6 H ASN 118 - HB3 ARG 57 far 0 93 0 - 8.7-10.9 H LEU 126 - HB3 ARG 57 far 0 100 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (7.72, 1.58, 27.21 ppm; 3.50 A): 2 out of 12 assignments used, quality = 0.98: * H LEU 58 + HG2 ARG 57 OK 92 100 95 96 3.6-5.0 266/3.0=53, 267=53...(7) H LEU 126 + HG LEU 126 OK 76 78 100 97 1.9-4.5 1424/2.1=38, 4.9=35...(15) H LEU 126 - HG12 ILE 124 poor 14 55 25 - 4.9-5.8 H LEU 58 - HG LEU 126 far 8 78 10 - 4.4-16.3 H LEU 91 - HG12 ILE 124 far 0 34 0 - 7.4-9.4 H LEU 58 - HG12 ILE 124 far 0 55 0 - 8.2-11.2 H ASN 118 - HG LEU 126 far 0 68 0 - 8.2-13.3 H ASN 118 - HG12 ILE 124 far 0 47 0 - 8.9-9.5 H ASN 118 - HG2 ARG 57 far 0 93 0 - 9.2-11.4 H SER 90 - HG12 ILE 124 far 0 55 0 - 9.2-11.4 H LEU 91 - HG LEU 126 far 0 50 0 - 9.6-15.1 H LEU 126 - HG2 ARG 57 far 0 100 0 - 9.7-16.4 Violated in 3 structures by 0.02 A. Peak 5645 from cnoeabs.peaks (8.67, 4.25, 56.62 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HA LEU 58 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 117 - HA GLU 94 far 0 67 0 - 9.1-11.0 H VAL 120 - HA LEU 58 far 0 90 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (8.67, 1.87, 43.52 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HB2 LEU 58 OK 100 100 100 100 4.0-4.3 274/1.8=90, 4.6=77...(11) H VAL 120 - HB2 LEU 58 far 0 90 0 - 7.6-10.6 H LEU 117 - HB2 LEU 58 far 0 99 0 - 8.4-10.6 Violated in 15 structures by 0.05 A. Peak 5647 from cnoeabs.peaks (8.67, 1.49, 43.52 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 59 + HB3 LEU 58 OK 100 100 100 100 2.6-3.9 274=100, 5646/1.8=80...(10) H VAL 120 - HB2 LEU 93 far 6 41 15 - 5.7-7.9 H LEU 117 - HB2 LEU 93 far 2 49 5 - 5.6-7.4 H VAL 120 - HB3 LEU 58 far 0 90 0 - 7.0-9.8 H LEU 117 - HB3 LEU 58 far 0 99 0 - 8.0-10.4 H LEU 59 - HB2 LEU 24 far 0 55 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 5648 from cnoeabs.peaks (8.67, 1.93, 26.17 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HG LEU 58 OK 100 100 100 100 2.3-4.4 275=100, 271/1049=93...(8) H VAL 120 - HG LEU 58 poor 18 90 20 - 6.3-9.8 H LEU 117 - HG LEU 58 far 0 99 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (8.67, 0.99, 21.76 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 59 + QD2 LEU 58 OK 100 100 100 100 1.8-4.8 275/2.1=91, 4.9=86...(18) H LEU 117 - QD2 LEU 58 far 0 99 0 - 6.4-7.4 H VAL 120 - QD2 LEU 58 far 0 90 0 - 6.5-8.4 H ASN 12 - QG1 VAL 18 far 0 92 0 - 8.7-11.3 Violated in 1 structures by 0.01 A. Peak 5650 from cnoeabs.peaks (8.67, 1.00, 25.81 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + QD1 LEU 58 OK 100 100 100 100 3.4-4.3 275/2.1=93, 4.9=92...(12) H LEU 117 - QD1 LEU 58 poor 20 99 20 - 5.1-7.6 H VAL 120 - QD1 LEU 58 far 14 90 15 - 5.5-8.1 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (10.09, 4.47, 63.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA PRO 60 OK 100 100 100 100 2.2-2.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (10.09, 1.80, 31.50 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HB2 PRO 60 OK 100 100 100 100 2.5-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 5655 from cnoeabs.peaks (10.09, 2.32, 31.50 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HB3 PRO 60 OK 100 100 100 100 2.2-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 5658 from cnoeabs.peaks (8.33, 3.79, 44.89 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + HA2 GLY 61 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (8.33, 4.19, 44.89 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + HA3 GLY 61 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (8.44, 3.99, 64.81 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 63 + HA THR 62 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (8.44, 3.92, 69.57 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + HB THR 62 OK 100 100 100 100 2.3-2.9 290=100, 1469/1064=66...(11) H GLU 82 - HB THR 62 far 0 98 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 5662 from cnoeabs.peaks (8.44, 1.11, 22.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + QG2 THR 62 OK 100 100 100 100 3.0-3.8 4.0=100 H GLU 82 - QG2 THR 62 far 0 98 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (9.24, 4.14, 58.43 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HA ILE 63 OK 100 100 100 100 2.1-2.2 293=100, 295/3.2=41...(13) Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (9.24, 2.06, 36.26 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB ILE 63 OK 100 100 100 100 3.9-4.3 4.4=95, 295/2.1=88...(8) H GLU 64 + HG2 GLU 64 OK 78 78 100 100 2.6-4.7 3564/1.8=87, 5.0=67...(13) Violated in 0 structures by 0.00 A. Peak 5665 from cnoeabs.peaks (9.24, 0.76, 17.61 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + QG2 ILE 63 OK 100 100 100 100 2.1-2.9 295=100, 293/3.2=62...(12) Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (9.24, 0.94, 10.87 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + QD1 ILE 63 OK 100 100 100 100 3.2-3.7 298=100, 295/3518=66...(13) Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (7.21, 4.26, 56.88 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + HA GLU 64 OK 100 100 100 100 3.4-3.6 3.6=100 QD TYR 67 - HA GLU 64 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.21, 1.94, 30.87 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 65 + HB2 GLU 64 OK 99 100 100 99 2.0-4.3 300/3.0=63, 4.6=54...(15) H LYS 65 + HB3 GLU 64 OK 99 100 100 99 1.9-4.2 300/3.0=63, 4.6=54...(15) QD TYR 67 - HB2 GLU 64 far 0 93 0 - 8.2-11.0 QD TYR 67 - HB3 GLU 64 far 0 93 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (7.21, 1.93, 30.87 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: H LYS 65 + HB2 GLU 64 OK 99 100 100 99 2.0-4.3 300/3.0=63, 4.6=54...(15) * H LYS 65 + HB3 GLU 64 OK 99 100 100 99 1.9-4.2 300/3.0=63, 4.6=54...(15) QD TYR 67 - HB2 GLU 64 far 0 93 0 - 8.2-11.0 QD TYR 67 - HB3 GLU 64 far 0 93 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 5672 from cnoeabs.peaks (7.21, 2.07, 35.98 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 65 + HG2 GLU 64 OK 100 100 100 100 4.1-5.2 304/1.8=82, 300/3559=76...(8) H LYS 65 + HB ILE 63 OK 74 78 95 100 4.0-6.1 7125/2.1=92, 7172/3.0=76...(8) QD TYR 67 - HG3 GLU 69 far 4 74 5 - 5.4-8.7 QD TYR 67 - HG2 GLU 64 far 0 93 0 - 9.2-11.9 QD TYR 67 - HB ILE 63 far 0 68 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.21, 2.24, 35.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 65 + HG3 GLU 64 OK 100 100 100 100 2.9-4.5 304=100, 300/3545=79...(10) QE PHE 40 - HG2 GLU 28 lone 9 97 55 18 2.9-8.1 4830/6568=10...(4) QE PHE 40 - HG3 GLU 28 lone 3 98 30 11 3.4-7.8 8410/6565=5, 4830/6568=4 QD TYR 67 - HG3 GLU 64 far 0 93 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.96, 4.29, 55.54 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HA LYS 65 OK 100 100 100 100 2.1-2.5 306=100, 1472/3.0=25...(13) Violated in 0 structures by 0.00 A. Peak 5675 from cnoeabs.peaks (7.96, 1.54, 33.77 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: H VAL 66 + HB3 LYS 65 OK 100 100 100 100 2.5-4.4 306/3.0=84, 4.7=65...(13) * H VAL 66 + HB2 LYS 65 OK 100 100 100 100 2.5-4.4 306/3.0=84, 4.7=65...(12) HE ARG 85 - HB3 LYS 65 far 0 83 0 - 7.9-14.8 HE ARG 85 - HB2 LYS 65 far 0 83 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 5676 from cnoeabs.peaks (7.96, 1.54, 33.77 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 66 + HB3 LYS 65 OK 100 100 100 100 2.5-4.4 306/3.0=84, 4.7=65...(13) H VAL 66 + HB2 LYS 65 OK 100 100 100 100 2.5-4.4 306/3.0=84, 4.7=65...(12) HE ARG 85 - HB3 LYS 65 far 0 83 0 - 7.9-14.8 HE ARG 85 - HB2 LYS 65 far 0 83 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.96, 0.98, 23.76 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: H VAL 66 + HG3 LYS 65 OK 99 100 100 99 3.4-4.6 306/4.0=60, 309=50...(12) * H VAL 66 + HG2 LYS 65 OK 99 100 100 99 2.6-4.7 306/4.0=60, 309=50...(12) HE ARG 85 - HG3 LYS 65 far 0 83 0 - 9.0-15.8 HE ARG 85 - HG2 LYS 65 far 0 83 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.96, 0.98, 23.76 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 66 + HG3 LYS 65 OK 99 100 100 99 3.4-4.6 306/4.0=60, 309=50...(12) H VAL 66 + HG2 LYS 65 OK 99 100 100 99 2.6-4.7 306/4.0=60, 309=50...(12) HE ARG 85 - HG3 LYS 65 far 0 83 0 - 9.0-15.8 HE ARG 85 - HG2 LYS 65 far 0 83 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 5679 from cnoeabs.peaks (7.96, 1.44, 28.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: H VAL 66 + HD3 LYS 65 OK 97 100 100 97 1.9-4.1 311=49, 311/1.8=36...(11) * H VAL 66 + HD2 LYS 65 OK 97 100 100 97 1.9-5.1 311=49, 311/1.8=36...(11) HE ARG 85 - HD2 LYS 65 far 0 83 0 - 8.8-15.8 HE ARG 85 - HD3 LYS 65 far 0 83 0 - 9.1-15.5 Violated in 3 structures by 0.02 A. Peak 5680 from cnoeabs.peaks (7.96, 1.44, 28.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 66 + HD3 LYS 65 OK 97 100 100 97 1.9-4.1 311=49, 311/1.8=36...(11) H VAL 66 + HD2 LYS 65 OK 97 100 100 97 1.9-5.1 311=49, 311/1.8=36...(11) HE ARG 85 - HD2 LYS 65 far 0 83 0 - 8.8-15.8 HE ARG 85 - HD3 LYS 65 far 0 83 0 - 9.1-15.5 Violated in 3 structures by 0.02 A. Peak 5681 from cnoeabs.peaks (7.96, 2.56, 41.75 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 66 + HE2 LYS 65 OK 99 100 100 99 3.4-5.4 306/5.9=60, 5679/3.0=46...(9) H SER 44 - HE3 LYS 46 far 0 60 0 - 8.0-9.4 Violated in 2 structures by 0.01 A. Peak 5683 from cnoeabs.peaks (9.60, 4.21, 59.63 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HA VAL 66 OK 100 100 100 100 2.2-2.5 316=100, 5685/3.2=43...(12) Violated in 0 structures by 0.00 A. Peak 5684 from cnoeabs.peaks (9.60, 1.75, 35.64 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HB VAL 66 OK 100 100 100 100 3.9-4.3 317=100, 5685/2.1=89...(7) Violated in 0 structures by 0.00 A. Peak 5685 from cnoeabs.peaks (9.60, 0.70, 19.30 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QG1 VAL 66 OK 100 100 100 100 2.3-2.8 318=93, 5686/2.1=68...(15) Violated in 0 structures by 0.00 A. Peak 5686 from cnoeabs.peaks (9.60, 0.77, 21.33 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QG2 VAL 66 OK 100 100 100 100 2.2-3.1 319=98, 5685/2.1=69...(13) Violated in 0 structures by 0.00 A. Peak 5687 from cnoeabs.peaks (8.26, 3.91, 51.16 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HD2 PRO 68 OK 100 100 100 100 3.8-3.9 324/2.3=75, 5692/2.3=63...(12) H GLU 69 + HD3 PRO 68 OK 100 100 100 100 2.6-2.8 324/2.3=75, 5692/2.3=63...(11) H VAL 49 - HD2 PRO 68 far 0 97 0 - 8.0-9.2 H VAL 49 - HD3 PRO 68 far 0 96 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 5688 from cnoeabs.peaks (8.26, 3.92, 51.16 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HD3 PRO 68 OK 100 100 100 100 2.6-2.8 324/2.3=75, 5692/2.3=63...(11) H GLU 69 + HD2 PRO 68 OK 100 100 100 100 3.8-3.9 324/2.3=75, 5692/2.3=63...(12) H VAL 49 - HD2 PRO 68 far 0 96 0 - 8.0-9.2 H VAL 49 - HD3 PRO 68 far 0 97 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 5689 from cnoeabs.peaks (8.26, 4.18, 63.94 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HA PRO 68 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 49 - HA PRO 68 far 0 97 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 5690 from cnoeabs.peaks (8.26, 2.23, 32.13 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB2 PRO 68 OK 100 100 100 100 3.9-4.2 3.9=100 H VAL 49 - HB2 PRO 68 far 0 97 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5691 from cnoeabs.peaks (8.26, 1.98, 32.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB3 PRO 68 OK 100 100 100 100 2.8-3.4 3.9=100 H VAL 49 - HB3 PRO 68 far 0 97 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 5692 from cnoeabs.peaks (8.26, 1.98, 27.06 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 69 + HG2 PRO 68 OK 100 100 100 100 1.9-3.9 324/1.8=87, 320/3.8=50...(10) H VAL 49 - HG2 PRO 68 far 0 97 0 - 9.1-10.2 H TRP 20 - HG LEU 114 far 0 59 0 - 9.9-10.6 Violated in 3 structures by 0.01 A. Peak 5693 from cnoeabs.peaks (8.26, 1.87, 27.06 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG3 PRO 68 OK 100 100 100 100 2.1-3.6 324=100, 5692/1.8=81...(10) H VAL 49 - HG3 PRO 68 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (9.10, 4.48, 62.99 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HA PRO 70 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 5697 from cnoeabs.peaks (9.10, 2.24, 33.65 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB2 PRO 70 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (9.10, 2.10, 33.65 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB3 PRO 70 OK 100 100 100 100 2.0-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (9.10, 2.04, 28.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HG3 PRO 70 OK 100 100 100 100 3.5-5.2 331=100, 329/2.3=95...(10) Violated in 0 structures by 0.00 A. Peak 5701 from cnoeabs.peaks (7.42, 4.48, 55.01 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H SER 72 + HA ARG 71 OK 100 100 100 100 3.1-3.6 3.6=100 H GLU 75 - HA ARG 71 far 0 76 0 - 6.3-7.6 HD21 ASN 79 - HA ARG 71 far 0 95 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 5702 from cnoeabs.peaks (7.42, 1.97, 31.54 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H SER 72 + HB2 ARG 71 OK 100 100 100 100 2.0-4.5 4.3=95, 334/1108=65...(7) H LYS 32 + HB3 PRO 30 OK 39 39 100 100 2.1-2.9 6611/1.8=83, 6581/2.3=73...(9) H GLU 75 - HB2 ARG 71 far 0 76 0 - 5.7-8.4 HD21 ASN 79 - HB2 ARG 71 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.42, 1.73, 31.54 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: H LYS 32 + HB2 LYS 31 OK 98 98 100 100 2.7-3.7 120=99, 121/1.8=74...(11) * H SER 72 + HB3 ARG 71 OK 98 100 100 98 1.9-4.6 4.3=77, 334/3854=58...(7) H GLU 75 - HB3 ARG 71 far 0 76 0 - 5.7-8.6 HD21 ASN 79 - HB3 ARG 71 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.42, 1.74, 26.46 ppm; 4.31 A): 3 out of 7 assignments used, quality = 1.00: * H SER 72 + HG2 ARG 71 OK 98 100 100 98 1.9-5.1 4.7=76, 336/3.0=48...(7) H SER 72 + HG3 ARG 71 OK 93 95 100 98 3.4-5.7 4.7=76, 336/3.0=48...(9) H LYS 32 + HG3 PRO 30 OK 53 54 100 99 4.1-5.5 6610/2.3=85, 6611/2.3=77...(6) H GLU 75 - HG2 ARG 71 far 0 76 0 - 5.9-9.6 H GLU 75 - HG3 ARG 71 far 0 67 0 - 7.1-9.6 HD21 ASN 79 - HG2 ARG 71 far 0 95 0 - 9.3-12.6 HD21 ASN 79 - HG3 ARG 71 far 0 86 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (7.42, 1.76, 26.46 ppm; 4.20 A): 3 out of 7 assignments used, quality = 1.00: * H SER 72 + HG3 ARG 71 OK 98 100 100 98 3.4-5.7 4.7=70, 336/3.0=46...(9) H SER 72 + HG2 ARG 71 OK 92 95 100 97 1.9-5.1 4.7=70, 336/3.0=46...(7) H LYS 32 + HG3 PRO 30 OK 70 71 100 99 4.1-5.5 6610/2.3=83, 6611/2.3=74...(7) H GLU 75 - HG2 ARG 71 far 0 67 0 - 5.9-9.6 H GLU 75 - HG3 ARG 71 far 0 76 0 - 7.1-9.6 HD21 ASN 79 - HG2 ARG 71 far 0 86 0 - 9.3-12.6 HD21 ASN 79 - HG3 ARG 71 far 0 95 0 - 9.8-12.0 Violated in 1 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (9.17, 4.72, 55.77 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HA SER 72 OK 100 100 100 100 2.1-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 5709 from cnoeabs.peaks (9.17, 3.77, 66.71 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB2 SER 72 OK 100 100 100 100 2.8-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 5710 from cnoeabs.peaks (9.17, 4.14, 66.71 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB3 SER 72 OK 100 100 100 100 1.9-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (8.35, 3.74, 59.68 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H SER 74 + HA GLU 73 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 80 - HA GLU 73 far 0 63 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (8.35, 2.19, 29.69 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB2 GLU 73 OK 100 100 100 100 3.7-4.1 4.2=100 H ILE 80 + HG12 ILE 80 OK 34 34 100 100 1.9-3.1 5.1=59, 1160/1.8=55...(15) H ILE 80 - HB2 GLU 73 far 0 63 0 - 9.1-12.1 H SER 74 - HG12 ILE 80 far 0 65 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5713 from cnoeabs.peaks (8.35, 1.91, 29.69 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB3 GLU 73 OK 100 100 100 100 2.4-3.9 4.2=100 H ILE 80 + HB2 ARG 81 OK 57 61 100 94 4.3-5.1 4.7/4112=50, 1669/4.3=35...(12) H ILE 80 - HB3 GLU 73 far 0 63 0 - 9.1-11.6 H SER 74 - HB2 ARG 81 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (8.35, 1.84, 35.91 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: * H SER 74 + HG2 GLU 73 OK 100 100 100 100 1.9-4.2 4.9=100 H SER 74 + HG3 GLU 73 OK 100 100 100 100 2.4-5.1 4.9=100 H SER 74 + HG2 GLU 75 OK 62 69 100 90 3.9-5.5 352/5.1=57, 7297/1.8=36...(11) H ILE 80 - HG2 GLU 75 far 0 36 0 - 8.4-10.2 H ILE 80 - HG3 GLU 73 far 0 63 0 - 9.0-11.8 H ILE 80 - HG2 GLU 73 far 0 63 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (7.40, 3.95, 61.57 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HA SER 74 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 72 - HA SER 74 far 0 76 0 - 7.1-7.7 HD21 ASN 79 - HA SER 74 far 0 97 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 5717 from cnoeabs.peaks (7.40, 3.78, 62.01 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 75 + HB2 SER 74 OK 97 100 100 97 2.5-3.9 4.6=64, 352/4.0=47...(13) H GLU 75 + HB3 SER 74 OK 96 100 100 96 2.6-3.6 4.6=64, 352/4.0=47...(12) H SER 72 - HB2 SER 74 poor 15 76 20 - 4.9-7.1 H SER 72 - HB3 SER 74 far 0 76 0 - 5.8-7.8 HD21 ASN 79 - HB3 SER 74 far 0 97 0 - 8.4-11.0 HD21 ASN 79 - HB2 SER 74 far 0 97 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (7.40, 3.78, 62.01 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: H GLU 75 + HB2 SER 74 OK 97 100 100 97 2.5-3.9 4.6=64, 352/4.0=47...(13) * H GLU 75 + HB3 SER 74 OK 96 100 100 96 2.6-3.6 4.6=64, 352/4.0=47...(12) H SER 72 - HB2 SER 74 poor 15 76 20 - 4.9-7.1 H SER 72 - HB3 SER 74 far 0 76 0 - 5.8-7.8 HD21 ASN 79 - HB3 SER 74 far 0 97 0 - 8.4-11.0 HD21 ASN 79 - HB2 SER 74 far 0 97 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (7.56, 3.58, 59.35 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HA GLU 75 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.56, 1.78, 30.37 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB2 GLU 75 OK 100 100 100 100 2.5-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 5721 from cnoeabs.peaks (7.56, 1.45, 30.37 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB3 GLU 75 OK 100 100 100 100 2.8-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (8.51, 4.36, 62.51 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA CYS 76 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5725 from cnoeabs.peaks (8.51, 2.82, 27.90 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HB2 CYS 76 OK 100 100 100 100 2.8-4.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (8.51, 3.11, 27.90 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HB3 CYS 76 OK 100 100 100 100 2.9-4.2 365=100, 364/1.8=82...(5) Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (8.07, 3.84, 57.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA LEU 77 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (8.07, 1.19, 41.21 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * H SER 78 + HB2 LEU 77 OK 100 100 100 100 2.7-4.1 4.3=100 H GLN 42 - HB3 LEU 111 far 4 40 10 - 6.4-7.8 H GLY 39 - HB3 LEU 111 far 0 35 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 5729 from cnoeabs.peaks (8.07, 1.71, 41.21 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB3 LEU 77 OK 100 100 100 100 2.6-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5730 from cnoeabs.peaks (8.07, 1.23, 26.67 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HG LEU 77 OK 100 100 100 100 4.1-4.4 370=100, 366/1142=89...(10) Violated in 0 structures by 0.00 A. Peak 5731 from cnoeabs.peaks (8.07, 0.57, 22.68 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H SER 78 + QD2 LEU 77 OK 100 100 100 100 4.6-4.9 371=100, 370/2.1=91...(9) H GLN 105 - QD2 LEU 77 far 0 92 0 - 7.2-7.9 Violated in 1 structures by 0.00 A. Peak 5732 from cnoeabs.peaks (8.07, 0.69, 25.71 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * H SER 78 + QD1 LEU 77 OK 100 100 100 100 4.4-4.6 370/2.1=90, 369/3.1=79...(11) H LEU 24 - QD2 LEU 54 far 0 47 0 - 6.8-8.0 H GLN 42 - QD2 LEU 54 far 0 42 0 - 8.5-9.8 H GLN 105 - QD1 LEU 77 far 0 92 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 5733 from cnoeabs.peaks (7.84, 4.17, 62.18 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 79 + HA SER 78 OK 100 100 100 100 3.5-3.6 3.6=100 H PHE 83 - HA SER 78 far 0 99 0 - 6.6-7.1 HD21 ASN 99 - HA SER 78 far 0 97 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 5734 from cnoeabs.peaks (7.84, 4.30, 62.60 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB2 SER 78 OK 100 100 100 100 2.2-2.5 375=100, 376/1.8=92...(6) H PHE 83 - HB2 SER 78 far 0 99 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 5735 from cnoeabs.peaks (7.84, 4.13, 62.60 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB3 SER 78 OK 100 100 100 100 3.4-3.7 376=100, 375/1.8=93...(8) H PHE 83 - HB3 SER 78 far 0 99 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 5736 from cnoeabs.peaks (8.37, 4.55, 55.18 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + HA ASN 79 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5737 from cnoeabs.peaks (8.37, 2.84, 37.82 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 80 + HB2 ASN 79 OK 100 100 100 100 2.6-4.0 4.5=100 H ILE 80 + HB2 TYR 67 OK 44 100 60 74 5.7-7.8 1482/4050=39...(5) H ILE 80 - HB3 TYR 67 far 0 100 0 - 7.0-9.4 H SER 74 - HB2 TYR 67 far 0 62 0 - 8.7-9.8 H SER 74 - HB3 TYR 67 far 0 62 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 5738 from cnoeabs.peaks (8.37, 3.88, 37.82 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HB3 ASN 79 OK 100 100 100 100 2.5-3.9 4.5=100 H SER 74 - HB3 ASN 79 far 0 63 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 5739 from cnoeabs.peaks (9.06, 3.64, 66.48 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA ILE 80 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5740 from cnoeabs.peaks (9.06, 1.92, 39.17 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HB ILE 80 OK 100 100 100 100 2.0-2.6 4.4=80, 1483/3.9=54...(20) Violated in 0 structures by 0.00 A. Peak 5741 from cnoeabs.peaks (9.06, 1.27, 19.03 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + QG2 ILE 80 OK 100 100 100 100 2.8-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 5744 from cnoeabs.peaks (9.06, 1.27, 14.08 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + QD1 ILE 80 OK 100 100 100 100 3.9-4.4 5740/3.2=71...(18) Violated in 0 structures by 0.00 A. Peak 5745 from cnoeabs.peaks (8.45, 3.99, 60.41 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 82 + HA ARG 81 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 51 - HA ARG 81 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 5746 from cnoeabs.peaks (8.45, 1.91, 29.62 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 82 + HB2 ARG 81 OK 100 100 100 100 2.5-3.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 5747 from cnoeabs.peaks (8.45, 2.05, 29.62 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 82 + HB3 ARG 81 OK 100 100 100 100 2.9-4.0 4.3=100 H ILE 63 + HB2 GLU 56 OK 69 90 80 96 5.0-6.2 7134/3.0=56, 8302/3.0=55...(10) H LEU 51 - HB2 GLU 56 far 0 64 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 5752 from cnoeabs.peaks (7.84, 4.54, 58.64 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA GLU 82 OK 100 100 100 100 3.4-3.6 3.6=100 H ASN 79 - HA GLU 82 far 0 99 0 - 6.7-7.5 H GLY 88 - HA GLU 82 far 0 93 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 5753 from cnoeabs.peaks (7.84, 2.34, 28.65 ppm; 4.53 A): 4 out of 7 assignments used, quality = 1.00: * H PHE 83 + HB2 GLU 82 OK 100 100 100 100 2.4-3.9 4.3=100 H PHE 83 + HB3 GLU 82 OK 100 100 100 100 2.5-3.8 4.3=100 H ASN 79 + HB2 GLU 82 OK 90 99 100 92 4.4-5.0 3.0/6122=37, 1485/3.7=32...(13) H ASN 79 + HG2 PRO 70 OK 56 96 70 84 5.3-8.0 7372/8280=39...(7) H ASN 79 - HB3 GLU 82 poor 20 99 20 - 4.5-6.6 H GLY 88 - HB3 GLU 82 far 0 93 0 - 8.4-10.3 H GLY 88 - HB2 GLU 82 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5754 from cnoeabs.peaks (7.84, 2.34, 28.65 ppm; 4.53 A): 4 out of 7 assignments used, quality = 1.00: H PHE 83 + HB2 GLU 82 OK 100 100 100 100 2.4-3.9 4.3=100 * H PHE 83 + HB3 GLU 82 OK 100 100 100 100 2.5-3.8 4.3=100 H ASN 79 + HB2 GLU 82 OK 90 99 100 92 4.4-5.0 3.0/6122=37, 1485/3.7=32...(13) H ASN 79 + HG2 PRO 70 OK 56 96 70 84 5.3-8.0 7372/8280=39...(7) H ASN 79 - HB3 GLU 82 poor 20 99 20 - 4.5-6.6 H GLY 88 - HB3 GLU 82 far 0 93 0 - 8.4-10.3 H GLY 88 - HB2 GLU 82 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5757 from cnoeabs.peaks (8.49, 4.15, 61.33 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HA PHE 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5758 from cnoeabs.peaks (8.49, 3.52, 38.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HB2 PHE 83 OK 100 100 100 100 2.6-4.3 4.5=100 H TYR 102 - HB2 PHE 83 far 0 89 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 5759 from cnoeabs.peaks (8.49, 3.21, 38.12 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HB3 PHE 83 OK 100 100 100 100 2.5-4.3 4.5=95, 410/2.5=75...(10) H TYR 102 - HB3 PHE 83 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 5763 from cnoeabs.peaks (8.75, 3.50, 57.68 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5764 from cnoeabs.peaks (8.75, 1.90, 41.31 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 85 + HB2 LEU 84 OK 100 100 100 100 2.4-4.0 4.3=100 H THR 23 + HB2 LEU 21 OK 62 64 100 97 5.2-5.7 72/4.6=63, 1569/3.8=58...(9) H GLU 15 - HB2 LEU 21 far 0 41 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 5765 from cnoeabs.peaks (8.75, 1.31, 41.31 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HB3 LEU 84 OK 100 100 100 100 2.1-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 5766 from cnoeabs.peaks (8.75, 1.89, 26.06 ppm; 6.11 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG LEU 84 OK 100 100 100 100 3.6-4.5 417/2.1=100, 416/2.1=99...(11) Violated in 0 structures by 0.00 A. Peak 5767 from cnoeabs.peaks (8.75, 0.14, 20.83 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + QD2 LEU 84 OK 100 100 100 100 4.3-4.7 416=100, 417/2.1=96...(11) Violated in 0 structures by 0.00 A. Peak 5768 from cnoeabs.peaks (8.75, 0.75, 25.87 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 85 + QD1 LEU 84 OK 100 100 100 100 4.0-4.6 417=100, 416/2.1=93...(8) H GLU 15 - QD1 LEU 114 far 0 42 0 - 7.1-8.1 H THR 23 - QD1 LEU 114 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 5769 from cnoeabs.peaks (8.56, 3.93, 58.86 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA ARG 85 OK 100 100 100 100 3.4-3.6 3.6=100 H GLU 94 - HA ARG 85 far 0 83 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 5770 from cnoeabs.peaks (8.56, 1.95, 29.17 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: H GLY 86 + HB3 ARG 85 OK 93 100 100 93 2.3-4.0 421=48, 418/4.0=36...(10) * H GLY 86 + HB2 ARG 85 OK 92 100 100 92 3.0-4.2 421=48, 418/4.0=36...(8) H GLU 94 + HB3 GLU 94 OK 41 41 100 99 2.1-3.0 1240=82, 1239/1.8=63...(14) H LEU 41 - HB2 GLU 38 far 0 85 0 - 5.4-6.3 H VAL 18 - HB2 GLU 38 far 0 63 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 5771 from cnoeabs.peaks (8.56, 1.95, 29.17 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * H GLY 86 + HB3 ARG 85 OK 93 100 100 93 2.3-4.0 421=48, 418/4.0=36...(10) H GLY 86 + HB2 ARG 85 OK 92 100 100 92 3.0-4.2 421=48, 418/4.0=36...(8) H GLU 94 + HB3 GLU 94 OK 41 41 100 99 2.1-3.0 1240=82, 1239/1.8=63...(14) H LEU 41 - HB2 GLU 38 far 0 85 0 - 5.4-6.3 H VAL 18 - HB2 GLU 38 far 0 63 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 5772 from cnoeabs.peaks (8.56, 1.50, 25.37 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + HG2 ARG 85 OK 100 100 100 100 3.9-4.8 422=100, 423/1.8=82...(8) Violated in 0 structures by 0.00 A. Peak 5773 from cnoeabs.peaks (8.56, 1.65, 25.37 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 86 + HG3 ARG 85 OK 100 100 100 100 3.4-4.9 5.0=100 H ARG 53 + HG LEU 51 OK 32 52 70 86 6.0-6.9 1619/1002=57...(6) H LEU 41 - HG LEU 51 far 0 50 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 5776 from cnoeabs.peaks (8.30, 3.40, 47.05 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA2 GLY 86 OK 100 100 100 100 2.6-3.6 3.6=100 H THR 62 - HA2 GLY 86 far 0 76 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 5777 from cnoeabs.peaks (8.30, 3.72, 47.05 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA3 GLY 86 OK 100 100 100 100 2.5-3.6 3.6=100 H THR 62 - HA3 GLY 86 far 0 76 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 5778 from cnoeabs.peaks (7.86, 3.76, 63.81 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA CYS 87 OK 100 100 100 100 3.5-3.6 3.6=100 H PHE 83 - HA CYS 87 far 0 93 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 5779 from cnoeabs.peaks (7.86, 2.27, 26.74 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HB2 CYS 87 OK 100 100 100 100 3.5-4.1 431=100, 432/1.8=86...(16) H PHE 83 - HB2 CYS 87 far 0 93 0 - 8.1-9.1 Violated in 3 structures by 0.00 A. Peak 5780 from cnoeabs.peaks (7.86, 2.46, 26.74 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HB3 CYS 87 OK 100 100 100 100 2.4-3.9 432=100, 431/1.8=77...(14) H PHE 83 - HB3 CYS 87 far 0 93 0 - 6.3-7.7 Violated in 6 structures by 0.01 A. Peak 5781 from cnoeabs.peaks (7.96, 3.81, 46.68 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 89 + HA2 GLY 88 OK 100 100 100 100 3.0-3.5 3.6=100 H ALA 89 + HA3 GLY 88 OK 100 100 100 100 3.0-3.5 3.6=100 H ARG 92 + HA2 GLY 88 OK 89 100 100 90 2.9-4.6 3.0/7592=30, 450/7593=26...(13) H ARG 92 + HA3 GLY 88 OK 89 99 100 89 2.9-4.7 3.0/7592=30, 450/7593=26...(13) HE ARG 85 - HA3 GLY 88 far 7 70 10 - 4.0-10.3 HE ARG 85 - HA2 GLY 88 far 4 71 5 - 4.0-10.3 H SER 44 - HA3 GLY 39 far 0 55 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 5782 from cnoeabs.peaks (7.96, 3.81, 46.68 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 89 + HA3 GLY 88 OK 100 100 100 100 3.0-3.5 3.6=100 H ALA 89 + HA2 GLY 88 OK 100 100 100 100 3.0-3.5 3.6=100 H ARG 92 + HA3 GLY 88 OK 89 100 100 89 2.9-4.7 3.0/7592=30, 450/7593=26...(13) H ARG 92 + HA2 GLY 88 OK 89 99 100 89 2.9-4.6 3.0/7592=30, 450/7593=26...(13) HE ARG 85 - HA3 GLY 88 far 7 71 10 - 4.0-10.3 HE ARG 85 - HA2 GLY 88 far 3 70 5 - 4.0-10.3 H SER 44 - HA3 GLY 39 far 0 53 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 5783 from cnoeabs.peaks (7.72, 4.24, 53.63 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: * H SER 90 + HA ALA 89 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 91 + HA ALA 89 OK 45 73 100 61 5.0-5.5 1494/2.9=26, 5784/2.1=22...(6) H LEU 126 - HA ALA 122 lone 0 34 95 1 3.3-6.3 H ASN 118 - HA ALA 122 far 0 28 0 - 7.6-9.1 H LEU 58 - HA ALA 122 far 0 34 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 5784 from cnoeabs.peaks (7.72, 1.44, 18.69 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * H SER 90 + QB ALA 89 OK 100 100 100 100 2.8-2.9 438=100, 3.0/7571=41...(14) H LEU 91 + QB ALA 89 OK 33 73 50 89 4.8-5.1 3.6/7571=35, 4.6/438=34...(12) H LEU 126 - QB ALA 122 far 9 63 15 - 4.6-6.7 HE21 GLN 103 - QB ALA 98 far 0 58 0 - 5.3-7.9 H ASN 118 - QB ALA 122 far 0 54 0 - 5.8-6.7 H LEU 58 - QB ALA 122 far 0 63 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 5785 from cnoeabs.peaks (7.75, 4.46, 59.75 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 91 + HA SER 90 OK 96 100 100 96 3.6-3.6 440=89, 5787/3.0=29...(8) H SER 90 + HA SER 90 OK 73 73 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5786 from cnoeabs.peaks (7.75, 3.80, 64.49 ppm; 3.60 A): 2 out of 3 assignments used, quality = 0.99: * H LEU 91 + HB2 SER 90 OK 97 100 100 97 2.1-2.5 440/3.0=56, 4.4=53...(15) H SER 90 + HB2 SER 90 OK 72 73 100 99 2.3-2.6 3.8=85, 1721/1.8=51...(13) H LEU 58 - HB2 SER 90 far 0 73 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 5787 from cnoeabs.peaks (7.75, 3.73, 64.49 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.98: * H LEU 91 + HB3 SER 90 OK 94 100 100 94 3.6-3.9 440/3.0=53, 442=50...(12) H SER 90 + HB3 SER 90 OK 70 73 100 96 2.8-3.1 3.8=79, 3.6/7577=42...(9) H LEU 58 - HB3 SER 90 far 0 73 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 5788 from cnoeabs.peaks (7.96, 4.51, 54.41 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HA LEU 91 OK 100 100 100 100 3.4-3.5 3.6=100 H ALA 89 - HA LEU 91 far 0 100 0 - 6.6-6.8 HE ARG 85 - HA LEU 91 far 0 83 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 5789 from cnoeabs.peaks (7.96, 1.74, 44.63 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 92 + HB2 LEU 91 OK 100 100 100 100 2.8-3.3 4.2=100 H ALA 89 + HB2 LEU 91 OK 83 100 100 84 5.4-5.9 4.5/7570=44...(8) HE ARG 85 - HB2 LEU 91 far 0 83 0 - 8.5-13.6 H LEU 114 - HB2 LEU 91 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5790 from cnoeabs.peaks (7.96, 1.43, 44.63 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HB3 LEU 91 OK 100 100 100 100 3.7-4.3 4.2=100 H ALA 89 - HB3 LEU 91 far 0 100 0 - 7.0-7.2 H LEU 114 - HB3 LEU 91 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5791 from cnoeabs.peaks (7.96, 1.49, 26.38 ppm; 4.31 A): 5 out of 14 assignments used, quality = 1.00: * H ARG 92 + HG LEU 91 OK 99 100 100 99 3.9-5.5 4.2/4396=68, 5792/2.1=60...(11) H ALA 89 + HG LEU 91 OK 50 100 65 77 5.0-7.8 1494/1219=31...(8) H ARG 92 + HG3 ARG 92 OK 46 46 100 99 2.6-5.0 4.9=67, 3.0/4419=34...(14) H ARG 92 + HG LEU 93 OK 44 91 55 88 4.0-6.4 450/5.3=43, 449/2.1=32...(9) H ARG 92 + HG2 ARG 92 OK 43 43 100 99 2.6-4.9 4.9=67, 3.0/4419=34...(15) H ALA 89 - HG2 ARG 92 poor 13 42 30 - 4.9-8.1 H ALA 89 - HG3 ARG 92 poor 11 45 25 - 5.1-8.1 H ALA 89 - HG LEU 93 far 0 90 0 - 6.4-8.5 H LEU 114 - HG LEU 93 far 0 86 0 - 7.9-10.5 HE ARG 85 - HG2 ARG 92 far 0 30 0 - 7.9-15.1 HE ARG 85 - HG LEU 91 far 0 83 0 - 8.3-14.7 HE ARG 85 - HG LEU 93 far 0 70 0 - 8.7-15.3 HE ARG 85 - HG3 ARG 92 far 0 33 0 - 9.6-15.0 H LEU 114 - HG LEU 91 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 5792 from cnoeabs.peaks (7.96, 0.82, 22.64 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 92 + QD2 LEU 91 OK 99 100 100 99 3.9-4.5 3.6/4401=72, 5.0=56...(13) H ALA 89 + QD2 LEU 91 OK 28 100 35 81 4.9-5.9 5789/3.1=25, 1494/4.5=23...(12) HE ARG 85 - QD2 LEU 91 far 0 83 0 - 7.8-12.6 H LEU 114 - QD2 LEU 91 far 0 97 0 - 8.7-9.8 Violated in 13 structures by 0.08 A. Peak 5793 from cnoeabs.peaks (7.96, 0.74, 26.35 ppm; 4.86 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 92 + QD1 LEU 91 OK 100 100 100 100 4.5-4.9 5.0=92, 5792/2.1=70...(15) H ALA 89 + QD1 LEU 91 OK 58 100 65 90 5.9-6.9 1711/7588=35...(9) H LEU 114 + QD1 LEU 114 OK 50 50 100 100 3.6-3.7 4.4=100 H SER 44 - QD1 LEU 114 far 2 46 5 - 6.4-7.7 H LEU 114 - QD1 LEU 91 far 0 97 0 - 6.7-11.0 HE ARG 85 - QD1 LEU 91 far 0 83 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 5794 from cnoeabs.peaks (7.09, 4.18, 56.14 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 93 + HA ARG 92 OK 100 100 100 100 2.7-3.1 451=100, 450/3.0=49...(11) HE ARG 92 + HA ARG 92 OK 63 92 80 85 2.2-5.2 2.9/4455=20, 2.9/4463=20...(15) QD PHE 83 - HA ARG 92 far 0 78 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 5801 from cnoeabs.peaks (8.54, 4.38, 53.97 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + HA LEU 93 OK 100 100 100 100 2.6-2.8 459=100, 461/3.0=33...(11) Violated in 1 structures by 0.00 A. Peak 5802 from cnoeabs.peaks (8.54, 1.47, 43.83 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + HB2 LEU 93 OK 100 100 100 100 2.0-3.8 4.4=100 H GLY 86 - HB2 LEU 93 far 0 83 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 5803 from cnoeabs.peaks (8.54, 1.38, 43.83 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + HB3 LEU 93 OK 100 100 100 100 1.8-3.5 4.4=100 H GLY 86 - HB3 LEU 93 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 5804 from cnoeabs.peaks (8.54, 1.49, 26.18 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + HG LEU 93 OK 100 100 100 100 2.2-4.5 464/2.1=83, 463/2.1=79...(15) H GLY 86 - HG LEU 91 far 0 70 0 - 7.0-9.8 H GLU 94 - HG LEU 91 far 0 91 0 - 7.4-8.2 H GLY 86 - HG LEU 93 far 0 83 0 - 8.0-10.7 Violated in 2 structures by 0.01 A. Peak 5805 from cnoeabs.peaks (8.54, 0.76, 24.83 ppm; 4.03 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 94 + QD2 LEU 93 OK 100 100 100 100 2.9-4.0 463=97, 464/2.1=75...(15) H GLU 38 + QD2 LEU 111 OK 39 59 85 78 4.5-7.1 3.0/6709=32, ~7900=19...(12) H LEU 41 - QD2 LEU 111 far 0 77 0 - 6.0-8.2 H GLY 86 - QD2 LEU 93 far 0 83 0 - 6.2-10.3 H GLU 38 - HG LEU 111 far 0 66 0 - 7.3-8.9 H LEU 41 - HG LEU 111 far 0 85 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 5806 from cnoeabs.peaks (8.54, 0.83, 25.26 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + QD1 LEU 93 OK 100 100 100 100 1.9-3.9 464=100, 463/2.1=71...(13) H GLY 86 - QD1 LEU 93 far 0 83 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 5807 from cnoeabs.peaks (8.40, 4.27, 56.38 ppm; 2.95 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HA GLU 94 OK 100 100 100 100 2.3-2.8 466=100, 468/2.9=36...(9) Violated in 0 structures by 0.00 A. Peak 5808 from cnoeabs.peaks (8.40, 2.00, 29.56 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H THR 95 + HB2 GLU 94 OK 100 100 100 100 2.0-4.0 467=100, 466/2.9=86...(8) H LEU 51 - HB3 ARG 53 poor 15 36 75 57 4.9-7.5 3.6/6047=37, 1619/4.0=31 H ILE 80 - HB3 ARG 53 far 0 33 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5809 from cnoeabs.peaks (8.40, 1.95, 29.56 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * H THR 95 + HB3 GLU 94 OK 100 100 100 100 3.5-3.8 468=100, 466/2.9=82...(7) H ILE 80 - HB2 ARG 85 far 0 34 0 - 8.6-10.1 H ILE 80 - HB3 ARG 85 far 0 34 0 - 9.0-10.9 H THR 95 - HB2 ARG 85 far 0 58 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5810 from cnoeabs.peaks (8.40, 2.24, 35.91 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * H THR 95 + HG2 GLU 94 OK 99 100 100 99 2.3-3.9 468/3.0=64, 467/3.0=64...(9) H THR 95 + HG3 GLU 94 OK 57 57 100 99 2.6-3.9 468/3.0=64, 467/3.0=64...(9) Violated in 0 structures by 0.00 A. Peak 5811 from cnoeabs.peaks (8.40, 2.27, 35.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * H THR 95 + HG3 GLU 94 OK 100 100 100 100 2.6-3.9 468/3.0=66, 467/3.0=65...(9) H THR 95 + HG2 GLU 94 OK 57 57 100 100 2.3-3.9 468/3.0=66, 467/3.0=65...(9) Violated in 0 structures by 0.00 A. Peak 5813 from cnoeabs.peaks (7.39, 3.89, 68.17 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB THR 95 OK 100 100 100 100 1.9-1.9 473=100, 474/2.1=55...(12) Violated in 0 structures by 0.00 A. Peak 5814 from cnoeabs.peaks (7.39, 0.97, 21.16 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + QG2 THR 95 OK 100 100 100 100 3.2-3.4 474=100, 473/2.1=84...(11) Violated in 0 structures by 0.00 A. Peak 5815 from cnoeabs.peaks (9.21, 4.81, 55.06 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HA PHE 96 OK 100 100 100 100 2.5-2.6 3.6=100 H ALA 98 - HA PHE 96 far 0 100 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 5816 from cnoeabs.peaks (9.21, 3.52, 38.61 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB2 PHE 96 OK 100 100 100 100 2.0-2.2 477=100, 478/1.8=84...(13) H ALA 98 - HB2 PHE 96 far 0 100 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 5817 from cnoeabs.peaks (9.21, 2.93, 38.61 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB3 PHE 96 OK 100 100 100 100 3.5-3.6 478=100, 477/1.8=91...(9) H ALA 98 - HB3 PHE 96 far 0 100 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 5821 from cnoeabs.peaks (9.21, 4.84, 53.20 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 98 + HA ASP 97 OK 100 100 100 100 2.1-2.2 3.6=100 H ASP 97 + HA ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5822 from cnoeabs.peaks (9.21, 2.79, 43.47 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.6-3.7 1256=100, 1257/1.8=72...(6) * H ALA 98 + HB2 ASP 97 OK 97 100 100 97 3.2-4.1 483/3.0=57, 484=52...(8) Violated in 0 structures by 0.00 A. Peak 5823 from cnoeabs.peaks (9.21, 2.60, 43.47 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.2-2.9 1257=99, 1256/1.8=70...(8) * H ALA 98 + HB3 ASP 97 OK 96 100 100 96 4.1-4.4 483/3.0=55, 485=49...(9) Violated in 0 structures by 0.00 A. Peak 5824 from cnoeabs.peaks (8.79, 4.13, 56.52 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HA ALA 98 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5825 from cnoeabs.peaks (8.79, 1.42, 18.97 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + QB ALA 98 OK 100 100 100 100 2.5-3.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 5826 from cnoeabs.peaks (8.22, 4.56, 56.07 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HA ASN 99 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5827 from cnoeabs.peaks (8.22, 2.84, 38.26 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 100 + HB2 ASN 99 OK 100 100 100 100 2.3-3.4 491=100, 1502/1263=79...(5) H ASP 100 - HB3 PHE 107 far 0 81 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 5828 from cnoeabs.peaks (8.22, 2.72, 38.26 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HB3 ASN 99 OK 100 100 100 100 2.7-4.0 491/1.8=90, 4.6=86...(5) Violated in 0 structures by 0.00 A. Peak 5829 from cnoeabs.peaks (6.97, 4.35, 57.81 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 101 + HA ASP 100 OK 100 100 100 100 3.4-3.5 3.6=100 HD22 ASN 108 - HA ASP 100 far 0 100 0 - 7.1-11.7 QE PHE 107 - HA ASP 100 far 0 89 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 5830 from cnoeabs.peaks (6.97, 2.89, 39.63 ppm; 4.65 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 101 + HB2 ASP 100 OK 100 100 100 100 3.6-4.2 4.3=100 HD22 ASN 108 - HB2 ASP 100 poor 16 100 60 26 4.9-9.4 549/7838=15, 704/4816=10 QE PHE 107 - HB2 PHE 40 far 0 86 0 - 6.6-8.3 QE PHE 107 - HB2 ASP 100 far 0 89 0 - 7.7-8.9 HD22 ASN 12 - HB2 PHE 40 far 0 92 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 5831 from cnoeabs.peaks (6.97, 3.12, 39.63 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 101 + HB3 ASP 100 OK 100 100 100 100 2.5-4.1 4.3=100 HD22 ASN 108 - HB3 ASP 100 far 10 100 10 - 5.8-10.2 QE PHE 107 - HB3 ASP 100 far 0 89 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 5832 from cnoeabs.peaks (8.48, 4.49, 56.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA LEU 101 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5833 from cnoeabs.peaks (8.48, 2.10, 42.21 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 102 + HB2 LEU 101 OK 100 100 100 100 2.4-3.9 4.6=100 H LEU 84 - HB2 LEU 101 far 0 89 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 5834 from cnoeabs.peaks (8.48, 1.44, 42.21 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 102 + HB3 LEU 101 OK 100 100 100 100 2.3-4.0 4.6=100 H LEU 84 - HB3 LEU 101 far 0 89 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 5835 from cnoeabs.peaks (8.48, 1.62, 27.50 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: * H TYR 102 + HG LEU 101 OK 100 100 100 100 2.6-3.5 503=100, 505/2.1=87...(11) H PHE 40 + HB3 GLN 42 OK 29 42 80 87 4.3-7.3 1582/4.0=65, 3.6/6014=31...(7) H TYR 102 - HB3 GLN 42 far 0 46 0 - 6.6-10.0 H LEU 84 - HG LEU 101 far 0 89 0 - 9.0-10.2 H GLU 28 - HG2 ARG 53 far 0 77 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 5836 from cnoeabs.peaks (8.48, 0.99, 22.75 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 102 + QD1 LEU 101 OK 100 100 100 100 3.7-4.1 504=100, 3.6/4673=83...(16) H PHE 40 - QD1 LEU 101 far 0 97 0 - 7.6-8.8 H LEU 84 - QD1 LEU 101 far 0 89 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 5837 from cnoeabs.peaks (8.48, 1.03, 27.12 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 102 + QD2 LEU 101 OK 100 100 100 100 3.8-4.4 505=100, 504/2.1=82...(17) H LEU 84 - QD2 LEU 101 poor 14 89 25 61 6.0-7.0 1688/7422=40...(4) H PHE 40 - QD2 LEU 101 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 5838 from cnoeabs.peaks (7.89, 4.05, 62.54 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA TYR 102 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5839 from cnoeabs.peaks (7.89, 3.04, 39.45 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB2 TYR 102 OK 100 100 100 100 2.3-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 5840 from cnoeabs.peaks (7.89, 3.00, 39.45 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB3 TYR 102 OK 100 100 100 100 2.1-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 5843 from cnoeabs.peaks (7.47, 4.27, 54.96 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 104 + HA GLN 103 OK 100 100 100 100 3.2-3.4 3.6=100 H ALA 43 - HA GLN 103 far 0 81 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 5844 from cnoeabs.peaks (7.47, 2.37, 28.58 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HB2 GLN 103 OK 100 100 100 100 3.2-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 5845 from cnoeabs.peaks (7.47, 1.98, 28.58 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HB3 GLN 103 OK 100 100 100 100 3.2-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 5847 from cnoeabs.peaks (7.47, 2.52, 33.36 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HG3 GLN 103 OK 100 100 100 100 4.4-4.8 517=89, 1506/1289=85...(4) Violated in 0 structures by 0.00 A. Peak 5848 from cnoeabs.peaks (8.09, 3.71, 46.42 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HA2 GLY 104 OK 100 100 100 100 2.6-3.2 3.6=100 H GLY 39 - HA2 GLY 104 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5849 from cnoeabs.peaks (8.09, 3.86, 46.42 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HA3 GLY 104 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 39 - HA3 GLY 104 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 5850 from cnoeabs.peaks (8.63, 4.38, 55.52 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.99: * H ASN 106 + HA GLN 105 OK 99 100 100 99 3.4-3.6 3.6=83, 523/2.9=46...(9) Violated in 20 structures by 0.11 A. Peak 5851 from cnoeabs.peaks (8.63, 2.08, 29.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB2 GLN 105 OK 100 100 100 100 3.0-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 5852 from cnoeabs.peaks (8.63, 1.82, 29.98 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB3 GLN 105 OK 100 100 100 100 2.5-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 5853 from cnoeabs.peaks (8.63, 2.28, 33.51 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 106 + HG2 GLN 105 OK 100 100 100 100 4.5-4.9 4.8=82, 525/3.0=74...(8) H ASN 106 + HG3 GLN 105 OK 100 100 100 100 4.6-5.1 4.8=82, 525/3.0=74...(8) H LEU 117 - HG2 GLN 16 far 0 21 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 5854 from cnoeabs.peaks (8.63, 2.28, 33.51 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 106 + HG3 GLN 105 OK 100 100 100 100 4.6-5.1 4.8=85, 525/3.0=75...(8) H ASN 106 + HG2 GLN 105 OK 100 100 100 100 4.5-4.9 4.8=85, 525/3.0=75...(8) Violated in 0 structures by 0.00 A. Peak 5855 from cnoeabs.peaks (8.95, 4.65, 53.03 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HA ASN 106 OK 100 100 100 100 2.1-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 5856 from cnoeabs.peaks (8.95, 2.90, 37.18 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HB2 ASN 106 OK 100 100 100 100 3.7-4.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 5857 from cnoeabs.peaks (8.95, 2.72, 37.18 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 107 + HB3 ASN 106 OK 100 100 100 100 4.1-4.7 4.5=100 H PHE 107 + HB3 ASN 108 OK 87 92 100 94 4.5-6.2 537/1319=78, 534=48...(4) Violated in 0 structures by 0.00 A. Peak 5858 from cnoeabs.peaks (8.84, 4.01, 61.43 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HA PHE 107 OK 100 100 100 100 3.4-3.5 3.6=100 H ALA 14 - HA PHE 107 far 0 100 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5859 from cnoeabs.peaks (8.84, 3.11, 38.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB2 PHE 107 OK 100 100 100 100 2.9-4.2 4.6=100 H ALA 14 - HB2 PHE 107 far 0 100 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 5860 from cnoeabs.peaks (8.84, 2.84, 38.54 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB3 PHE 107 OK 100 100 100 100 2.9-4.1 540=100, 539/1.8=81...(5) H ALA 14 - HB3 PHE 107 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 5864 from cnoeabs.peaks (7.48, 4.14, 56.45 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + HA ASN 108 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 104 - HA ALA 98 far 0 98 0 - 6.8-7.5 H LYS 109 - HA ALA 98 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5865 from cnoeabs.peaks (7.48, 2.79, 36.99 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + HB2 ASN 108 OK 100 100 100 100 2.8-4.0 546=100, 1511/1318=63...(4) Violated in 1 structures by 0.00 A. Peak 5866 from cnoeabs.peaks (7.48, 2.73, 36.99 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 109 + HB3 ASN 108 OK 98 100 100 98 2.4-4.2 546/1.8=74, 4.6=59...(7) H LYS 109 + HB3 ASN 106 OK 87 92 100 94 2.8-5.3 7808/1.8=52, 547=49...(10) H GLY 104 - HB3 ASN 106 far 0 92 0 - 6.7-8.1 Violated in 1 structures by 0.00 A. Peak 5867 from cnoeabs.peaks (6.79, 4.05, 58.55 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 110 + HA LYS 109 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5868 from cnoeabs.peaks (6.79, 1.94, 32.56 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HB2 LYS 109 OK 100 100 100 100 3.9-4.1 552=100, 553/1.8=85...(9) HE21 GLN 42 - HB2 LYS 109 far 0 71 0 - 9.7-13.0 HD22 ASN 99 - HB2 LYS 109 far 0 65 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 5869 from cnoeabs.peaks (6.79, 1.86, 32.56 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HB3 LYS 109 OK 100 100 100 100 2.7-3.0 553=100, 552/1.8=85...(8) HE21 GLN 42 - HB3 LYS 109 far 0 71 0 - 7.9-11.3 HD22 ASN 99 - HB3 LYS 109 far 0 65 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 5871 from cnoeabs.peaks (6.79, 1.55, 24.99 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HG3 LYS 109 OK 100 100 100 100 3.9-5.2 555=100, 1512/1327=90...(7) HE21 GLN 42 - HG3 LYS 109 far 0 71 0 - 8.9-13.6 HD22 ASN 99 - HG3 LYS 109 far 0 65 0 - 9.1-15.1 Violated in 1 structures by 0.00 A. Peak 5876 from cnoeabs.peaks (7.70, 2.98, 64.26 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA VAL 110 OK 100 100 100 100 3.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 5877 from cnoeabs.peaks (7.70, 1.39, 29.93 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HB VAL 110 OK 100 100 100 100 2.1-2.4 5878/2.1=65, 564/2.1=58...(11) Violated in 0 structures by 0.00 A. Peak 5878 from cnoeabs.peaks (7.70, 0.14, 19.30 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + QG1 VAL 110 OK 100 100 100 100 2.9-3.3 563=75, 5877/2.1=72...(15) Violated in 0 structures by 0.00 A. Peak 5879 from cnoeabs.peaks (7.70, 0.01, 19.30 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + QG2 VAL 110 OK 100 100 100 100 3.5-3.9 4.3=100 HE21 GLN 103 - QG2 VAL 110 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 5880 from cnoeabs.peaks (8.03, 3.61, 57.62 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA LEU 111 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 116 - HA LEU 111 far 0 92 0 - 6.2-7.2 H GLN 42 - HA LEU 111 far 0 85 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 5881 from cnoeabs.peaks (8.03, 1.39, 40.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HB2 LEU 111 OK 100 100 100 100 2.1-2.7 568/1.8=86, 567=79...(15) H THR 116 - HB2 LEU 111 far 0 92 0 - 6.6-7.8 H GLN 42 - HB2 LEU 111 far 0 85 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 5882 from cnoeabs.peaks (8.03, 1.21, 40.93 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HB3 LEU 111 OK 100 100 100 100 3.2-3.5 568=100, 5881/1.8=76...(15) H GLN 42 - HB3 LEU 111 far 0 85 0 - 6.4-7.8 H THR 116 - HB3 LEU 111 far 0 92 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 5883 from cnoeabs.peaks (8.03, 0.75, 24.58 ppm; 4.80 A): 3 out of 10 assignments used, quality = 1.00: * H SER 112 + HG LEU 111 OK 100 100 100 100 3.9-4.7 4.9=96, 568/3.0=89...(15) H SER 112 + QD2 LEU 111 OK 76 76 100 100 3.1-4.6 568/3.1=87, 570/2.1=85...(14) H THR 116 + QD2 LEU 93 OK 36 73 55 89 5.0-6.9 4.1/8379=53, 590/2.1=41...(6) H GLN 42 - QD2 LEU 111 poor 20 58 45 76 5.8-8.0 5884/2.1=33...(6) H THR 116 - QD2 LEU 111 far 3 64 5 - 5.7-8.1 H THR 116 - HG LEU 111 far 0 92 0 - 6.5-7.5 H GLN 42 - HG LEU 111 far 0 85 0 - 7.6-9.3 H THR 19 - QD2 LEU 111 far 0 64 0 - 8.1-10.1 H SER 112 - QD2 LEU 93 far 0 85 0 - 8.4-10.1 H THR 19 - HG LEU 111 far 0 92 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 5884 from cnoeabs.peaks (8.03, 0.80, 24.39 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * H SER 112 + QD1 LEU 111 OK 100 100 100 100 4.4-4.6 570=97, 568/3.1=76...(15) H GLN 42 + QD1 LEU 111 OK 63 85 95 79 4.4-5.8 4767/7890=44...(5) H THR 116 - QD1 LEU 111 far 0 92 0 - 6.6-7.9 H THR 19 - QD1 LEU 111 far 0 92 0 - 7.0-8.3 Violated in 3 structures by 0.01 A. Peak 5885 from cnoeabs.peaks (8.03, 0.73, 24.77 ppm; 4.25 A): 2 out of 10 assignments used, quality = 1.00: * H SER 112 + QD2 LEU 111 OK 100 100 100 100 3.1-4.6 568/3.1=74, 570/2.1=71...(14) H SER 112 + HG LEU 111 OK 76 76 100 100 3.9-4.7 568/3.0=77, 570/2.1=70...(15) H THR 116 - QD2 LEU 93 poor 20 66 30 - 5.0-6.9 H THR 116 - QD2 LEU 111 far 5 92 5 - 5.7-8.1 H GLN 42 - QD2 LEU 111 far 0 85 0 - 5.8-8.0 H THR 116 - HG LEU 111 far 0 64 0 - 6.5-7.5 H GLN 42 - HG LEU 111 far 0 58 0 - 7.6-9.3 H THR 19 - QD2 LEU 111 far 0 92 0 - 8.1-10.1 H SER 112 - QD2 LEU 93 far 0 77 0 - 8.4-10.1 H THR 19 - HG LEU 111 far 0 64 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 5886 from cnoeabs.peaks (7.58, 4.06, 61.58 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HA SER 112 OK 100 100 100 100 3.5-3.6 3.6=100 H LYS 119 - HA SER 112 far 0 87 0 - 8.1-9.2 HE3 TRP 20 - HA SER 112 far 0 60 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 5887 from cnoeabs.peaks (7.58, 3.89, 62.40 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.99: H SER 113 + HB3 SER 112 OK 92 100 100 92 2.7-4.1 575=50, 572/3.9=48...(7) * H SER 113 + HB2 SER 112 OK 92 100 100 92 2.6-4.3 574=50, 572/3.9=48...(7) H LYS 119 - HB2 SER 112 far 0 87 0 - 9.7-11.5 H LYS 119 - HB3 SER 112 far 0 87 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 5888 from cnoeabs.peaks (7.58, 3.89, 62.40 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.99: * H SER 113 + HB3 SER 112 OK 92 100 100 92 2.7-4.1 575=50, 572/3.9=48...(7) H SER 113 + HB2 SER 112 OK 92 100 100 92 2.6-4.3 574=50, 572/3.9=48...(7) H LYS 119 - HB2 SER 112 far 0 87 0 - 9.7-11.5 H LYS 119 - HB3 SER 112 far 0 87 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 5890 from cnoeabs.peaks (7.97, 4.15, 63.31 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + HB2 SER 113 OK 100 100 100 100 2.2-3.6 578=100, 5891/1.8=72...(15) Violated in 0 structures by 0.00 A. Peak 5891 from cnoeabs.peaks (7.97, 4.30, 63.31 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HB3 SER 113 OK 100 100 100 100 2.4-3.9 4.7=90, 578/1.8=90...(14) H ALA 89 - HB3 SER 113 far 0 92 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 5892 from cnoeabs.peaks (8.37, 4.29, 57.63 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA LEU 114 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5893 from cnoeabs.peaks (8.37, 2.08, 41.47 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB2 LEU 114 OK 100 100 100 100 2.2-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 5894 from cnoeabs.peaks (8.37, 1.50, 41.47 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB3 LEU 114 OK 100 100 100 100 2.2-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 5895 from cnoeabs.peaks (8.37, 1.98, 26.72 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HG LEU 114 OK 100 100 100 100 3.6-4.2 584=100, 582/3.0=94...(19) Violated in 0 structures by 0.00 A. Peak 5896 from cnoeabs.peaks (8.37, 0.85, 22.18 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 115 + QD2 LEU 114 OK 100 100 100 100 4.3-4.5 582/3.1=74, 3.6/5061=72...(17) H ILE 80 - QD2 LEU 114 far 0 99 0 - 8.9-9.7 Violated in 13 structures by 0.03 A. Peak 5897 from cnoeabs.peaks (8.37, 0.72, 26.03 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: * H VAL 115 + QD1 LEU 114 OK 100 100 100 100 4.1-4.9 5896/2.1=88, 582/3.1=88...(14) H VAL 115 + QD2 LEU 54 OK 71 89 90 89 5.2-6.7 5896/5090=34...(9) H ILE 80 + QD1 LEU 84 OK 54 64 100 84 4.9-6.2 4.0/7402=45...(9) H VAL 115 - QD1 LEU 91 far 0 54 0 - 7.0-10.4 H ILE 80 - QD2 LEU 54 far 0 87 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 5898 from cnoeabs.peaks (8.02, 3.62, 65.99 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * H THR 116 + HA VAL 115 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 17 - HA VAL 115 far 0 73 0 - 5.8-6.9 H SER 112 - HA VAL 115 far 0 92 0 - 7.2-7.5 H THR 19 - HA VAL 115 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5899 from cnoeabs.peaks (8.02, 2.14, 31.33 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + HB VAL 115 OK 100 100 100 100 2.1-2.8 589=100, 5900/2.1=62...(9) H SER 112 - HB VAL 115 far 0 92 0 - 5.2-6.1 H THR 17 - HB VAL 115 far 0 73 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 5900 from cnoeabs.peaks (8.02, 0.83, 20.91 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H THR 116 + QG1 VAL 115 OK 100 100 100 100 3.3-3.8 589/2.1=78, 4.3=77...(12) H THR 17 - QG1 VAL 115 far 0 73 0 - 5.5-6.4 H SER 112 - QG1 VAL 115 far 0 92 0 - 6.1-6.5 H THR 19 - QG1 VAL 115 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 5901 from cnoeabs.peaks (8.02, 0.92, 22.11 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * H THR 116 + QG2 VAL 115 OK 100 100 100 100 3.3-3.8 589/2.1=67, 5900/2.1=59...(14) H SER 112 + QG2 VAL 115 OK 91 92 100 99 3.7-4.2 3.0/7974=55, 7917=38...(16) H THR 17 + QG2 VAL 115 OK 31 73 50 86 4.6-5.6 4.0/7977=39...(9) H THR 19 - QG2 VAL 115 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 5902 from cnoeabs.peaks (8.66, 3.83, 66.80 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 117 + HA THR 116 OK 100 100 100 100 3.4-3.6 3.6=100 H VAL 120 + HA THR 116 OK 97 97 100 100 3.4-3.7 1394/8061=74...(20) Violated in 0 structures by 0.00 A. Peak 5903 from cnoeabs.peaks (8.66, 4.37, 67.81 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 117 + HB THR 116 OK 100 100 100 100 2.5-3.1 594=100, 595/2.1=67...(12) H VAL 120 + HB THR 116 OK 85 97 100 87 4.9-5.4 8440/2.1=58, 1796/3.0=30...(11) Violated in 0 structures by 0.00 A. Peak 5904 from cnoeabs.peaks (8.66, 1.27, 22.69 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + QG2 THR 116 OK 100 100 100 100 3.4-4.1 595=67, 594/2.1=63...(17) H VAL 120 + QG2 THR 116 OK 97 97 100 100 3.0-3.5 1395/8054=63...(20) H LEU 59 - QG2 THR 116 far 0 99 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 5905 from cnoeabs.peaks (7.74, 3.99, 57.98 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HA LEU 117 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 91 - HA LEU 117 far 0 97 0 - 6.6-7.4 H LEU 58 - HA LEU 117 far 0 93 0 - 7.8-9.6 H SER 90 - HA LEU 117 far 0 93 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 5906 from cnoeabs.peaks (7.74, 1.77, 41.55 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HB2 LEU 117 OK 100 100 100 100 2.0-4.1 4.2=100 H LEU 58 - HB2 LEU 117 far 0 93 0 - 6.8-9.2 H LEU 91 - HB2 LEU 117 far 0 97 0 - 7.4-9.8 H SER 90 - HB2 LEU 117 far 0 93 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 5907 from cnoeabs.peaks (7.74, 2.23, 41.55 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 118 + HB3 LEU 117 OK 100 100 100 100 2.1-3.6 4.2=100 H LEU 58 - HB3 LEU 117 far 0 93 0 - 7.8-9.2 H LEU 91 - HB3 LEU 117 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 5908 from cnoeabs.peaks (7.74, 1.76, 27.10 ppm; 5.26 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 118 + HG LEU 117 OK 100 100 100 100 2.6-4.6 599/3.0=91, 1520/5151=71...(18) H LEU 58 + HG LEU 117 OK 63 93 80 85 5.2-6.9 4.8/7061=44, 5910/2.1=36...(7) H LEU 91 - HG LEU 117 far 0 97 0 - 6.8-9.3 H SER 90 - HG LEU 117 far 0 93 0 - 8.7-10.9 H LEU 126 - HG LEU 117 far 0 96 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 5909 from cnoeabs.peaks (7.74, 0.91, 23.92 ppm; 4.39 A): 6 out of 17 assignments used, quality = 1.00: * H ASN 118 + QD1 LEU 117 OK 100 100 100 100 3.5-4.5 3.6/5159=75, 601=74...(15) H LEU 58 + QD1 LEU 117 OK 62 93 95 70 4.4-6.4 5910/2.1=28, 5908/2.1=21...(8) H LEU 91 + QD2 LEU 59 OK 26 60 100 43 3.7-5.4 1220/2.1=28, 4.4/7086=8...(5) H SER 90 + QD1 LEU 55 OK 23 52 95 46 3.7-6.1 1719/7534=18...(7) H SER 90 + QD2 LEU 59 OK 22 56 75 51 4.3-6.4 7568/2.1=27, ~7572=18...(5) H LEU 58 + QD1 LEU 55 OK 20 52 55 71 4.6-6.6 8573/4.0=52, 7020/2.1=11...(10) H LEU 58 - QD2 LEU 59 poor 19 56 45 77 3.2-6.2 271/4.6=54, 7052/2.1=24...(5) H LEU 91 - QD1 LEU 55 poor 11 56 95 21 3.5-6.6 6165/7534=10...(5) H LEU 91 - QD1 LEU 117 lone 11 97 100 11 4.6-5.8 1221/7606=3, 4.0/3250=3...(4) H LEU 126 - QD2 LEU 59 far 3 58 5 - 5.6-10.4 H SER 90 - QD1 LEU 117 far 0 93 0 - 6.2-7.5 H ASN 118 - QD2 LEU 59 far 0 65 0 - 6.2-10.5 H ASN 118 - QD1 LEU 55 far 0 61 0 - 6.7-9.6 H LEU 126 - QD1 LEU 117 far 0 96 0 - 7.9-12.2 H LEU 126 - QD1 LEU 55 far 0 54 0 - 9.5-16.7 H ASN 118 - QD1 LEU 27 far 0 62 0 - 9.8-13.0 H LEU 58 - QD1 LEU 27 far 0 53 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 5910 from cnoeabs.peaks (7.74, 1.13, 26.08 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 118 + QD2 LEU 117 OK 100 100 100 100 3.5-4.9 599/3.1=77, 601/2.1=63...(16) H LEU 58 + QD2 LEU 117 OK 68 93 85 86 4.4-7.6 8573/7009=51...(8) H LEU 91 - QD2 LEU 117 far 15 97 15 - 5.9-7.8 H SER 90 - QD2 LEU 117 far 0 93 0 - 7.3-8.9 H LEU 126 - QD2 LEU 117 far 0 96 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 5911 from cnoeabs.peaks (7.60, 3.55, 56.04 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 119 + HA ASN 118 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 57 - HA ASN 118 far 0 100 0 - 8.3-10.2 H GLU 56 - HA ASN 118 far 0 71 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 5912 from cnoeabs.peaks (7.60, 0.82, 37.24 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 119 + HB2 ASN 118 OK 100 100 100 100 2.5-4.3 606/1.8=94, 4.6=83...(11) H ARG 57 - HB2 ASN 118 far 0 100 0 - 8.4-12.6 H SER 113 - HB2 ASN 118 far 0 87 0 - 9.5-11.3 H GLU 56 - HB2 ASN 118 far 0 71 0 - 9.9-13.7 Violated in 1 structures by 0.00 A. Peak 5913 from cnoeabs.peaks (7.60, 2.35, 37.24 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 119 + HB3 ASN 118 OK 100 100 100 100 2.5-3.8 606=100, 5912/1.8=71...(6) H SER 113 - HB3 ASN 118 far 0 87 0 - 9.1-11.8 H ARG 57 - HB3 ASN 118 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 5914 from cnoeabs.peaks (8.65, 3.83, 59.51 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA LYS 119 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 117 - HA LYS 119 far 0 97 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 5915 from cnoeabs.peaks (8.65, 1.88, 32.09 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 120 + HB2 LYS 119 OK 100 100 100 100 2.2-2.5 611=100, 612/1.8=75...(18) H LEU 117 + HB2 LYS 119 OK 80 97 95 87 4.4-5.3 595/8457=37, 3.6/6251=30...(13) Violated in 0 structures by 0.00 A. Peak 5916 from cnoeabs.peaks (8.65, 1.94, 32.09 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HB3 LYS 119 OK 100 100 100 100 2.7-3.4 612=100, 611/1.8=76...(15) H LEU 117 - HB3 LYS 119 far 0 97 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 5917 from cnoeabs.peaks (8.65, 1.46, 24.55 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + HG2 LYS 119 OK 100 100 100 100 4.3-5.0 612/2.9=90, 611/2.9=89...(16) H LEU 117 + HG2 LYS 119 OK 82 97 90 94 5.3-7.0 3.6/7982=50...(12) H ASN 12 - HG2 LYS 119 far 0 85 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 5918 from cnoeabs.peaks (8.65, 1.32, 24.55 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 120 + HG3 LYS 119 OK 100 100 100 100 4.4-5.0 614=100, 612/2.9=85...(15) H LEU 117 - HG3 LYS 119 far 10 97 10 - 5.4-7.9 H ASN 106 - HG3 LYS 46 far 0 75 0 - 8.0-10.8 H ASN 106 - HG2 LYS 46 far 0 75 0 - 9.6-12.3 Violated in 13 structures by 0.07 A. Peak 5920 from cnoeabs.peaks (8.65, 1.60, 28.93 ppm; 4.56 A): 4 out of 5 assignments used, quality = 1.00: * H VAL 120 + HD3 LYS 119 OK 100 100 100 100 4.2-6.0 612/3.7=70, 611/3.7=69...(13) H VAL 120 + HD2 LYS 119 OK 90 100 90 100 4.3-6.2 612/3.7=70, 611/3.7=69...(13) H LEU 117 + HD3 LYS 119 OK 32 97 40 83 4.6-7.8 5915/3.7=31, 3.6/7983=27...(9) H LEU 117 + HD2 LYS 119 OK 20 97 25 84 4.6-8.0 5915/3.7=31, 3.6/7983=27...(9) H ASN 12 - HD3 LYS 119 far 0 85 0 - 9.5-14.8 Violated in 2 structures by 0.01 A. Peak 5921 from cnoeabs.peaks (8.65, 2.86, 41.91 ppm; 4.85 A): 4 out of 5 assignments used, quality = 1.00: H VAL 120 + HE3 LYS 119 OK 99 100 100 99 4.6-6.2 612/4.9=59, 611/4.9=58...(12) * H VAL 120 + HE2 LYS 119 OK 99 100 100 99 4.7-6.2 612/4.9=59, 611/4.9=58...(12) H LEU 117 + HE2 LYS 119 OK 44 97 55 83 4.8-7.1 595/8606=32, 5915/4.9=26...(9) H LEU 117 + HE3 LYS 119 OK 36 97 45 83 5.1-7.7 595/8606=32, 5915/4.9=26...(9) H ASN 12 - HE2 LYS 119 far 0 85 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 5923 from cnoeabs.peaks (7.69, 4.08, 64.53 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HA VAL 120 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5924 from cnoeabs.peaks (7.69, 2.30, 31.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HB VAL 120 OK 100 100 100 100 3.7-4.0 621=100, 5926/2.1=83...(10) Violated in 0 structures by 0.00 A. Peak 5925 from cnoeabs.peaks (7.69, 1.03, 21.06 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG1 VAL 120 OK 100 100 100 100 3.8-4.1 3.9=100 Violated in 2 structures by 0.01 A. Peak 5926 from cnoeabs.peaks (7.69, 1.12, 21.17 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG2 VAL 120 OK 100 100 100 100 1.9-2.2 623=94, 621/2.1=62...(18) Violated in 0 structures by 0.00 A. Peak 5927 from cnoeabs.peaks (7.65, 4.41, 62.70 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + HA THR 121 OK 100 100 100 100 3.5-3.6 3.6=100 HD21 ASN 108 - HA SER 113 far 0 45 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 5928 from cnoeabs.peaks (7.65, 4.56, 69.65 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + HB THR 121 OK 100 100 100 100 3.3-4.1 626=100, 627/2.1=94...(8) H GLU 56 - HB THR 121 far 0 57 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 5929 from cnoeabs.peaks (7.65, 1.38, 22.16 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + QG2 THR 121 OK 100 100 100 100 3.3-3.8 627=100, 624/1399=71...(12) H GLU 56 - QG2 THR 121 far 0 57 0 - 6.9-9.1 Violated in 4 structures by 0.00 A. Peak 5930 from cnoeabs.peaks (8.16, 4.27, 53.98 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA ALA 122 OK 100 100 100 100 3.4-3.5 629=100, 630/2.1=75...(4) Violated in 1 structures by 0.00 A. Peak 5931 from cnoeabs.peaks (8.16, 1.41, 18.59 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + QB ALA 122 OK 100 100 100 100 2.7-3.0 630=100, 629/2.1=67...(8) Violated in 0 structures by 0.00 A. Peak 5932 from cnoeabs.peaks (7.78, 4.63, 54.44 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HA ASP 123 OK 100 100 100 100 3.3-3.5 634=100, 633/3.0=54...(7) Violated in 20 structures by 0.14 A. Peak 5933 from cnoeabs.peaks (7.78, 2.75, 40.70 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB2 ASP 123 OK 100 100 100 100 2.9-3.7 635=100, 636/1.8=83...(6) Violated in 0 structures by 0.00 A. Peak 5934 from cnoeabs.peaks (7.78, 2.66, 40.70 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB3 ASP 123 OK 100 100 100 100 3.7-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 5935 from cnoeabs.peaks (8.32, 4.14, 62.07 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 125 + HA ILE 124 OK 98 100 100 98 3.4-3.5 638=76, 1527/3.0=45...(10) H SER 74 - HA SER 78 far 0 42 0 - 8.1-8.8 Violated in 20 structures by 0.42 A. Peak 5936 from cnoeabs.peaks (8.32, 1.98, 38.44 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + HB ILE 124 OK 100 100 100 100 3.0-3.1 639=100, 640/2.1=80...(12) Violated in 0 structures by 0.00 A. Peak 5937 from cnoeabs.peaks (8.32, 0.96, 17.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + QG2 ILE 124 OK 100 100 100 100 3.8-3.8 640=100, 5935/5337=69...(11) H THR 62 - QG2 ILE 124 far 0 100 0 - 9.4-13.2 Violated in 20 structures by 0.03 A. Peak 5938 from cnoeabs.peaks (8.32, 1.55, 27.37 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 125 + HG12 ILE 124 OK 100 100 100 100 4.2-4.4 641=100, 1527/1413=86...(10) H ILE 22 - HG2 ARG 57 far 0 37 0 - 7.7-9.8 H THR 62 - HG2 ARG 57 far 0 55 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 5939 from cnoeabs.peaks (8.32, 1.24, 27.37 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + HG13 ILE 124 OK 100 100 100 100 4.9-5.1 5935/5339=91...(9) Violated in 20 structures by 0.08 A. Peak 5940 from cnoeabs.peaks (8.32, 0.89, 13.31 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 125 + QD1 ILE 124 OK 100 100 100 100 4.9-5.0 641/2.1=85, 640/3.2=83...(12) H CYS 87 - QD1 ILE 124 far 0 85 0 - 7.9-10.1 H THR 62 - QD1 ILE 124 far 0 100 0 - 8.4-11.4 Violated in 11 structures by 0.01 A. Peak 5941 from cnoeabs.peaks (7.72, 3.95, 45.33 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 126 + HA2 GLY 125 OK 98 100 100 98 2.7-3.5 3.6=92, 644/3.0=60, 645/1.8=41 H LEU 126 + HA3 GLY 125 OK 98 100 100 98 2.8-3.6 3.6=92, 644/3.0=60, 645/1.8=41 H LEU 58 - HA2 GLY 25 far 0 50 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 5942 from cnoeabs.peaks (7.72, 3.95, 45.33 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: H LEU 126 + HA2 GLY 125 OK 98 100 100 98 2.7-3.5 3.6=92, 644/3.0=60, 645/1.8=41 * H LEU 126 + HA3 GLY 125 OK 98 100 100 98 2.8-3.6 3.6=92, 644/3.0=60, 645/1.8=41 H LEU 58 - HA2 GLY 25 far 0 50 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 5944 from cnoeabs.peaks (8.45, 4.21, 60.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 16 + HA SER 13 OK 99 100 100 99 3.5-4.2 1536=53, 34/5949=52...(11) H LEU 51 - HA VAL 26 far 0 64 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 5945 from cnoeabs.peaks (2.08, 4.21, 60.93 ppm; 3.55 A): 3 out of 9 assignments used, quality = 0.86: * HB2 GLN 16 + HA SER 13 OK 63 100 70 90 3.0-5.8 3.0/8181=36, 3.0/8182=34...(8) HB3 GLN 16 + HA SER 13 OK 40 100 45 90 3.1-5.7 3.0/8181=36, 3.0/8182=34...(7) HB2 GLU 15 + HA SER 13 OK 37 99 60 62 4.5-6.7 5445/5944=31...(7) HB2 ARG 57 - HA VAL 26 far 0 98 0 - 5.7-8.6 HB2 LEU 114 - HA SER 13 far 0 100 0 - 6.7-8.6 HG3 PRO 37 - HA SER 13 far 0 60 0 - 6.9-8.0 HG LEU 21 - HA VAL 26 far 0 99 0 - 8.0-8.7 HB3 GLU 38 - HA SER 13 far 0 85 0 - 9.2-11.7 HG LEU 21 - HA SER 13 far 0 100 0 - 9.4-10.9 Violated in 11 structures by 0.24 A. Peak 5946 from cnoeabs.peaks (4.21, 2.08, 28.51 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 13 + HB2 GLN 16 OK 87 100 90 97 3.0-5.8 8181/3.0=46, 5945=45...(8) HA SER 13 + HB3 GLN 16 OK 87 100 90 96 3.1-5.7 8181/3.0=46, 8182/3.0=43...(7) HA THR 17 + HB2 GLN 16 OK 74 85 90 97 4.1-5.6 3.0/5450=29, ~39=24...(23) HA THR 17 + HB3 GLN 16 OK 54 85 65 97 4.4-5.6 3.0/5450=29, ~39=24...(23) Violated in 0 structures by 0.00 A. Peak 5947 from cnoeabs.peaks (2.08, 4.21, 60.93 ppm; 3.55 A): 3 out of 8 assignments used, quality = 0.86: HB2 GLN 16 + HA SER 13 OK 63 100 70 90 3.0-5.8 3.0/8181=36, 3.0/8182=34...(8) * HB3 GLN 16 + HA SER 13 OK 40 100 45 90 3.1-5.7 3.0/8181=36, 3.0/8182=34...(7) HB2 GLU 15 + HA SER 13 OK 37 99 60 62 4.5-6.7 5445/5944=32...(7) HB2 ARG 57 - HA VAL 26 far 0 97 0 - 5.7-8.6 HB2 LEU 114 - HA SER 13 far 0 100 0 - 6.7-8.6 HG LEU 21 - HA VAL 26 far 0 99 0 - 8.0-8.7 HB3 GLU 38 - HA SER 13 far 0 83 0 - 9.2-11.7 HG LEU 21 - HA SER 13 far 0 100 0 - 9.4-10.9 Violated in 11 structures by 0.24 A. Peak 5948 from cnoeabs.peaks (4.21, 2.08, 28.51 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HA SER 13 + HB2 GLN 16 OK 87 100 90 97 3.0-5.8 8181/3.0=46, 5945=45...(8) * HA SER 13 + HB3 GLN 16 OK 87 100 90 96 3.1-5.7 8181/3.0=46, 8182/3.0=43...(7) HA THR 17 + HB2 GLN 16 OK 74 85 90 97 4.1-5.6 3.0/5451=29, ~39=24...(23) HA THR 17 + HB3 GLN 16 OK 54 85 65 97 4.4-5.6 3.0/5451=29, ~39=24...(23) Violated in 0 structures by 0.00 A. Peak 5949 from cnoeabs.peaks (7.99, 4.21, 60.93 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: * H THR 17 + HA SER 13 OK 99 100 100 99 3.8-4.5 34/5944=63, 1541=52...(10) H THR 116 - HA SER 13 far 0 73 0 - 7.3-9.8 H THR 19 - HA SER 13 far 0 73 0 - 8.2-9.0 H LEU 114 - HA SER 13 far 0 78 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 5951 from cnoeabs.peaks (7.99, 4.02, 55.48 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HA ALA 14 OK 100 100 100 100 3.0-3.6 820/5952=64, 1540=51...(17) H THR 19 - HA ALA 14 far 0 73 0 - 6.4-7.2 H LEU 114 - HA ALA 14 far 0 78 0 - 7.2-8.1 H THR 116 - HA ALA 14 far 0 73 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5952 from cnoeabs.peaks (4.33, 4.02, 55.48 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + HA ALA 14 OK 100 100 100 100 2.0-2.5 2.1/6295=58...(14) HA PHE 40 - HA ALA 14 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 5953 from cnoeabs.peaks (4.02, 4.33, 67.65 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 14 + HB THR 17 OK 100 100 100 100 2.0-2.5 5952=100, 6295/2.1=73...(14) HA GLN 16 + HB THR 17 OK 89 97 95 97 5.6-5.8 3.6/820=71, 5960/44=45...(12) HD3 PRO 37 - HB THR 17 far 0 78 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 5954 from cnoeabs.peaks (8.59, 4.02, 55.48 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HA ALA 14 OK 100 100 100 100 3.7-4.4 44/5952=68, 1432/5951=66...(9) Violated in 0 structures by 0.00 A. Peak 5956 from cnoeabs.peaks (8.59, 3.85, 60.09 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 18 + HA GLU 15 OK 99 100 100 99 3.5-4.1 825/6319=67, 826/6320=53...(8) H ILE 34 - HA GLU 15 far 0 100 0 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 5957 from cnoeabs.peaks (2.36, 3.85, 60.09 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 15 + HA GLU 15 OK 97 97 100 100 2.2-3.8 1923=65, 1.8/1909=65...(16) * HB VAL 18 + HA GLU 15 OK 94 100 100 94 2.9-4.1 2.1/6319=51, 2.1/6320=44...(11) HG2 MET 11 - HA GLU 15 far 0 83 0 - 7.0-12.0 Violated in 2 structures by 0.00 A. Peak 5958 from cnoeabs.peaks (3.85, 2.36, 31.57 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 15 + HB VAL 18 OK 99 100 100 99 2.9-4.1 6319/2.1=68, 6320/2.1=61...(12) HA THR 19 + HB VAL 18 OK 98 99 100 99 4.0-4.4 3.0/48=65, 6372/2.1=58...(12) HB2 SER 13 - HG2 MET 11 far 0 40 0 - 5.8-10.7 HA THR 33 - HB VAL 18 far 0 97 0 - 6.0-9.4 HA GLU 15 - HG2 MET 11 far 0 58 0 - 7.0-12.0 HB THR 33 - HB VAL 18 far 0 96 0 - 8.4-11.7 HB2 SER 13 - HB VAL 18 far 0 81 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 5959 from cnoeabs.peaks (8.02, 3.85, 60.09 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H THR 19 + HA GLU 15 OK 99 100 100 99 4.2-5.3 49/6319=66, 50/6320=63...(7) H THR 17 + HA GLU 15 OK 71 73 100 97 4.1-5.0 34/3.6=53, 4.7/5956=50...(8) Violated in 0 structures by 0.00 A. Peak 5960 from cnoeabs.peaks (8.59, 4.03, 58.89 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + HA GLN 16 OK 100 100 100 100 3.7-4.3 1432/3.6=79, 46/1550=69...(13) H ILE 34 - HA GLN 16 far 0 100 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 5961 from cnoeabs.peaks (8.02, 4.03, 58.89 ppm; 3.83 A): 3 out of 4 assignments used, quality = 1.00: * H THR 19 + HA GLN 16 OK 98 100 100 98 3.3-3.9 1550=79, 829/5963=54...(11) H THR 17 + HA GLN 16 OK 73 73 100 100 3.4-3.6 3.6=100 H SER 112 + HA LYS 109 OK 32 42 100 76 3.8-4.4 1754/3.6=39, 1755=34...(6) H THR 116 - HA LYS 109 far 0 50 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 5962 from cnoeabs.peaks (4.25, 4.03, 58.89 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 19 + HA GLN 16 OK 97 100 100 97 3.3-3.9 5963=78, 2.1/6378=51...(9) HA THR 17 + HA GLN 16 OK 82 93 100 88 4.8-4.9 3.5/5960=31...(15) HA GLU 94 - HA LYS 109 far 0 32 0 - 8.6-10.2 Violated in 16 structures by 0.09 A. Peak 5963 from cnoeabs.peaks (4.03, 4.25, 68.61 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.97: * HA GLN 16 + HB THR 19 OK 97 100 100 97 3.3-3.9 6378/2.1=60, 5962=54...(8) HA ALA 14 - HB THR 19 far 0 97 0 - 8.3-9.2 HD3 PRO 37 - HB THR 19 far 0 97 0 - 9.3-12.4 Violated in 3 structures by 0.00 A. Peak 5964 from cnoeabs.peaks (8.28, 4.03, 58.89 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA GLN 16 OK 100 100 100 100 4.0-4.5 1556=100, 5462/5963=73...(10) H ILE 22 - HA GLN 16 far 0 73 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 5966 from cnoeabs.peaks (8.28, 4.23, 67.21 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA THR 17 OK 100 100 100 100 3.4-3.9 833/5967=62, 834/5969=60...(15) H ILE 22 - HA THR 17 far 4 73 5 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 5967 from cnoeabs.peaks (3.70, 4.23, 67.21 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 20 + HA THR 17 OK 100 100 100 100 2.2-3.9 1.8/5969=74, 5968=71...(11) HD3 PRO 30 - HA THR 17 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 5968 from cnoeabs.peaks (4.23, 3.70, 28.23 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB2 TRP 20 OK 100 100 100 100 2.2-3.9 5967=88, 5969/1.8=69...(11) HB THR 19 + HB2 TRP 20 OK 40 93 50 86 4.4-6.2 5462/833=65, ~6379=39...(6) HA ILE 22 - HB2 TRP 20 far 0 85 0 - 7.6-8.6 HA SER 13 - HB2 TRP 20 far 0 85 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 5969 from cnoeabs.peaks (3.22, 4.23, 67.21 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HA THR 17 OK 100 100 100 100 2.1-3.5 1.8/5967=83, 5970=78...(11) Violated in 0 structures by 0.00 A. Peak 5970 from cnoeabs.peaks (4.23, 3.22, 28.23 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB3 TRP 20 OK 100 100 100 100 2.1-3.5 5969=78, 5967/1.8=73...(11) HB THR 19 + HB3 TRP 20 OK 28 93 35 86 4.7-6.2 5462/834=65, ~6379=39...(6) HA ILE 22 - HB3 TRP 20 far 0 85 0 - 7.4-8.7 HA SER 13 - HB3 TRP 20 far 0 85 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 5973 from cnoeabs.peaks (8.21, 3.48, 68.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA VAL 18 OK 100 100 100 100 3.4-4.5 1560=100, 2126/6359=62...(10) Violated in 1 structures by 0.00 A. Peak 5974 from cnoeabs.peaks (1.93, 3.48, 68.10 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 21 + HA VAL 18 OK 100 100 100 100 2.9-4.1 5975=69, 3.1/6359=67...(16) HB ILE 22 - HA VAL 18 far 13 89 15 - 5.5-7.2 HB3 PRO 30 - HA VAL 18 far 0 81 0 - 7.9-12.1 HB2 GLU 28 - HA VAL 18 far 0 78 0 - 8.9-11.1 HB2 GLU 38 - HA VAL 18 far 0 92 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5975 from cnoeabs.peaks (3.48, 1.93, 41.51 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 18 + HB2 LEU 21 OK 100 100 100 100 2.9-4.1 5974=94, 6359/3.1=65...(16) HA LEU 84 + HB2 LEU 84 OK 45 45 100 100 2.3-3.0 3.0=100 HB2 SER 44 - HB2 LEU 21 far 0 76 0 - 5.7-8.3 HB3 SER 44 - HB2 LEU 21 far 0 87 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 5976 from cnoeabs.peaks (1.05, 3.48, 68.10 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + HA VAL 18 OK 100 100 100 100 4.6-5.7 1.8/5974=92, 3.1/6359=81...(15) HG13 ILE 34 - HA VAL 18 far 5 95 5 - 5.2-10.2 QG2 THR 33 - HA VAL 18 far 0 100 0 - 8.2-11.6 QD2 LEU 101 - HA VAL 18 far 0 87 0 - 9.5-11.3 Violated in 16 structures by 0.29 A. Peak 5977 from cnoeabs.peaks (3.48, 1.05, 41.51 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + HB3 LEU 21 OK 100 100 100 100 4.6-5.7 5976=100, 5974/1.8=94...(15) HB2 SER 44 - HB3 LEU 21 poor 16 76 50 41 5.7-8.3 ~6417=16, 6829/6404=11...(5) HB3 SER 44 - HB3 LEU 21 far 4 87 5 - 6.5-7.9 Violated in 12 structures by 0.18 A. Peak 5978 from cnoeabs.peaks (8.30, 3.48, 68.10 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA VAL 18 OK 100 100 100 100 3.9-5.1 1566=86, 65/1560=66...(10) H TRP 20 + HA VAL 18 OK 71 73 100 96 4.0-4.5 4.7/1560=53, 1554/3.0=47...(11) Violated in 0 structures by 0.00 A. Peak 5980 from cnoeabs.peaks (8.30, 3.84, 66.74 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA THR 19 OK 100 100 100 100 3.3-4.0 1565=100, 72/1571=55...(13) H TRP 20 + HA THR 19 OK 73 73 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5981 from cnoeabs.peaks (1.91, 3.84, 66.74 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.99: * HB ILE 22 + HA THR 19 OK 96 100 100 96 2.6-3.4 5982=54, 74/1571=36...(12) HB2 LYS 119 + HA THR 116 OK 63 64 100 99 2.0-2.8 7990/3.2=44, 1.8/5211=39...(20) HB2 LEU 21 - HA THR 19 poor 18 89 20 - 4.9-5.8 HG LEU 58 - HA THR 116 far 0 66 0 - 8.2-11.8 HB2 GLU 28 - HA THR 19 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 5982 from cnoeabs.peaks (3.84, 1.91, 38.29 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: * HA THR 19 + HB ILE 22 OK 98 100 100 98 2.6-3.4 5981=60, 1571/74=45...(12) HB3 SER 29 + HB ILE 22 OK 36 57 65 97 4.7-6.5 ~6433=33, ~6573=32...(17) HA GLU 15 - HB ILE 22 far 0 99 0 - 9.0-11.1 HA THR 33 - HB ILE 22 far 0 87 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 5983 from cnoeabs.peaks (8.74, 3.84, 66.74 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + HA THR 19 OK 100 100 100 100 3.7-4.7 1571=100, 72/1565=81...(8) H GLU 15 - HA THR 19 far 0 71 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5985 from cnoeabs.peaks (8.74, 4.60, 59.75 ppm; 6.02 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA TRP 20 OK 100 100 100 100 3.8-4.2 1570=100, 857/5986=98...(6) Violated in 0 structures by 0.00 A. Peak 5986 from cnoeabs.peaks (4.51, 4.60, 59.75 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.96: * HB THR 23 + HA TRP 20 OK 96 100 100 96 3.6-4.9 5987=62, 2.1/8199=45...(9) HA LEU 27 - HA TRP 20 far 0 81 0 - 10.0-10.8 Violated in 20 structures by 1.07 A. Peak 5987 from cnoeabs.peaks (4.60, 4.51, 68.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HB THR 23 OK 100 100 100 100 3.6-4.9 5986=100, 8199/2.1=63...(9) Violated in 16 structures by 0.55 A. Peak 5990 from cnoeabs.peaks (8.09, 3.38, 57.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA LEU 21 OK 100 100 100 100 3.3-3.6 1574=100, 861/5991=68...(11) Violated in 0 structures by 0.00 A. Peak 5991 from cnoeabs.peaks (1.51, 3.38, 57.72 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + HA LEU 21 OK 100 100 100 100 2.1-3.4 5992=77, 1.8/5993=71...(14) HB3 LEU 114 - HA LEU 21 far 0 99 0 - 6.7-9.0 HB3 LEU 58 - HA LEU 21 far 0 85 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5992 from cnoeabs.peaks (3.38, 1.51, 43.84 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 21 + HB2 LEU 24 OK 100 100 100 100 2.1-3.4 5991=100, 5993/1.8=82...(14) HA VAL 50 - HB2 LEU 24 far 0 99 0 - 7.3-9.2 HA2 GLY 86 - HB3 LEU 58 far 0 29 0 - 9.0-13.4 HA LEU 21 - HB3 LEU 58 far 0 55 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5993 from cnoeabs.peaks (1.22, 3.38, 57.72 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + HA LEU 21 OK 100 100 100 100 2.0-4.4 1.8/5991=83, 5994=78...(13) QG2 VAL 18 - HA LEU 21 far 0 95 0 - 7.0-7.8 Violated in 1 structures by 0.00 A. Peak 5994 from cnoeabs.peaks (3.38, 1.22, 43.84 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 21 + HB3 LEU 24 OK 100 100 100 100 2.0-4.4 5993=100, 5991/1.8=91...(14) HA VAL 50 - HB3 LEU 24 far 0 99 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 5995 from cnoeabs.peaks (8.09, 4.21, 64.47 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA ILE 22 OK 100 100 100 100 4.1-4.5 1572=100, 1438/3.6=91...(10) Violated in 0 structures by 0.00 A. Peak 5996 from cnoeabs.peaks (8.09, 4.14, 65.35 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA PRO 37 OK 100 100 100 100 3.8-4.5 1447/3.6=87...(7) H THR 33 - HA PRO 37 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5997 from cnoeabs.peaks (8.49, 4.14, 65.35 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HA PRO 37 OK 100 100 100 100 3.1-3.4 1581=100, 937/5998=55...(16) H SER 13 - HA PRO 37 far 0 96 0 - 9.0-10.0 H LYS 31 - HA PRO 37 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5998 from cnoeabs.peaks (2.90, 4.14, 65.35 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + HA PRO 37 OK 100 100 100 100 2.2-4.0 5999=76, 1.8/6000=72...(12) HE3 LYS 32 - HA PRO 37 far 0 63 0 - 5.7-15.5 HE2 LYS 32 - HA PRO 37 far 0 65 0 - 6.0-15.8 HB3 ASN 12 - HA PRO 37 far 0 97 0 - 6.8-9.6 Violated in 2 structures by 0.01 A. Peak 5999 from cnoeabs.peaks (4.14, 2.90, 39.72 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 37 + HB2 PHE 40 OK 100 100 100 100 2.2-4.0 5998=100, 6000/1.8=83...(12) HA ALA 98 - HB2 ASP 100 far 0 98 0 - 6.3-7.1 HA ASN 108 - HB2 ASP 100 far 0 99 0 - 7.0-8.3 HB2 SER 113 - HB2 ASP 100 far 0 96 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 6000 from cnoeabs.peaks (3.35, 4.14, 65.35 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HA PRO 37 OK 100 100 100 100 2.4-4.0 6001=87, 1.8/5998=77...(12) Violated in 2 structures by 0.01 A. Peak 6001 from cnoeabs.peaks (4.14, 3.35, 39.72 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HB3 PHE 40 OK 100 100 100 100 2.4-4.0 6000=100, 5998/1.8=83...(12) Violated in 0 structures by 0.00 A. Peak 6002 from cnoeabs.peaks (8.54, 4.14, 65.35 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA PRO 37 OK 99 100 100 99 3.7-4.5 1587=76, 161/1581=58...(10) H GLU 38 + HA PRO 37 OK 81 81 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6003 from cnoeabs.peaks (8.49, 3.76, 61.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 40 + HA GLU 38 OK 100 100 100 100 4.1-4.2 1579=84, 1448/153=63...(14) H SER 13 - HA GLU 38 far 0 96 0 - 6.7-8.8 Violated in 20 structures by 0.22 A. Peak 6004 from cnoeabs.peaks (8.54, 3.76, 61.13 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA GLU 38 OK 99 100 100 99 3.4-4.3 1586=67, 944/6005=49...(15) H GLU 38 + HA GLU 38 OK 81 81 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6005 from cnoeabs.peaks (1.98, 3.76, 61.13 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.74: * HB2 LEU 41 + HA GLU 38 OK 74 100 75 98 4.1-6.0 1.8/6008=43, 944/1586=42...(19) HG LEU 45 - HA GLU 38 far 0 97 0 - 7.4-10.4 HG LEU 114 - HA GLU 38 far 0 100 0 - 7.6-9.0 HB2 LYS 46 - HA GLU 38 far 0 92 0 - 10.0-12.2 Violated in 20 structures by 1.23 A. Peak 6006 from cnoeabs.peaks (3.76, 1.98, 41.64 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 38 + HB2 LEU 41 OK 100 100 100 100 4.1-6.0 6005=100, 6008/1.8=75...(20) HA LEU 54 + HB2 LEU 55 OK 46 59 100 78 5.6-5.8 3.6/1026=54, 6071/4.2=32...(5) HA CYS 87 - HB2 LEU 55 far 3 64 5 - 5.5-7.7 HB3 SER 90 - HB2 LEU 55 far 0 38 0 - 6.8-9.5 HB3 SER 13 - HB2 LEU 41 far 0 99 0 - 8.8-11.5 HA LEU 54 - HB2 LEU 41 far 0 97 0 - 10.0-12.6 Violated in 10 structures by 0.09 A. Peak 6007 from cnoeabs.peaks (1.66, 3.76, 61.13 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 41 + HA GLU 38 OK 100 100 100 100 2.5-5.0 1.8/6005=88, 6008=65...(19) HB3 GLN 42 + HA GLU 38 OK 42 83 60 85 4.3-6.9 4.0/1593=46...(10) HG3 GLN 42 - HA GLU 38 poor 12 60 20 - 4.5-8.0 HB ILE 34 - HA GLU 38 far 0 98 0 - 8.1-9.2 HG LEU 27 - HA GLU 38 far 0 100 0 - 10.0-12.4 Violated in 1 structures by 0.01 A. Peak 6008 from cnoeabs.peaks (3.76, 1.66, 41.64 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + HB3 LEU 41 OK 100 100 100 100 2.5-5.0 6005/1.8=98, 6007=70...(20) HB3 SER 13 - HB3 LEU 41 far 0 99 0 - 8.2-10.9 HD2 PRO 30 - HB3 LEU 41 far 0 99 0 - 9.1-13.1 Violated in 1 structures by 0.01 A. Peak 6009 from cnoeabs.peaks (8.05, 3.76, 61.13 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HA GLU 38 OK 100 100 100 100 3.7-4.6 1593=100, 1450/1586=65...(15) H SER 112 - HA GLU 38 far 0 85 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6010 from cnoeabs.peaks (8.54, 3.60, 47.07 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA2 GLY 39 OK 100 100 100 100 4.4-5.0 1583=100, 1584/1.8=91...(13) H GLU 38 + HA2 GLY 39 OK 76 81 100 94 5.3-5.5 1447/2.9=77, ~153=54...(6) Violated in 0 structures by 0.00 A. Peak 6011 from cnoeabs.peaks (8.05, 3.60, 47.07 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA2 GLY 39 OK 100 100 100 100 3.6-4.5 1591=100, 1592/1.8=73...(12) Violated in 1 structures by 0.00 A. Peak 6012 from cnoeabs.peaks (0.92, 3.60, 47.07 ppm; 4.99 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + HA2 GLY 39 OK 100 100 100 100 2.7-5.6 6013=100, 1.8/6015=72...(10) QD1 LEU 41 + HA2 GLY 39 OK 52 92 60 94 4.4-7.4 4.3/1583=58, 4.9/1591=54...(10) QD2 LEU 41 + HA2 GLY 39 OK 24 63 40 94 4.0-7.5 4.3/1583=58, 4.9/1591=54...(11) QD2 LEU 27 - HA2 GLY 39 far 0 99 0 - 8.2-10.3 QD1 LEU 27 - HA2 GLY 39 far 0 98 0 - 8.9-10.5 Violated in 1 structures by 0.00 A. Peak 6013 from cnoeabs.peaks (3.60, 0.92, 27.10 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.99: * HA2 GLY 39 + HB2 GLN 42 OK 99 100 100 99 2.7-5.6 6015/1.8=65...(10) HA LEU 111 - HB2 GLN 42 far 0 100 0 - 6.8-10.0 HA2 GLY 48 - HB2 GLN 42 far 0 78 0 - 8.7-12.9 Violated in 2 structures by 0.09 A. Peak 6014 from cnoeabs.peaks (1.64, 3.60, 47.07 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HA2 GLY 39 OK 100 100 100 100 2.2-5.4 6015=85, 1.8/6013=84...(9) HB3 LEU 41 + HA2 GLY 39 OK 77 83 95 97 5.3-7.0 4.2/1591=60, 4.1/1583=59...(13) HG LEU 101 - HA2 GLY 39 far 0 89 0 - 9.7-11.4 HB ILE 34 - HA2 GLY 39 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6015 from cnoeabs.peaks (3.60, 1.64, 27.10 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.99: * HA2 GLY 39 + HB3 GLN 42 OK 99 100 100 99 2.2-5.4 6013/1.8=82...(9) HA2 GLY 48 - HG LEU 101 poor 18 30 75 79 4.7-6.7 ~6879=44, 6935/3106=33...(5) HA LEU 111 - HB3 GLN 42 far 0 100 0 - 6.9-10.1 HA2 GLY 48 - HB3 GLN 42 far 0 78 0 - 9.2-13.2 HA LEU 111 - HG LEU 101 far 0 45 0 - 9.6-10.4 HA2 GLY 39 - HG LEU 101 far 0 46 0 - 9.7-11.4 Violated in 4 structures by 0.09 A. Peak 6016 from cnoeabs.peaks (7.50, 3.60, 47.07 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + HA2 GLY 39 OK 100 100 100 100 3.8-4.5 1598=100, 1599/1.8=83...(8) H GLY 104 - HA2 GLY 39 far 0 81 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 6017 from cnoeabs.peaks (8.05, 4.34, 60.39 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA PHE 40 OK 100 100 100 100 4.3-5.2 1589=100, 1450/3.6=92...(8) Violated in 0 structures by 0.00 A. Peak 6018 from cnoeabs.peaks (7.50, 4.34, 60.39 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 43 + HA PHE 40 OK 99 100 100 99 3.6-4.2 1597=83, 959/6020=74...(6) Violated in 1 structures by 0.00 A. Peak 6019 from cnoeabs.peaks (1.34, 4.34, 60.39 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 43 + HA PHE 40 OK 100 100 100 100 2.1-3.3 6020=100, 959/6018=48...(8) QG2 THR 17 - HA PHE 40 far 0 100 0 - 7.8-9.4 HG3 LYS 46 - HA PHE 40 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 6020 from cnoeabs.peaks (4.34, 1.34, 17.95 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + QB ALA 43 OK 100 100 100 100 2.1-3.3 6019=98, 6018/959=48...(8) HB THR 17 - QB ALA 43 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6023 from cnoeabs.peaks (7.95, 3.64, 57.53 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * H SER 44 + HA LEU 41 OK 100 100 100 100 3.2-3.7 1603=100, 963/6027=62...(16) H ASP 47 - HA LEU 41 far 0 73 0 - 7.8-9.1 H LEU 114 - HA LEU 41 far 0 73 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6024 from cnoeabs.peaks (3.46, 3.64, 57.53 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + HA LEU 41 OK 100 100 100 100 3.0-4.8 6025=94, 1.8/6027=78...(8) HA VAL 18 + HA LEU 41 OK 66 76 95 92 4.5-5.9 3.2/6748=62, ~8401=27...(10) HD2 PRO 37 - HA LEU 41 far 0 65 0 - 9.0-10.1 Violated in 2 structures by 0.02 A. Peak 6025 from cnoeabs.peaks (3.64, 3.46, 62.81 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 41 + HB2 SER 44 OK 97 100 100 97 3.0-4.8 6024=60, 1603/962=60...(9) HA LYS 46 - HB2 SER 44 far 0 99 0 - 7.3-8.7 Violated in 3 structures by 0.05 A. Peak 6026 from cnoeabs.peaks (3.50, 3.64, 57.53 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA LEU 41 OK 100 100 100 100 2.5-4.0 6027=92, 1.8/6025=69...(11) HA VAL 18 + HA LEU 41 OK 77 87 95 94 4.5-5.9 3.2/6748=58...(10) Violated in 0 structures by 0.00 A. Peak 6027 from cnoeabs.peaks (3.64, 3.50, 62.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 41 + HB3 SER 44 OK 98 100 100 98 2.5-4.0 1603/963=58, 6026=56...(11) HA LYS 46 - HB3 SER 44 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6030 from cnoeabs.peaks (7.78, 3.21, 60.03 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA GLN 42 OK 100 100 100 100 3.1-4.0 1607=100, 4.0/6032=77...(11) H GLY 48 - HA GLN 42 far 0 89 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 6031 from cnoeabs.peaks (1.75, 3.21, 60.03 ppm; 3.82 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + HA GLN 42 OK 100 100 100 100 2.2-3.1 6032=100, 6839/6787=39...(19) HG2 GLN 42 + HA GLN 42 OK 99 99 100 100 3.1-4.2 3.9=97, 1.8/2852=74...(20) HB3 LYS 46 + HA GLN 42 OK 36 100 50 72 4.7-6.7 2844=20, 6856/1607=19...(9) Violated in 0 structures by 0.00 A. Peak 6032 from cnoeabs.peaks (3.21, 1.75, 43.18 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.88: * HA GLN 42 + HB2 LEU 45 OK 88 100 100 88 2.2-3.1 6787/6839=25...(19) HB3 PHE 83 - HB2 LEU 45 far 0 100 0 - 8.6-10.4 Violated in 1 structures by 0.00 A. Peak 6033 from cnoeabs.peaks (1.45, 3.21, 60.03 ppm; 5.18 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA GLN 42 OK 100 100 100 100 3.8-4.8 1.8/6032=100...(14) HB3 LEU 101 + HA GLN 42 OK 80 97 85 98 4.9-7.1 3.1/6787=86...(13) HD2 LYS 46 - HA GLN 42 far 15 99 15 - 5.1-9.0 QB ALA 14 - HA GLN 42 far 0 92 0 - 6.7-8.1 QB ALA 98 - HA GLN 42 far 0 65 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 6035 from cnoeabs.peaks (7.78, 3.92, 54.55 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA ALA 43 OK 100 100 100 100 3.9-4.9 1605=93, 6838/2.1=86...(11) H GLY 48 - HA ALA 43 far 0 89 0 - 7.1-9.2 Violated in 1 structures by 0.01 A. Peak 6037 from cnoeabs.peaks (7.57, 3.26, 68.05 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HA VAL 49 OK 100 100 100 100 3.1-4.1 1616=100, 1008/6041=56...(10) H CYS 76 - HA VAL 49 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 6038 from cnoeabs.peaks (2.45, 3.26, 68.05 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 52 + HA VAL 49 OK 100 100 100 100 2.9-4.5 6039=89, 1.8/6041=81...(14) Violated in 0 structures by 0.00 A. Peak 6039 from cnoeabs.peaks (3.26, 2.45, 27.40 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HB2 CYS 52 OK 100 100 100 100 2.9-4.5 6038=100, 6041/1.8=86...(14) Violated in 0 structures by 0.00 A. Peak 6040 from cnoeabs.peaks (3.12, 3.26, 68.05 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * HB3 CYS 52 + HA VAL 49 OK 100 100 100 100 2.4-5.6 6041=78, 1.8/6038=66...(14) HD3 ARG 53 + HA VAL 49 OK 27 81 35 95 3.8-6.9 6971/3.2=52, ~6968=44...(8) HB3 CYS 76 - HA VAL 49 far 0 100 0 - 7.6-9.9 HD3 ARG 57 - HA VAL 49 far 0 99 0 - 9.6-13.3 Violated in 12 structures by 0.29 A. Peak 6041 from cnoeabs.peaks (3.26, 3.12, 27.40 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HB3 CYS 52 OK 100 100 100 100 2.4-5.6 6040=79, 6038/1.8=78...(14) Violated in 11 structures by 0.17 A. Peak 6042 from cnoeabs.peaks (8.54, 3.26, 68.05 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA VAL 49 OK 100 100 100 100 3.4-5.0 1621=100, 8407/3030=79...(10) Violated in 0 structures by 0.00 A. Peak 6044 from cnoeabs.peaks (8.54, 3.39, 66.83 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA VAL 50 OK 100 100 100 100 3.0-4.1 1620=100, 4.0/6047=56...(17) Violated in 0 structures by 0.00 A. Peak 6045 from cnoeabs.peaks (1.74, 3.39, 66.83 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + HA VAL 50 OK 100 100 100 100 2.4-4.6 6046=100, 1.8/6047=85...(12) HB2 LEU 45 - HA VAL 50 far 0 96 0 - 7.8-9.4 HB VAL 66 - HA VAL 50 far 0 99 0 - 8.2-10.7 HB3 LEU 55 - HA VAL 50 far 0 73 0 - 8.6-9.5 HB3 LYS 46 - HA VAL 50 far 0 97 0 - 9.7-11.4 Violated in 2 structures by 0.01 A. Peak 6046 from cnoeabs.peaks (3.39, 1.74, 29.79 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HB2 ARG 53 OK 100 100 100 100 2.4-4.6 6045=96, 6047/1.8=84...(12) HA LEU 21 - HB2 ARG 53 far 0 99 0 - 7.4-8.9 Violated in 3 structures by 0.02 A. Peak 6047 from cnoeabs.peaks (2.02, 3.39, 66.83 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HA VAL 50 OK 100 100 100 100 2.6-5.3 6048=89, 1.8/6046=69...(14) HB2 GLU 56 - HA VAL 50 far 0 85 0 - 7.0-8.8 HB2 LEU 55 - HA VAL 50 far 0 78 0 - 7.7-8.8 HG3 PRO 70 - HA VAL 50 far 0 83 0 - 9.4-10.8 HB2 LYS 46 - HA VAL 50 far 0 71 0 - 9.5-11.5 Violated in 3 structures by 0.12 A. Peak 6048 from cnoeabs.peaks (3.39, 2.02, 29.79 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 50 + HB3 ARG 53 OK 100 100 100 100 2.6-5.3 6047=100, 6046/1.8=74...(13) HA VAL 50 - HB2 GLU 56 far 0 65 0 - 7.0-8.8 HA LEU 21 - HB3 ARG 53 far 0 99 0 - 7.2-8.5 HA2 GLY 86 - HB2 GLU 56 far 0 48 0 - 9.1-12.0 Violated in 3 structures by 0.09 A. Peak 6049 from cnoeabs.peaks (8.94, 3.39, 66.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA VAL 50 OK 100 100 100 100 3.8-4.6 1626=100, 1462/1620=75...(13) Violated in 0 structures by 0.00 A. Peak 6050 from cnoeabs.peaks (8.54, 3.56, 57.49 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HA LEU 51 OK 100 100 100 100 4.0-5.0 1461/3.6=92...(9) H GLY 86 - HA LEU 51 far 0 90 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6051 from cnoeabs.peaks (8.94, 3.56, 57.49 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA LEU 51 OK 100 100 100 100 3.2-4.0 1625=100, 1019/6052=61...(14) Violated in 0 structures by 0.00 A. Peak 6052 from cnoeabs.peaks (2.33, 3.56, 57.49 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 54 + HA LEU 51 OK 100 100 100 100 2.1-3.2 6053=88, 1.8/6055=71...(13) HB3 GLU 82 - HA LEU 51 far 0 98 0 - 7.5-10.1 HB2 GLU 82 - HA LEU 51 far 0 98 0 - 7.8-9.9 HG3 GLU 56 - HA LEU 51 far 0 92 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 6053 from cnoeabs.peaks (3.56, 2.33, 42.10 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 54 OK 100 100 100 100 2.1-3.2 6052=100, 6055/1.8=77...(13) HA2 GLY 48 - HB2 LEU 54 far 0 78 0 - 7.3-9.8 HA ASN 118 - HB2 LEU 54 far 0 97 0 - 8.7-9.9 HD2 PRO 60 - HB2 LEU 54 far 0 97 0 - 9.8-11.7 HB2 ASP 47 - HB2 LEU 54 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 6054 from cnoeabs.peaks (1.15, 3.56, 57.49 ppm; 4.29 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HA LEU 51 OK 100 100 100 100 2.9-4.8 6055=80, 1.8/6052=75...(13) QG2 VAL 50 + HA LEU 51 OK 71 81 100 88 5.4-5.4 2.1/8426=40, ~221=40...(11) QD2 LEU 117 + HA LEU 51 OK 52 81 85 75 4.6-7.5 8012/8425=38...(8) Violated in 0 structures by 0.00 A. Peak 6055 from cnoeabs.peaks (3.56, 1.15, 42.10 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 54 OK 100 100 100 100 2.9-4.8 6052/1.8=84, 8425/3.1=69...(13) HA ASN 118 - HB3 LEU 54 far 0 97 0 - 7.7-9.4 HA2 GLY 48 - HB3 LEU 54 far 0 78 0 - 7.9-11.0 HD2 PRO 60 - HB3 LEU 54 far 0 97 0 - 9.9-12.0 Violated in 1 structures by 0.01 A. Peak 6056 from cnoeabs.peaks (8.12, 3.56, 57.49 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA LEU 51 OK 100 100 100 100 4.1-5.0 1631=100, 243/1625=78...(12) HD22 ASN 79 - HA LEU 51 far 0 93 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6058 from cnoeabs.peaks (8.12, 4.22, 65.82 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA CYS 52 OK 100 100 100 100 3.3-4.2 1630=100, 1629/3.6=67...(10) HD22 ASN 79 - HA CYS 52 far 0 93 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 6059 from cnoeabs.peaks (2.00, 4.22, 65.82 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 55 + HA CYS 52 OK 100 100 100 100 2.5-4.1 6060=82, 8309/7146=73...(10) HB3 ARG 53 + HA CYS 52 OK 56 78 75 95 5.6-6.6 1012/3.6=38, 3.0/8284=30...(17) HG LEU 45 - HA CYS 52 far 0 60 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 6060 from cnoeabs.peaks (4.22, 2.00, 41.36 ppm; 4.87 A): 1 out of 11 assignments used, quality = 1.00: * HA CYS 52 + HB2 LEU 55 OK 100 100 100 100 2.5-4.1 7146/8309=79...(10) HA THR 17 - HB2 LEU 41 far 0 56 0 - 6.9-8.4 HA ILE 22 - HB2 LEU 41 far 0 63 0 - 8.5-12.3 HA VAL 66 - HB2 LEU 55 far 0 99 0 - 8.8-10.0 HA3 GLY 61 - HB2 LEU 55 far 0 63 0 - 9.0-10.4 HA3 GLY 48 - HB2 LEU 55 far 0 68 0 - 9.0-10.3 HB THR 19 - HB2 LEU 41 far 0 35 0 - 9.1-12.1 HA3 GLY 48 - HB2 LEU 41 far 0 37 0 - 9.5-12.1 HA VAL 26 - HB2 LEU 55 far 0 100 0 - 9.5-10.2 HA SER 13 - HB2 LEU 41 far 0 63 0 - 9.8-11.1 HA VAL 26 - HB2 LEU 41 far 0 64 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 6061 from cnoeabs.peaks (1.72, 4.22, 65.82 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + HA CYS 52 OK 100 100 100 100 3.6-5.5 6062=100, 1.8/6060=85...(8) HB2 ARG 53 + HA CYS 52 OK 29 73 40 98 5.6-6.6 1011/3.6=60, 3.0/8284=36...(16) Violated in 0 structures by 0.00 A. Peak 6062 from cnoeabs.peaks (4.22, 1.72, 41.36 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 52 + HB3 LEU 55 OK 100 100 100 100 3.6-5.5 6060/1.8=85, 6061=77...(8) HA3 GLY 48 - HB3 LEU 77 far 0 59 0 - 7.0-8.6 HA VAL 66 - HB3 LEU 77 far 0 91 0 - 9.2-11.1 HA3 GLY 48 - HB3 LEU 55 far 0 68 0 - 9.3-11.0 Violated in 2 structures by 0.03 A. Peak 6063 from cnoeabs.peaks (7.57, 4.22, 65.82 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HA CYS 52 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 57 - HA CYS 52 far 0 78 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 6064 from cnoeabs.peaks (8.12, 3.89, 59.20 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA ARG 53 OK 100 100 100 100 4.3-4.6 1628=100, 243/3.6=92...(10) HD22 ASN 79 - HA ARG 53 far 0 93 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 6065 from cnoeabs.peaks (7.62, 3.89, 59.20 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA ARG 53 OK 100 100 100 100 3.1-3.7 1635=88, 3.7/6069=49...(15) H ARG 57 + HA ARG 53 OK 60 63 100 95 4.2-5.0 1640=41, 4.6/1635=40...(14) Violated in 0 structures by 0.00 A. Peak 6066 from cnoeabs.peaks (2.04, 3.89, 59.20 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA ARG 53 OK 99 100 100 99 2.0-3.9 1.8/6069=62, 6067=50...(15) HB3 ARG 53 + HA ARG 53 OK 85 85 100 100 2.5-3.0 3.0=100 HB ILE 63 - HA ARG 53 far 0 73 0 - 5.6-7.0 HG3 PRO 60 - HA ARG 53 far 0 99 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 6067 from cnoeabs.peaks (3.89, 2.04, 29.53 ppm; 4.07 A): 2 out of 11 assignments used, quality = 1.00: * HA ARG 53 + HB2 GLU 56 OK 99 100 100 99 2.0-3.9 6069/1.8=70, 6066=54...(15) HA ARG 53 + HB3 ARG 53 OK 65 65 100 100 2.5-3.0 3.0=100 HB THR 62 - HB2 GLU 56 far 0 65 0 - 5.8-7.1 HB3 ASN 79 - HB3 ARG 53 far 0 64 0 - 6.4-10.7 HB THR 95 - HB3 ARG 81 far 0 93 0 - 7.6-8.9 HB3 ASN 79 - HB3 ARG 81 far 0 93 0 - 7.7-8.8 HB2 SER 13 - HB3 GLU 38 far 0 33 0 - 8.2-10.6 HB3 ASN 79 - HB2 GLU 56 far 0 100 0 - 8.3-11.7 HD2 PRO 68 - HB3 ARG 53 far 0 39 0 - 9.3-11.6 HA ILE 34 - HB3 GLU 38 far 0 34 0 - 9.6-11.4 HB THR 62 - HB3 ARG 53 far 0 35 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 6068 from cnoeabs.peaks (1.79, 3.89, 59.20 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.99: * HB3 GLU 56 + HA ARG 53 OK 98 100 100 98 2.6-4.5 6069=71, 3.7/1635=43...(13) HG13 ILE 63 + HA ARG 53 OK 42 63 100 67 3.9-5.2 ~6962=21, ~7126=16...(12) HB3 ARG 57 - HA ARG 53 far 0 83 0 - 5.6-7.6 HB2 PRO 60 - HA ARG 53 far 0 97 0 - 6.6-9.6 Violated in 4 structures by 0.02 A. Peak 6069 from cnoeabs.peaks (3.89, 1.79, 29.53 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: * HA ARG 53 + HB3 GLU 56 OK 99 100 100 99 2.6-4.5 6068=70, 1635/3.7=54...(13) HA ARG 53 - HB3 ARG 57 far 4 45 10 - 5.6-7.6 HB THR 62 - HB3 GLU 56 far 0 65 0 - 6.0-7.2 HB3 ASN 79 - HB3 GLU 56 far 0 100 0 - 9.1-13.1 HB THR 62 - HB3 ARG 57 far 0 23 0 - 9.2-10.8 Violated in 1 structures by 0.01 A. Peak 6070 from cnoeabs.peaks (7.59, 3.89, 59.20 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA ARG 53 OK 99 100 100 99 4.2-5.0 1640=77, 7032/6505=46...(12) H CYS 52 + HA ARG 53 OK 71 78 100 91 5.1-5.5 1461/3.0=61, 1617/3.6=39...(11) H GLU 56 + HA ARG 53 OK 62 63 100 99 3.1-3.7 1635=63, 3.7/6069=54...(15) Violated in 0 structures by 0.00 A. Peak 6071 from cnoeabs.peaks (7.62, 3.75, 57.78 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.99: * H GLU 56 + HA LEU 54 OK 97 100 100 97 3.9-4.7 250/3.6=66, 1634/3.0=46...(9) H ARG 57 + HA LEU 54 OK 62 63 100 99 3.3-3.7 1639=63, 3.7/6073=56...(11) Violated in 0 structures by 0.00 A. Peak 6072 from cnoeabs.peaks (7.59, 3.75, 57.78 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA LEU 54 OK 100 100 100 100 3.3-3.7 1639=100, 1039/6073=63...(11) H GLU 56 + HA LEU 54 OK 57 63 100 91 3.9-4.7 4.6/1639=47, 250/3.6=42...(9) H CYS 52 - HA LEU 54 far 0 78 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 6073 from cnoeabs.peaks (2.07, 3.75, 57.78 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.99: * HB2 ARG 57 + HA LEU 54 OK 99 100 100 99 2.2-4.3 1.8/6075=74...(11) HG LEU 21 - HA LEU 54 far 0 97 0 - 6.3-7.6 HB2 LEU 114 - HA LEU 54 far 0 97 0 - 8.3-11.0 HB ILE 63 - HA LEU 54 far 0 99 0 - 9.4-10.7 HG3 PRO 60 - HA LEU 54 far 0 68 0 - 9.5-10.1 Violated in 1 structures by 0.00 A. Peak 6074 from cnoeabs.peaks (3.75, 2.07, 29.15 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 54 + HB2 ARG 57 OK 97 100 100 97 2.2-4.3 6073=59, 6075/1.8=52...(11) HA GLU 38 + HB3 GLU 38 OK 90 90 100 100 2.2-3.0 3.0=100 HB3 SER 13 - HB3 GLU 38 far 0 81 0 - 7.4-11.6 HB3 SER 35 - HB3 GLU 38 far 0 90 0 - 8.7-12.3 HA CYS 87 - HB2 ARG 57 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 6075 from cnoeabs.peaks (1.81, 3.75, 57.78 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HA LEU 54 OK 100 100 100 100 2.8-4.7 6076=96, 1.8/6073=81...(9) HB3 GLU 56 - HA LEU 54 far 8 83 10 - 5.8-6.8 HG3 ARG 53 - HA LEU 54 far 5 92 5 - 5.8-6.6 HG13 ILE 63 - HA LEU 54 far 0 99 0 - 7.5-8.5 HB2 PRO 60 - HA LEU 54 far 0 98 0 - 8.5-10.7 Violated in 6 structures by 0.04 A. Peak 6076 from cnoeabs.peaks (3.75, 1.81, 29.15 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 54 + HB3 ARG 57 OK 100 100 100 100 2.8-4.7 6075=100, 6073/1.8=82...(9) HA LEU 54 - HB3 GLU 56 poor 9 45 20 - 5.8-6.8 HA3 GLY 86 - HB3 GLU 56 far 0 24 0 - 8.7-12.2 HB3 SER 90 - HB3 GLU 56 far 0 38 0 - 9.4-12.3 HA CYS 87 - HB3 GLU 56 far 0 41 0 - 9.9-12.2 Violated in 4 structures by 0.03 A. Peak 6077 from cnoeabs.peaks (7.59, 4.06, 57.73 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 57 + HA LEU 55 OK 100 100 100 100 3.5-4.2 1637=100, 1466/8573=69...(13) H GLU 56 + HA LEU 55 OK 63 63 100 100 3.4-3.6 3.6=100 H CYS 52 - HA LEU 55 far 0 78 0 - 7.2-8.0 H LYS 119 - HA LEU 55 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6079 from cnoeabs.peaks (7.56, 3.74, 59.68 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HA GLU 73 OK 100 100 100 100 3.0-4.0 1648=100, 356/1643=64...(10) Violated in 0 structures by 0.00 A. Peak 6080 from cnoeabs.peaks (2.82, 3.74, 59.68 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HA GLU 73 OK 100 100 100 100 2.4-3.9 1.8/6082=77...(7) HB2 TYR 67 - HA GLU 73 far 0 83 0 - 8.3-10.4 HB3 TYR 67 - HA GLU 73 far 0 83 0 - 8.4-9.8 HB2 ASN 79 - HA GLU 73 far 0 73 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 6081 from cnoeabs.peaks (3.74, 2.82, 27.90 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HB2 CYS 76 OK 100 100 100 100 2.4-3.9 6080=100, 6082/1.8=94...(7) Violated in 0 structures by 0.00 A. Peak 6082 from cnoeabs.peaks (3.11, 3.74, 59.68 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 76 + HA GLU 73 OK 100 100 100 100 2.1-5.4 1.8/6080=81, 6083=77...(6) Violated in 2 structures by 0.04 A. Peak 6083 from cnoeabs.peaks (3.74, 3.11, 27.90 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HB3 CYS 76 OK 100 100 100 100 2.1-5.4 6082=100, 6080/1.8=91...(6) Violated in 1 structures by 0.01 A. Peak 6084 from cnoeabs.peaks (8.51, 3.74, 59.68 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA GLU 73 OK 100 100 100 100 4.0-5.3 1653=100, 1479/1648=74...(9) Violated in 2 structures by 0.02 A. Peak 6086 from cnoeabs.peaks (8.51, 3.95, 61.57 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA SER 74 OK 100 100 100 100 3.2-4.0 1652=100, 1144/7298=72...(9) Violated in 0 structures by 0.00 A. Peak 6087 from cnoeabs.peaks (1.19, 3.95, 61.57 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + HA SER 74 OK 100 100 100 100 2.6-5.5 1.8/6089=84, 6088=76...(10) Violated in 16 structures by 0.32 A. Peak 6088 from cnoeabs.peaks (3.95, 1.19, 41.21 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + HB2 LEU 77 OK 100 100 100 100 2.6-5.5 6087=100, 6089/1.8=93...(10) Violated in 6 structures by 0.06 A. Peak 6089 from cnoeabs.peaks (1.71, 3.95, 61.57 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HA SER 74 OK 100 100 100 100 3.0-4.2 6090=76, 1.8/6087=70...(11) HB3 ARG 71 - HA SER 74 far 0 87 0 - 9.1-11.8 Violated in 1 structures by 0.00 A. Peak 6090 from cnoeabs.peaks (3.95, 1.71, 41.21 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 74 + HB3 LEU 77 OK 100 100 100 100 3.0-4.2 6089=100, 6087/1.8=82...(11) HA ARG 85 - HB3 LEU 55 far 0 79 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 6091 from cnoeabs.peaks (8.07, 3.95, 61.57 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA SER 74 OK 100 100 100 100 4.1-4.7 1658=100, 366/1652=78...(10) Violated in 0 structures by 0.00 A. Peak 6092 from cnoeabs.peaks (8.51, 3.58, 59.35 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA GLU 75 OK 100 100 100 100 3.9-4.2 1479/3.6=89, 366/1657=80...(7) Violated in 0 structures by 0.00 A. Peak 6093 from cnoeabs.peaks (8.07, 3.58, 59.35 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA GLU 75 OK 100 100 100 100 3.0-3.5 1657=100, 1147/6094=58...(12) Violated in 0 structures by 0.00 A. Peak 6094 from cnoeabs.peaks (4.30, 3.58, 59.35 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 78 + HA GLU 75 OK 100 100 100 100 2.6-4.1 6095=94, 1.8/6097=71...(7) HA LYS 65 - HA GLU 75 far 0 98 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 6095 from cnoeabs.peaks (3.58, 4.30, 62.60 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB2 SER 78 OK 100 100 100 100 2.6-4.1 6094=100, 6097/1.8=74...(7) HA2 GLY 48 - HB2 SER 78 far 0 100 0 - 6.2-8.4 HD2 PRO 70 - HB2 SER 78 far 0 68 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 6096 from cnoeabs.peaks (4.13, 3.58, 59.35 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 78 + HA GLU 75 OK 100 100 100 100 2.2-4.5 6097=85, 1.8/6094=76...(7) HB3 SER 72 + HA GLU 75 OK 54 96 65 86 4.7-7.2 3.9/7287=37, ~7286=30...(11) Violated in 3 structures by 0.02 A. Peak 6097 from cnoeabs.peaks (3.58, 4.13, 62.60 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 SER 78 OK 100 100 100 100 2.2-4.5 6094/1.8=82, 6096=65...(7) HA2 GLY 48 - HB3 SER 78 far 0 100 0 - 7.3-9.6 HD2 PRO 70 - HB3 SER 78 far 0 68 0 - 7.5-10.2 Violated in 1 structures by 0.01 A. Peak 6098 from cnoeabs.peaks (7.84, 3.58, 59.35 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 79 + HA GLU 75 OK 100 100 100 100 3.9-5.4 373/1657=85, 375/6094=85...(9) Violated in 0 structures by 0.00 A. Peak 6099 from cnoeabs.peaks (8.07, 4.36, 62.51 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA CYS 76 OK 100 100 100 100 4.1-4.7 1655=100, 366/3.6=84...(5) Violated in 0 structures by 0.00 A. Peak 6100 from cnoeabs.peaks (7.84, 4.36, 62.51 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 79 + HA CYS 76 OK 100 100 100 100 4.0-4.4 1662=100, 373/1655=59...(10) H PHE 83 - HA CYS 76 far 0 99 0 - 9.7-10.7 HD21 ASN 99 - HA CYS 76 far 0 97 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 6101 from cnoeabs.peaks (2.84, 4.36, 62.51 ppm; 3.82 A): 4 out of 5 assignments used, quality = 0.97: HB2 CYS 76 + HA CYS 76 OK 73 73 100 100 2.5-3.0 3.0=100 HB2 TYR 67 + HA CYS 76 OK 72 100 95 76 4.1-5.7 4050/1662=22, 6102=22...(12) HB3 TYR 67 + HA CYS 76 OK 32 100 50 64 4.6-7.2 1.8/6102=21, 6102=16...(9) * HB2 ASN 79 + HA CYS 76 OK 31 100 35 90 4.2-6.6 3.9/1662=46, 1.8/6104=42...(7) HG CYS 52 - HA CYS 76 far 0 98 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 6102 from cnoeabs.peaks (4.36, 2.84, 37.82 ppm; 4.59 A): 3 out of 3 assignments used, quality = 0.99: HA CYS 76 + HB2 TYR 67 OK 87 100 100 87 4.1-5.7 6101=35, 1662/4050=31...(12) * HA CYS 76 + HB2 ASN 79 OK 73 100 75 98 4.2-6.6 6104/1.8=66, 1662/3.9=65...(7) HA CYS 76 + HB3 TYR 67 OK 65 100 85 76 4.6-7.2 6101/1.8=32...(9) Violated in 1 structures by 0.01 A. Peak 6103 from cnoeabs.peaks (3.88, 4.36, 62.51 ppm; 5.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 79 + HA CYS 76 OK 100 100 100 100 3.7-6.2 6104=100, 1152/1662=95...(7) HD2 PRO 68 - HA CYS 76 far 0 60 0 - 8.7-10.1 Violated in 5 structures by 0.04 A. Peak 6104 from cnoeabs.peaks (4.36, 3.88, 37.82 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.99: * HA CYS 76 + HB3 ASN 79 OK 99 100 100 99 3.7-6.2 1662/1152=82, 6103=62...(7) Violated in 7 structures by 0.33 A. Peak 6105 from cnoeabs.peaks (8.37, 4.36, 62.51 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 80 + HA CYS 76 OK 99 100 100 99 4.9-5.8 1482/1662=84...(7) H SER 74 - HA CYS 76 far 0 63 0 - 6.7-7.1 Violated in 12 structures by 0.11 A. Peak 6107 from cnoeabs.peaks (8.37, 3.84, 57.64 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA LEU 77 OK 100 100 100 100 2.9-3.4 1667=100, 4097/7411=71...(10) H SER 74 - HA LEU 77 far 0 63 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 6108 from cnoeabs.peaks (1.92, 3.84, 57.64 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 80 + HA LEU 77 OK 100 100 100 100 2.4-3.2 6109=96, 3.2/7411=64...(11) HB2 ARG 81 + HA LEU 77 OK 38 93 50 82 4.9-6.3 4.0/1673=36...(8) HB3 GLU 73 - HA LEU 77 far 0 97 0 - 6.1-8.9 HB2 LEU 84 - HA LEU 77 far 0 85 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 6109 from cnoeabs.peaks (3.84, 1.92, 39.17 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HB ILE 80 OK 100 100 100 100 2.4-3.2 6108=72, 7411/3.2=65...(11) Violated in 0 structures by 0.00 A. Peak 6110 from cnoeabs.peaks (9.06, 3.84, 57.64 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA LEU 77 OK 100 100 100 100 3.7-4.4 1673=100, 1483/1667=81...(9) Violated in 0 structures by 0.00 A. Peak 6114 from cnoeabs.peaks (4.17, 1.91, 29.62 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.86: * HA SER 78 + HB2 ARG 81 OK 86 100 100 86 2.9-3.6 7449/1.8=40...(11) HB3 SER 72 - HB3 GLU 73 poor 15 58 25 - 4.4-6.5 HA PHE 83 - HB2 ARG 81 far 0 83 0 - 7.5-8.5 HA SER 78 - HB3 GLU 73 far 0 99 0 - 9.1-11.2 Violated in 6 structures by 0.01 A. Peak 6116 from cnoeabs.peaks (4.17, 2.05, 29.62 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HA SER 78 + HB3 ARG 81 OK 100 100 100 100 3.8-5.0 6114/1.8=94, 7449=74...(8) HA GLU 56 + HB2 GLU 56 OK 94 94 100 100 2.9-3.0 3.0=100 HA3 GLY 61 - HB2 GLU 56 far 0 59 0 - 7.2-8.9 HA PHE 83 - HB3 ARG 81 far 0 83 0 - 7.3-8.4 HA PHE 83 - HB2 GLU 56 far 0 73 0 - 7.5-9.2 HA PRO 68 - HB2 GLU 56 far 0 75 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 6119 from cnoeabs.peaks (8.45, 4.55, 55.18 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 82 + HA ASN 79 OK 99 100 100 99 3.2-3.9 1669/3.5=62, 1677=49...(13) H LEU 51 - HA ASN 79 far 0 73 0 - 6.5-7.4 H ILE 63 - HA ASN 79 far 0 98 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 6120 from cnoeabs.peaks (2.34, 4.55, 55.18 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: * HB2 GLU 82 + HA ASN 79 OK 91 100 100 91 2.0-3.2 3.7/6119=46, 3.0/4185=25...(12) HB3 GLU 82 + HA ASN 79 OK 91 100 100 91 2.2-4.1 3.7/6119=46, 3.0/4185=25...(12) HG2 PRO 70 - HA ASN 79 far 0 98 0 - 7.0-9.9 HG3 GLU 56 - HA ASN 79 far 0 73 0 - 8.5-10.3 HB2 LEU 54 - HA ASN 79 far 0 98 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6121 from cnoeabs.peaks (4.55, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.0-3.2 6122=43, 6119/3.7=42...(12) HA ASN 79 + HB3 GLU 82 OK 93 100 100 93 2.2-4.1 6120=43, 6119/3.7=42...(12) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 6122 from cnoeabs.peaks (2.34, 4.55, 55.18 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: HB2 GLU 82 + HA ASN 79 OK 91 100 100 91 2.0-3.2 3.7/6119=46, 3.0/4185=25...(12) * HB3 GLU 82 + HA ASN 79 OK 91 100 100 91 2.2-4.1 3.7/6119=46, 3.0/4185=25...(12) HG2 PRO 70 - HA ASN 79 far 0 98 0 - 7.0-9.9 HG3 GLU 56 - HA ASN 79 far 0 73 0 - 8.5-10.3 HB2 LEU 54 - HA ASN 79 far 0 98 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6123 from cnoeabs.peaks (4.55, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.0-3.2 6122=43, 6119/3.7=42...(12) * HA ASN 79 + HB3 GLU 82 OK 93 100 100 93 2.2-4.1 6120=43, 6119/3.7=42...(12) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 6124 from cnoeabs.peaks (7.84, 4.55, 55.18 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: H ASN 79 + HA ASN 79 OK 99 99 100 100 2.7-2.9 3.0=100 * H PHE 83 + HA ASN 79 OK 97 100 100 97 3.9-5.0 398/6119=49, 1683=39...(14) Violated in 0 structures by 0.00 A. Peak 6125 from cnoeabs.peaks (8.45, 3.64, 66.48 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 82 + HA ILE 80 OK 100 100 100 100 4.0-4.7 1669/3.0=81, 390/3.6=75...(14) H LEU 51 + HA ILE 80 OK 51 73 100 69 5.1-6.1 4.8/7423=52, 3.9/7421=21 Violated in 0 structures by 0.00 A. Peak 6126 from cnoeabs.peaks (7.84, 3.64, 66.48 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA ILE 80 OK 100 100 100 100 3.5-4.2 1682=100, 1178/6127=66...(15) H ASN 79 + HA ILE 80 OK 97 99 100 99 5.1-5.4 1482/3.0=77, 1664/3.6=50...(10) H GLY 88 - HA ILE 80 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6127 from cnoeabs.peaks (3.52, 3.64, 66.48 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.81: * HB2 PHE 83 + HA ILE 80 OK 81 100 85 95 2.9-5.7 6128=57, 1.8/6130=53...(7) HA LEU 84 - HA ILE 80 far 0 90 0 - 6.2-7.7 HB2 ASP 47 - HA ILE 80 far 0 68 0 - 7.7-9.8 HB2 PHE 96 - HA ILE 80 far 0 100 0 - 8.9-9.8 Violated in 15 structures by 0.83 A. Peak 6128 from cnoeabs.peaks (3.64, 3.52, 38.12 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB2 PHE 83 OK 100 100 100 100 2.9-5.7 6127=100, 6130/1.8=78...(7) HA LYS 46 - HB2 PHE 83 far 0 100 0 - 9.0-12.5 Violated in 12 structures by 0.28 A. Peak 6129 from cnoeabs.peaks (3.21, 3.64, 66.48 ppm; 5.11 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 83 + HA ILE 80 OK 100 100 100 100 2.9-5.0 6130=100, 1.8/6127=99...(12) HD2 ARG 81 + HA ILE 80 OK 27 99 30 92 5.3-8.3 4144/3.6=67, ~1157=18...(13) HA GLN 42 - HA ILE 80 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 6130 from cnoeabs.peaks (3.64, 3.21, 38.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB3 PHE 83 OK 100 100 100 100 2.9-5.0 6127/1.8=95...(12) HA LYS 46 - HB3 PHE 83 far 0 100 0 - 9.7-11.5 Violated in 2 structures by 0.02 A. Peak 6131 from cnoeabs.peaks (8.49, 3.64, 66.48 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA ILE 80 OK 100 100 100 100 4.1-5.3 1688=86, 1486/1682=71...(10) H TYR 102 - HA ILE 80 far 0 89 0 - 6.9-8.2 H LEU 77 - HA ILE 80 far 0 93 0 - 7.4-7.8 Violated in 5 structures by 0.07 A. Peak 6133 from cnoeabs.peaks (8.49, 3.99, 60.41 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA ARG 81 OK 100 100 100 100 2.9-3.6 1687=100, 1189/7433=61...(14) H LEU 77 - HA ARG 81 far 0 93 0 - 8.4-9.1 H TYR 102 - HA ARG 81 far 0 89 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 6134 from cnoeabs.peaks (1.90, 3.99, 60.41 ppm; 3.22 A): 4 out of 4 assignments used, quality = 1.00: HB2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.7-3.0 3.0=100 * HB2 LEU 84 + HA ARG 81 OK 97 100 100 97 2.0-4.5 1.8/6136=45, 3.1/7433=43...(18) HG LEU 84 + HA ARG 81 OK 90 92 100 98 2.0-3.7 2.1/7433=56, 3.0/6136=36...(20) HB ILE 80 + HA ARG 81 OK 73 85 100 86 4.0-4.3 2.1/7409=33, 5740/2.9=31...(16) Violated in 0 structures by 0.00 A. Peak 6135 from cnoeabs.peaks (3.99, 1.90, 41.31 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 81 + HB2 LEU 84 OK 100 100 100 100 2.0-4.5 6136/1.8=86, 7433/3.1=77...(20) HA ALA 14 - HB2 LEU 21 far 0 31 0 - 8.2-9.5 Violated in 1 structures by 0.00 A. Peak 6136 from cnoeabs.peaks (1.31, 3.99, 60.41 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 84 + HA ARG 81 OK 100 100 100 100 2.2-4.0 6137=78, 3.1/7433=68...(15) HG CYS 87 - HA ARG 81 far 0 100 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 6137 from cnoeabs.peaks (3.99, 1.31, 41.31 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HB3 LEU 84 OK 100 100 100 100 2.2-4.0 6136=100, 6135/1.8=79...(15) Violated in 0 structures by 0.00 A. Peak 6138 from cnoeabs.peaks (8.75, 3.99, 60.41 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA ARG 81 OK 100 100 100 100 3.3-4.3 1693=100, 411/1687=67...(9) Violated in 0 structures by 0.00 A. Peak 6140 from cnoeabs.peaks (8.75, 4.54, 58.64 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA GLU 82 OK 100 100 100 100 3.4-4.4 1692=100, 418/1698=48...(8) Violated in 1 structures by 0.00 A. Peak 6141 from cnoeabs.peaks (1.95, 4.54, 58.64 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.96: HB3 ARG 85 + HA GLU 82 OK 80 100 100 80 2.9-5.0 4.0/1692=39, 4.7/1698=29...(8) * HB2 ARG 85 + HA GLU 82 OK 78 100 100 78 3.3-5.2 4.0/1692=39, 4.7/1698=29...(6) HB2 GLU 64 - HA GLU 82 far 15 97 15 - 3.8-8.0 HB3 GLU 64 - HA GLU 82 far 0 96 0 - 5.5-8.7 HB ILE 80 - HA GLU 82 far 0 71 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 6142 from cnoeabs.peaks (4.54, 1.95, 29.17 ppm; 5.07 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 82 + HB3 ARG 85 OK 98 100 100 98 2.9-5.0 1692/4.0=68, 1698/4.7=54...(8) * HA GLU 82 + HB2 ARG 85 OK 98 100 100 98 3.3-5.2 1692/4.0=68, 1698/4.7=54...(7) HA THR 95 + HB3 GLU 94 OK 57 57 100 100 5.2-5.7 3.0/468=89, ~467=65...(12) HA ASN 79 - HB3 ARG 85 far 0 100 0 - 7.6-10.0 HA ASN 79 - HB2 ARG 85 far 0 100 0 - 8.3-9.8 HA THR 95 - HB2 ARG 85 far 0 100 0 - 8.6-10.0 HA THR 95 - HB3 ARG 85 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6143 from cnoeabs.peaks (1.95, 4.54, 58.64 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.96: * HB3 ARG 85 + HA GLU 82 OK 80 100 100 80 2.9-5.0 4.0/1692=39, 4.7/1698=29...(8) HB2 ARG 85 + HA GLU 82 OK 78 100 100 78 3.3-5.2 4.0/1692=39, 4.7/1698=29...(6) HB2 GLU 64 - HA GLU 82 far 15 97 15 - 3.8-8.0 HB3 GLU 64 - HA GLU 82 far 0 96 0 - 5.5-8.7 HB ILE 80 - HA GLU 82 far 0 71 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 6144 from cnoeabs.peaks (4.54, 1.95, 29.17 ppm; 5.07 A): 3 out of 7 assignments used, quality = 1.00: * HA GLU 82 + HB3 ARG 85 OK 98 100 100 98 2.9-5.0 1692/4.0=68, 1698/4.7=54...(8) HA GLU 82 + HB2 ARG 85 OK 98 100 100 98 3.3-5.2 1692/4.0=68, 1698/4.7=54...(7) HA THR 95 + HB3 GLU 94 OK 57 57 100 100 5.2-5.7 3.0/468=89, ~467=65...(12) HA ASN 79 - HB3 ARG 85 far 0 100 0 - 7.6-10.0 HA ASN 79 - HB2 ARG 85 far 0 100 0 - 8.3-9.8 HA THR 95 - HB2 ARG 85 far 0 100 0 - 8.6-10.0 HA THR 95 - HB3 ARG 85 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6145 from cnoeabs.peaks (8.56, 4.54, 58.64 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA GLU 82 OK 100 100 100 100 3.3-4.6 1698=100, 418/1692=70...(8) H ARG 53 - HA GLU 82 far 0 90 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6147 from cnoeabs.peaks (8.56, 4.15, 61.33 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA PHE 83 OK 100 100 100 100 3.2-4.1 1489/6148=81...(10) H ARG 53 - HA PHE 83 far 0 90 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 6148 from cnoeabs.peaks (8.30, 4.15, 61.33 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.95: * H CYS 87 + HA PHE 83 OK 95 100 100 95 3.4-3.9 1703=55, 7517/3.7=35...(11) H THR 62 - HA PHE 83 far 0 76 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 6149 from cnoeabs.peaks (8.56, 3.50, 57.68 ppm; 5.79 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA LEU 84 OK 100 100 100 100 4.0-4.9 1689/2.9=97, 418/3.6=94...(8) H GLU 94 - HA LEU 84 far 0 83 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 6150 from cnoeabs.peaks (8.30, 3.50, 57.68 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HA LEU 84 OK 100 100 100 100 3.6-4.4 1204/6153=64, 1702=61...(13) Violated in 0 structures by 0.00 A. Peak 6151 from cnoeabs.peaks (2.27, 3.50, 57.68 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 87 + HA LEU 84 OK 100 100 100 100 4.9-5.7 6152=100, 1.8/6153=86...(10) HG3 GLU 94 - HA LEU 84 far 0 100 0 - 7.1-10.0 HG2 GLU 94 - HA LEU 84 far 0 57 0 - 7.4-10.6 Violated in 20 structures by 0.61 A. Peak 6152 from cnoeabs.peaks (3.50, 2.27, 26.74 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + HB2 CYS 87 OK 100 100 100 100 4.9-5.7 6151=93, 6153/1.8=83...(10) HB2 PHE 83 - HB2 CYS 87 far 0 90 0 - 6.8-7.9 Violated in 20 structures by 0.71 A. Peak 6153 from cnoeabs.peaks (2.46, 3.50, 57.68 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 87 + HA LEU 84 OK 100 100 100 100 3.3-4.2 6154=86, 1.8/6152=71...(11) HB2 CYS 52 - HA LEU 84 far 0 90 0 - 9.1-11.3 Violated in 1 structures by 0.00 A. Peak 6154 from cnoeabs.peaks (3.50, 2.46, 26.74 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HB3 CYS 87 OK 100 100 100 100 3.3-4.2 6153=99, 6152/1.8=71...(11) HB2 PHE 83 - HB3 CYS 87 poor 16 90 40 43 5.1-6.8 2.5/7521=23...(3) HB2 PHE 96 - HB3 CYS 87 far 0 92 0 - 10.0-11.6 Violated in 1 structures by 0.00 A. Peak 6155 from cnoeabs.peaks (7.86, 3.50, 57.68 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA LEU 84 OK 100 100 100 100 3.7-4.5 1709=100, 432/6153=72...(12) H PHE 83 + HA LEU 84 OK 93 93 100 100 4.9-5.4 1486/2.9=86, 1684/3.6=54...(11) Violated in 0 structures by 0.00 A. Peak 6156 from cnoeabs.peaks (8.30, 3.93, 58.86 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HA ARG 85 OK 100 100 100 100 4.8-5.1 1489/3.6=85, 429/1708=82...(8) Violated in 0 structures by 0.00 A. Peak 6157 from cnoeabs.peaks (7.86, 3.93, 58.86 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA ARG 85 OK 100 100 100 100 3.5-4.0 1708=100, 433/1715=50...(6) H PHE 83 - HA ARG 85 far 0 93 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 6158 from cnoeabs.peaks (7.96, 3.93, 58.86 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA ARG 85 OK 99 100 100 99 4.0-5.3 1715=91, 433/1708=70...(6) HE ARG 85 + HA ARG 85 OK 71 71 100 100 2.3-5.9 2.9/4280=66, 4.0/4279=65...(10) H ARG 92 - HA ARG 85 far 0 100 0 - 7.5-8.3 Violated in 1 structures by 0.00 A. Peak 6161 from cnoeabs.peaks (1.44, 3.40, 47.05 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 89 + HA2 GLY 86 OK 100 100 100 100 2.9-4.4 6162=100, 7512/1.8=84...(12) HD2 LYS 65 - HA2 GLY 86 far 0 100 0 - 9.0-15.3 HB2 LEU 93 - HA2 GLY 86 far 0 71 0 - 9.0-11.9 HB3 LEU 91 - HA2 GLY 86 far 0 97 0 - 9.1-9.5 HD3 LYS 65 - HA2 GLY 86 far 0 100 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 6162 from cnoeabs.peaks (3.40, 1.44, 18.69 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 86 + QB ALA 89 OK 100 100 100 100 2.9-4.4 6161=98, 1.8/7512=83...(12) HA LEU 21 - QB ALA 122 far 0 34 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6164 from cnoeabs.peaks (7.96, 3.76, 63.81 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA CYS 87 OK 100 100 100 100 3.7-4.1 433/430=80, 1712/3.0=60...(15) H ARG 92 + HA CYS 87 OK 98 100 100 99 3.9-4.8 450/7518=51, 4.2/7585=48...(15) HE ARG 85 - HA CYS 87 far 0 71 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 6165 from cnoeabs.peaks (7.72, 3.76, 63.81 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * H SER 90 + HA CYS 87 OK 99 100 100 99 3.0-3.3 3.8/6166=74, 1719=58...(17) H LEU 91 + HA CYS 87 OK 73 73 100 99 2.4-2.9 4.4/6166=61, 4.0/7585=40...(19) H LEU 58 - HA CYS 87 far 0 100 0 - 8.3-10.0 H ASN 118 - HA CYS 87 far 0 93 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6166 from cnoeabs.peaks (3.80, 3.76, 63.81 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.63: * HB2 SER 90 + HA CYS 87 OK 63 100 100 63 2.6-2.9 6167=42, 3.8/1719=11...(10) HA3 GLY 88 - HA CYS 87 far 0 90 0 - 4.7-5.3 HA2 GLY 88 - HA CYS 87 far 0 96 0 - 4.7-5.3 Violated in 20 structures by 0.34 A. Peak 6167 from cnoeabs.peaks (3.76, 3.80, 64.49 ppm; 2.66 A): 2 out of 2 assignments used, quality = 1.00: * HA CYS 87 + HB2 SER 90 OK 100 100 100 100 2.6-2.9 6166=100, 1719/3.8=15...(10) HB3 SER 90 + HB2 SER 90 OK 73 73 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 6168 from cnoeabs.peaks (3.73, 3.76, 63.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HA CYS 87 + HA CYS 87 OK 73 73 - 100 Reference assignment not found: HB3 SER 90 - HA CYS 87 Peak 6169 from cnoeabs.peaks (3.76, 3.73, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 SER 90 + HB3 SER 90 OK 73 73 - 100 Reference assignment not found: HA CYS 87 - HB3 SER 90 Peak 6170 from cnoeabs.peaks (7.72, 3.81, 46.68 ppm; 5.21 A): 4 out of 4 assignments used, quality = 1.00: * H SER 90 + HA2 GLY 88 OK 100 100 100 100 4.3-4.9 1718/3.0=82, 438/4.3=82...(9) H SER 90 + HA3 GLY 88 OK 99 100 100 100 4.3-4.8 1718/3.0=82, 438/4.3=82...(9) H LEU 91 + HA2 GLY 88 OK 67 73 100 91 4.1-5.8 1710/3.0=32, 1494/3.6=30...(11) H LEU 91 + HA3 GLY 88 OK 66 73 100 91 4.2-5.8 1710/3.0=32, 1494/3.6=30...(11) Violated in 0 structures by 0.00 A. Peak 6172 from cnoeabs.peaks (6.97, 4.13, 56.52 ppm; 4.66 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 101 + HA ALA 98 OK 100 100 100 100 3.2-3.8 1729=100, 7566/2.1=73...(16) HD22 ASN 108 + HA ASN 108 OK 98 98 100 100 3.9-5.3 4.3=100 QE PHE 107 + HA ASN 108 OK 81 85 100 95 5.1-6.0 7890/7903=64...(7) HD22 ASN 12 - HA ASN 108 far 0 91 0 - 8.6-15.1 QE PHE 107 - HA ALA 98 far 0 89 0 - 9.0-10.8 H LEU 101 - HA ASN 108 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 6173 from cnoeabs.peaks (2.10, 4.13, 56.52 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: * HB2 LEU 101 + HA ALA 98 OK 97 100 100 97 3.1-4.5 8514/7410=56...(12) HB2 ARG 57 + HA ARG 57 OK 33 33 100 100 2.5-3.0 3.0=100 HB2 LEU 114 - HA ASN 108 far 0 83 0 - 8.5-10.5 HB2 GLN 105 - HA ALA 98 far 0 76 0 - 8.8-10.4 HB2 LEU 101 - HA ASN 108 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6175 from cnoeabs.peaks (1.44, 4.13, 56.52 ppm; 3.05 A): 3 out of 9 assignments used, quality = 0.96: QB ALA 98 + HA ALA 98 OK 90 90 100 100 2.1-2.1 2.1=100 * HB3 LEU 101 + HA ALA 98 OK 40 100 50 79 2.4-5.2 1.8/6173=29, 4.0/1729=23...(13) HG3 ARG 57 + HA ARG 57 OK 32 33 100 96 2.6-3.7 3.6=59, 2.9/3332=26...(21) QB ALA 14 - HA ASN 108 far 0 65 0 - 6.3-7.3 HG LEU 24 - HA ARG 57 far 0 58 0 - 6.9-8.0 HB3 LEU 45 - HA ALA 98 far 0 97 0 - 7.4-8.6 HB2 LEU 51 - HA ALA 98 far 0 85 0 - 7.9-8.9 HB3 LEU 101 - HA ASN 108 far 0 99 0 - 8.7-11.0 HD2 LYS 46 - HA ALA 98 far 0 85 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 6177 from cnoeabs.peaks (8.48, 4.13, 56.52 ppm; 5.51 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 102 + HA ALA 98 OK 100 100 100 100 3.5-4.0 1734=90, 1504/1729=80...(12) H LEU 84 - HA ALA 98 far 0 89 0 - 7.1-8.0 H SER 13 - HA ASN 108 far 0 75 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 6178 from cnoeabs.peaks (6.97, 4.56, 56.07 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 101 + HA ASN 99 OK 99 100 100 99 3.9-4.4 495/3.6=63, 1727=62...(8) Violated in 12 structures by 0.06 A. Peak 6179 from cnoeabs.peaks (8.48, 4.56, 56.07 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA ASN 99 OK 100 100 100 100 3.3-3.9 1733=97, 1281/6182=64...(11) Violated in 0 structures by 0.00 A. Peak 6180 from cnoeabs.peaks (3.04, 4.56, 56.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: * HB2 TYR 102 + HA ASN 99 OK 97 100 100 97 2.6-4.2 1.8/6182=78...(8) HE2 LYS 109 - HA ASN 99 far 0 92 0 - 8.2-11.2 HE3 LYS 109 - HA ASN 99 far 0 92 0 - 8.8-11.8 Violated in 17 structures by 0.46 A. Peak 6181 from cnoeabs.peaks (4.56, 3.04, 39.45 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 99 + HB2 TYR 102 OK 100 100 100 100 2.6-4.2 6180=100, 6182/1.8=100...(8) HA ASP 47 - HB2 TYR 102 poor 15 76 20 - 6.3-8.1 HA ASN 79 - HB2 TYR 102 far 0 97 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 6182 from cnoeabs.peaks (3.00, 4.56, 56.07 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.94: * HB3 TYR 102 + HA ASN 99 OK 94 100 100 94 2.4-4.5 1.8/6180=60, 509/1738=29...(10) HE2 LYS 109 - HA ASN 99 far 0 63 0 - 8.2-11.2 HE3 LYS 109 - HA ASN 99 far 0 63 0 - 8.8-11.8 Violated in 5 structures by 0.20 A. Peak 6183 from cnoeabs.peaks (4.56, 3.00, 39.45 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 99 + HB3 TYR 102 OK 100 100 100 100 2.4-4.5 6182=100, 6180/1.8=100...(10) HA ASP 47 - HB3 TYR 102 far 8 76 10 - 5.9-9.2 HA ASN 79 - HB3 TYR 102 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 6184 from cnoeabs.peaks (7.89, 4.56, 56.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA ASN 99 OK 100 100 100 100 2.5-3.3 1738=100, 509/6182=64...(11) Violated in 0 structures by 0.00 A. Peak 6188 from cnoeabs.peaks (4.35, 2.37, 28.58 ppm; 5.02 A): 3 out of 3 assignments used, quality = 0.97: * HA ASP 100 + HB2 GLN 103 OK 79 100 100 79 3.7-5.8 1737/1286=68, 2.9/789=26...(4) HA CYS 76 + HG2 PRO 70 OK 73 73 100 100 2.9-5.6 7326/1.8=84, 7325/2.3=70...(15) HA GLN 105 + HB2 GLN 103 OK 54 63 100 86 4.4-5.4 ~7781=57, ~7766=40...(7) Violated in 0 structures by 0.00 A. Peak 6192 from cnoeabs.peaks (7.48, 4.01, 61.43 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 109 + HA PHE 107 OK 100 100 100 100 3.6-4.3 1741=100, 1511/3.6=79...(7) H GLY 104 + HA PHE 107 OK 34 100 60 56 5.9-6.6 7863/7811=26...(5) H ALA 43 - HA PHE 107 far 0 85 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 6193 from cnoeabs.peaks (6.79, 4.01, 61.43 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HA PHE 107 OK 100 100 100 100 2.9-3.2 1746=100, 1336/7811=65...(9) HE21 GLN 42 - HA PHE 107 poor 10 71 35 42 4.4-7.5 6781/3.7=16...(6) Violated in 0 structures by 0.00 A. Peak 6194 from cnoeabs.peaks (1.39, 4.01, 61.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 110 + HA PHE 107 OK 100 100 100 100 2.6-3.3 6195=79, 2.1/7811=79...(9) HB2 LEU 111 - HA PHE 107 far 0 100 0 - 6.0-7.1 QB ALA 98 - HA PHE 107 far 0 60 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6195 from cnoeabs.peaks (4.01, 1.39, 29.93 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + HB VAL 110 OK 100 100 100 100 2.6-3.3 6194=100, 7811/2.1=87...(9) HA ALA 14 - HB VAL 110 far 0 92 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6196 from cnoeabs.peaks (7.70, 4.01, 61.43 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA PHE 107 OK 100 100 100 100 3.8-4.3 1751=100, 1513/1746=75...(6) Violated in 0 structures by 0.00 A. Peak 6197 from cnoeabs.peaks (6.79, 4.14, 56.45 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 110 + HA ASN 108 OK 100 100 100 100 4.0-4.3 1512/3.6=84, 1740/3.0=67...(9) HD22 ASN 99 - HA ALA 98 far 6 62 10 - 6.0-7.9 HE21 GLN 42 - HA ALA 98 far 0 67 0 - 7.6-9.6 H VAL 110 - HA ALA 98 far 0 99 0 - 7.8-9.4 HH2 TRP 20 - HA ARG 57 far 0 42 0 - 8.6-10.3 HE21 GLN 42 - HA ASN 108 far 0 71 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 6198 from cnoeabs.peaks (7.70, 4.14, 56.45 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 111 + HA ASN 108 OK 100 100 100 100 3.7-4.1 1340/6201=63...(10) H LEU 58 + HA ARG 57 OK 26 26 100 100 3.5-3.6 3.6=100 HE21 GLN 103 - HA ALA 98 far 0 95 0 - 7.0-9.9 H LEU 111 - HA ALA 98 far 0 99 0 - 9.8-11.3 H LEU 126 - HA ARG 57 far 0 24 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 6199 from cnoeabs.peaks (1.39, 4.14, 56.45 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.98: * HB2 LEU 111 + HA ASN 108 OK 98 100 100 98 3.1-4.1 1.8/6201=69, 6200=64...(10) HB VAL 110 - HA ASN 108 far 0 100 0 - 5.1-5.6 QG2 THR 121 - HA ARG 57 far 0 36 0 - 7.0-8.7 HG LEU 59 - HA ARG 57 far 0 37 0 - 7.1-9.6 HB VAL 110 - HA ALA 98 far 0 98 0 - 7.9-9.5 Violated in 16 structures by 0.28 A. Peak 6200 from cnoeabs.peaks (4.14, 1.39, 40.93 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HB2 LEU 111 OK 100 100 100 100 3.1-4.1 6199=100, 6201/1.8=86...(10) HB2 SER 113 - HB2 LEU 111 far 0 97 0 - 6.2-7.3 Violated in 3 structures by 0.01 A. Peak 6201 from cnoeabs.peaks (1.21, 4.14, 56.45 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.98: * HB3 LEU 111 + HA ASN 108 OK 98 100 100 98 3.2-3.8 1.8/6199=74, 3.1/7903=47...(10) HB2 LEU 77 - HA ALA 98 poor 18 72 25 - 4.5-6.9 HB3 LEU 24 - HA ARG 57 poor 12 41 30 - 4.6-7.6 HG LEU 77 - HA ALA 98 far 0 79 0 - 6.4-7.2 QG2 VAL 18 - HA ASN 108 far 0 99 0 - 9.7-11.0 Violated in 10 structures by 0.07 A. Peak 6202 from cnoeabs.peaks (4.14, 1.21, 40.93 ppm; 3.98 A): 3 out of 7 assignments used, quality = 1.00: * HA ASN 108 + HB3 LEU 111 OK 100 100 100 100 3.2-3.8 6201=100, 6199/1.8=89...(10) HA ALA 98 + HB2 LEU 77 OK 37 53 80 88 4.5-6.9 7669/3.1=41, ~7345=37...(8) HA SER 78 + HB2 LEU 77 OK 30 32 100 93 4.1-4.9 2.9/368=46, ~369=39...(10) HB3 SER 78 - HB2 LEU 77 far 4 44 10 - 4.4-6.8 HB2 SER 113 - HB3 LEU 111 far 0 97 0 - 6.5-7.4 HB3 SER 72 - HB2 LEU 77 far 0 54 0 - 7.5-10.3 HA PRO 37 - HB3 LEU 111 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6203 from cnoeabs.peaks (8.03, 4.14, 56.45 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA ASN 108 OK 100 100 100 100 3.7-4.3 568/6201=78...(8) H GLN 42 - HA ASN 108 far 0 85 0 - 8.7-10.1 H THR 116 - HA ASN 108 far 0 92 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 6204 from cnoeabs.peaks (7.70, 4.05, 58.55 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA LYS 109 OK 100 100 100 100 4.7-5.2 1513/3.6=84, 1743/3.0=78...(5) Violated in 13 structures by 0.07 A. Peak 6205 from cnoeabs.peaks (8.03, 4.05, 58.55 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.98: * H SER 112 + HA LYS 109 OK 96 100 100 96 3.8-4.4 572/6210=53, 1754/3.6=52...(6) H THR 19 + HA GLN 16 OK 40 42 100 97 3.3-3.9 1550=76, 829/5963=48...(8) H THR 116 - HA LYS 109 far 0 92 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 6206 from cnoeabs.peaks (3.89, 4.05, 58.55 ppm; 3.66 A): 2 out of 8 assignments used, quality = 0.84: HB3 SER 112 + HA LYS 109 OK 61 100 100 61 2.7-5.0 4.5/6210=29, 3.9/6205=27...(4) * HB2 SER 112 + HA LYS 109 OK 58 100 95 61 2.9-5.3 4.5/6210=29, 3.9/6205=27...(4) HB2 SER 13 - HA GLN 16 far 0 33 0 - 7.6-8.2 HB THR 95 - HA LYS 109 far 0 100 0 - 7.9-8.7 HA2 GLY 2 - HA GLN 16 far 0 45 0 - 8.4-31.9 HB2 SER 13 - HA LYS 109 far 0 78 0 - 9.4-11.4 HA3 GLY 2 - HA GLN 16 far 0 45 0 - 9.5-31.9 HA ILE 34 - HA GLN 16 far 0 45 0 - 9.7-13.2 Violated in 1 structures by 0.02 A. Peak 6207 from cnoeabs.peaks (4.05, 3.89, 62.40 ppm; 2.85 A): 4 out of 4 assignments used, quality = 1.00: HA SER 112 + HB2 SER 112 OK 94 99 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) HA SER 112 + HB3 SER 112 OK 94 99 100 94 2.3-3.0 3.0=84, 3.0/1346=22...(10) HA LYS 109 + HB3 SER 112 OK 40 100 70 58 2.7-5.0 6208=24, 6206/1.8=21...(4) * HA LYS 109 + HB2 SER 112 OK 29 100 50 58 2.9-5.3 6206=23, 6208/1.8=22...(4) Violated in 0 structures by 0.00 A. Peak 6208 from cnoeabs.peaks (3.89, 4.05, 58.55 ppm; 3.66 A): 2 out of 9 assignments used, quality = 0.84: * HB3 SER 112 + HA LYS 109 OK 61 100 100 61 2.7-5.0 4.5/6210=29, 3.9/6205=27...(4) HB2 SER 112 + HA LYS 109 OK 58 100 95 61 2.9-5.3 4.5/6210=29, 3.9/6205=27...(4) HB2 SER 13 - HA GLN 16 far 0 36 0 - 7.6-8.2 HB THR 95 - HA LYS 109 far 0 100 0 - 7.9-8.7 HA2 GLY 2 - HA GLN 16 far 0 44 0 - 8.4-31.9 HA THR 33 - HA GLN 16 far 0 23 0 - 8.5-11.9 HB2 SER 13 - HA LYS 109 far 0 83 0 - 9.4-11.4 HA3 GLY 2 - HA GLN 16 far 0 44 0 - 9.5-31.9 HA ILE 34 - HA GLN 16 far 0 44 0 - 9.7-13.2 Violated in 1 structures by 0.02 A. Peak 6209 from cnoeabs.peaks (4.05, 3.89, 62.40 ppm; 2.85 A): 4 out of 4 assignments used, quality = 1.00: HA SER 112 + HB2 SER 112 OK 94 99 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) HA SER 112 + HB3 SER 112 OK 94 99 100 94 2.3-3.0 3.0=84, 3.0/1347=22...(10) * HA LYS 109 + HB3 SER 112 OK 40 100 70 58 2.7-5.0 6208=24, 6206/1.8=21...(4) HA LYS 109 + HB2 SER 112 OK 29 100 50 58 2.9-5.3 6206=23, 6208/1.8=22...(4) Violated in 0 structures by 0.00 A. Peak 6210 from cnoeabs.peaks (7.58, 4.05, 58.55 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.92: * H SER 113 + HA LYS 109 OK 92 100 100 92 4.3-4.8 572/6205=48...(5) HE3 TRP 20 - HA GLN 16 far 0 24 0 - 6.5-7.4 Violated in 14 structures by 0.08 A. Peak 6211 from cnoeabs.peaks (8.03, 2.98, 64.26 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA VAL 110 OK 100 100 100 100 4.4-4.9 1753=100, 565/3.5=87...(7) H THR 116 - HA VAL 110 far 0 92 0 - 7.9-8.7 H GLN 42 - HA VAL 110 far 0 85 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 6212 from cnoeabs.peaks (7.58, 2.98, 64.26 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H SER 113 + HA VAL 110 OK 100 100 100 100 3.4-3.8 1760=100, 1351/6215=62...(9) Violated in 0 structures by 0.00 A. Peak 6213 from cnoeabs.peaks (4.15, 2.98, 64.26 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 113 + HA VAL 110 OK 100 100 100 100 2.4-3.8 6214=100, 1.8/6215=82...(12) HA ASN 108 - HA VAL 110 far 0 97 0 - 6.5-6.7 HA ALA 98 - HA VAL 110 far 0 90 0 - 7.2-8.4 HA PHE 83 - HA VAL 110 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 6214 from cnoeabs.peaks (2.98, 4.15, 63.31 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB2 SER 113 OK 100 100 100 100 2.4-3.8 6213=97, 6215/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 6215 from cnoeabs.peaks (4.30, 2.98, 64.26 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 113 + HA VAL 110 OK 100 100 100 100 2.9-4.3 6216=87, 1.8/6214=75...(11) HA LEU 114 - HA VAL 110 far 0 100 0 - 6.4-7.1 HA GLU 94 - HA VAL 110 far 0 63 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6216 from cnoeabs.peaks (2.98, 4.30, 63.31 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB3 SER 113 OK 100 100 100 100 2.9-4.3 6215=100, 6214/1.8=81...(11) Violated in 0 structures by 0.00 A. Peak 6217 from cnoeabs.peaks (7.97, 2.98, 64.26 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + HA VAL 110 OK 100 100 100 100 4.2-5.0 1766=92, 1516/1760=79...(7) Violated in 0 structures by 0.00 A. Peak 6218 from cnoeabs.peaks (7.58, 3.61, 57.62 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HA LEU 111 OK 100 100 100 100 4.0-4.5 572/3.6=86, 1752/2.9=78...(13) HE3 TRP 20 - HA LEU 111 far 0 60 0 - 7.0-8.0 H LYS 119 - HA LEU 111 far 0 87 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6219 from cnoeabs.peaks (7.97, 3.61, 57.62 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 114 + HA LEU 111 OK 100 100 100 100 3.1-3.7 1354/6220=55, 1765=55...(16) H THR 17 - HA LEU 111 far 0 78 0 - 7.0-7.9 H SER 44 - HA LEU 111 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 6220 from cnoeabs.peaks (2.08, 3.61, 57.62 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 114 + HA LEU 111 OK 100 100 100 100 2.8-4.7 1.8/6222=67, 3.1/7945=55...(19) HB3 GLU 38 - HA LEU 111 far 0 78 0 - 6.5-9.3 HG LEU 21 - HA LEU 111 far 0 100 0 - 7.7-8.9 HB2 LEU 101 - HA LEU 111 far 0 87 0 - 7.8-10.0 HB3 GLN 16 - HA LEU 111 far 0 100 0 - 8.7-11.6 HB2 GLN 16 - HA LEU 111 far 0 100 0 - 8.9-11.2 Violated in 1 structures by 0.03 A. Peak 6221 from cnoeabs.peaks (3.61, 2.08, 41.47 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + HB2 LEU 114 OK 100 100 100 100 2.8-4.7 6220=100, 6222/1.8=79...(19) HA VAL 115 + HB2 LEU 114 OK 97 97 100 100 3.9-4.6 3.0/582=80, ~583=46...(16) Violated in 0 structures by 0.00 A. Peak 6222 from cnoeabs.peaks (1.50, 3.61, 57.62 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 114 + HA LEU 111 OK 100 100 100 100 3.4-5.1 1.8/6220=86, 3.1/7945=64...(15) HG2 LYS 109 - HA LEU 111 far 0 83 0 - 8.8-9.3 Violated in 11 structures by 0.15 A. Peak 6223 from cnoeabs.peaks (3.61, 1.50, 41.47 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + HB3 LEU 114 OK 100 100 100 100 3.4-5.1 6222=100, 6220/1.8=89...(15) HA VAL 115 + HB3 LEU 114 OK 97 97 100 100 3.9-4.9 3.0/583=69, ~582=56...(16) Violated in 0 structures by 0.00 A. Peak 6224 from cnoeabs.peaks (8.37, 3.61, 57.62 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA LEU 111 OK 100 100 100 100 3.8-4.6 1517/6219=75...(14) Violated in 0 structures by 0.00 A. Peak 6225 from cnoeabs.peaks (7.97, 4.06, 61.58 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HA SER 112 OK 100 100 100 100 3.8-4.9 1763=85, 1516/3.6=73...(10) H THR 17 - HA SER 112 far 0 78 0 - 8.8-10.3 Violated in 11 structures by 0.12 A. Peak 6226 from cnoeabs.peaks (8.37, 4.06, 61.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA SER 112 OK 100 100 100 100 3.3-3.8 1770=100, 5113/7974=75...(11) Violated in 0 structures by 0.00 A. Peak 6227 from cnoeabs.peaks (2.14, 4.06, 61.58 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HA SER 112 OK 100 100 100 100 2.7-3.6 6228=88, 2.1/7974=74...(12) Violated in 0 structures by 0.00 A. Peak 6228 from cnoeabs.peaks (4.06, 2.14, 31.33 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 112 + HB VAL 115 OK 100 100 100 100 2.7-3.6 6227=100, 7974/2.1=79...(12) HA LYS 109 - HB VAL 115 far 0 99 0 - 8.4-9.2 HA VAL 120 - HB VAL 115 far 0 73 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6229 from cnoeabs.peaks (8.02, 4.06, 61.58 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H THR 116 + HA SER 112 OK 96 100 100 96 3.5-4.7 1776=47, 589/6227=46...(7) H SER 112 + HA SER 112 OK 92 92 100 100 2.7-2.8 3.0=100 H THR 17 - HA SER 112 far 0 73 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 6231 from cnoeabs.peaks (8.02, 4.44, 62.45 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: * H THR 116 + HA SER 113 OK 100 100 100 100 3.6-4.1 1775=100, 1366/6232=91...(9) H SER 112 + HA SER 113 OK 91 92 100 99 5.3-5.4 572/3.0=90, 1764/3.6=50...(6) Violated in 0 structures by 0.00 A. Peak 6232 from cnoeabs.peaks (4.37, 4.44, 62.45 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.95: * HB THR 116 + HA SER 113 OK 95 100 100 95 3.0-3.6 6233=85, 1366/1775=42...(5) HA LEU 93 - HA SER 113 far 0 97 0 - 7.1-8.4 HB THR 116 - HA THR 121 far 0 45 0 - 9.1-10.2 HA LEU 93 - HA THR 121 far 0 41 0 - 10.0-13.2 Violated in 2 structures by 0.01 A. Peak 6233 from cnoeabs.peaks (4.44, 4.37, 67.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 113 + HB THR 116 OK 100 100 100 100 3.0-3.6 6232=100, 1775/1366=47...(5) HA THR 121 - HB THR 116 far 0 60 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6235 from cnoeabs.peaks (8.02, 4.29, 57.63 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + HA LEU 114 OK 100 100 100 100 4.1-5.1 1773=100, 587/3.6=70...(6) H SER 112 - HA LEU 114 far 0 92 0 - 6.8-7.4 H THR 17 - HA LEU 114 far 0 73 0 - 8.1-9.2 Violated in 15 structures by 0.26 A. Peak 6236 from cnoeabs.peaks (8.66, 4.29, 57.63 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HA LEU 114 OK 100 100 100 100 3.2-3.8 1780=84, 1371/6239=55...(10) H VAL 120 - HA LEU 114 far 0 97 0 - 7.8-8.4 H LEU 59 - HA LEU 114 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 6237 from cnoeabs.peaks (1.77, 4.29, 57.63 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 117 + HA LEU 114 OK 99 100 100 99 2.6-3.9 1.8/6239=72, 6238=51...(9) HG LEU 117 + HA LEU 114 OK 95 97 100 98 3.6-5.3 2.1/7941=62, 3.0/6239=56...(7) HB2 LEU 45 - HA LEU 114 far 0 83 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6238 from cnoeabs.peaks (4.29, 1.77, 41.55 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 114 + HB2 LEU 117 OK 100 100 100 100 2.6-3.9 6239/1.8=91, 7941/3.1=68...(9) HB3 SER 113 + HB2 LEU 117 OK 21 100 45 46 4.5-8.0 5085/8007=16...(6) HA ALA 122 - HB2 LEU 117 far 0 73 0 - 8.4-11.9 HA GLU 94 - HB2 LEU 117 far 0 73 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 6239 from cnoeabs.peaks (2.23, 4.29, 57.63 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HA LEU 114 OK 100 100 100 100 2.2-2.8 6240=63, 3.1/7941=52...(9) HG2 GLU 94 - HA LEU 114 far 0 99 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 6240 from cnoeabs.peaks (4.29, 2.23, 41.55 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 114 + HB3 LEU 117 OK 100 100 100 100 2.2-2.8 6239=100, 7941/3.1=63...(9) HB3 SER 113 - HB3 LEU 117 poor 19 100 35 55 4.7-7.3 5085/7958=29...(6) HA ALA 122 - HB3 LEU 117 far 0 73 0 - 9.4-11.2 HA GLU 94 - HB3 LEU 117 far 0 73 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 6241 from cnoeabs.peaks (7.74, 4.29, 57.63 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 118 + HA LEU 114 OK 100 100 100 100 4.0-4.6 1786=100, 599/6239=69...(8) H LEU 58 - HA LEU 114 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6243 from cnoeabs.peaks (7.74, 3.62, 65.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 118 + HA VAL 115 OK 100 100 100 100 3.6-4.3 1785=100, 1378/6246=63...(8) Violated in 0 structures by 0.00 A. Peak 6244 from cnoeabs.peaks (0.82, 3.62, 65.99 ppm; 3.08 A): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 115 + HA VAL 115 OK 98 99 100 100 2.2-2.3 3.2=89, 2.1/5102=61...(16) * HB2 ASN 118 + HA VAL 115 OK 52 100 65 80 3.6-5.5 1.8/6246=41...(6) QD1 LEU 111 - HA VAL 115 far 0 71 0 - 5.5-7.0 QD1 LEU 93 - HA VAL 115 far 0 99 0 - 6.4-7.2 QD2 LEU 91 - HA VAL 115 far 0 99 0 - 9.2-10.2 QD1 LEU 59 - HA VAL 115 far 0 83 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 6245 from cnoeabs.peaks (3.62, 0.82, 37.24 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 115 + HB2 ASN 118 OK 99 100 100 99 3.6-5.5 6246/1.8=87...(6) HA LEU 111 - HB2 ASN 118 far 0 97 0 - 8.9-10.6 Violated in 8 structures by 0.15 A. Peak 6246 from cnoeabs.peaks (2.35, 3.62, 65.99 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.94: * HB3 ASN 118 + HA VAL 115 OK 94 100 95 99 3.2-6.3 6247=85, 1.8/6245=65...(6) HG2 MET 11 - HA VAL 115 far 0 71 0 - 9.5-15.4 HB2 LEU 54 - HA VAL 115 far 0 78 0 - 9.8-11.6 Violated in 10 structures by 0.24 A. Peak 6247 from cnoeabs.peaks (3.62, 2.35, 37.24 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: * HA VAL 115 + HB3 ASN 118 OK 95 100 95 100 3.2-6.3 6246=100, 6245/1.8=73...(6) HA LEU 111 - HB3 ASN 118 far 0 97 0 - 8.6-11.9 Violated in 8 structures by 0.13 A. Peak 6248 from cnoeabs.peaks (7.60, 3.62, 65.99 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HA VAL 115 OK 100 100 100 100 4.4-4.9 1791=100, 603/1785=75...(10) H SER 113 - HA VAL 115 far 0 87 0 - 6.6-7.3 Violated in 2 structures by 0.00 A. Peak 6250 from cnoeabs.peaks (7.60, 3.83, 66.80 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HA THR 116 OK 100 100 100 100 3.1-3.6 7981/5127=63...(21) H SER 113 - HA THR 116 far 0 87 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 6251 from cnoeabs.peaks (1.88, 3.83, 66.80 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 119 + HA THR 116 OK 100 100 100 100 2.0-2.8 8457/5127=50, 6252=49...(20) HB ILE 22 + HA THR 19 OK 60 64 100 94 2.6-3.4 5982=44, 3.9/1565=37...(12) HB2 GLU 28 - HA THR 19 far 0 75 0 - 8.5-10.5 HB3 GLU 28 - HA THR 19 far 0 82 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 6252 from cnoeabs.peaks (3.83, 1.88, 32.09 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + HB2 LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 * HA THR 116 + HB2 LYS 119 OK 98 100 100 98 2.0-2.8 6253/1.8=40, 6251=40...(19) Violated in 0 structures by 0.00 A. Peak 6253 from cnoeabs.peaks (1.94, 3.83, 66.80 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 119 + HA THR 116 OK 100 100 100 100 3.5-4.4 6254=49, 1384/6250=44...(18) HB2 LEU 21 + HA THR 19 OK 30 79 55 68 4.9-5.8 4.6/1565=33, 3.8/1558=32...(8) HB3 PRO 30 - HA THR 19 far 0 93 0 - 7.4-10.9 HB3 GLU 94 - HA THR 116 far 0 97 0 - 7.6-9.9 HG LEU 58 - HA THR 116 far 0 97 0 - 8.2-11.8 Violated in 4 structures by 0.04 A. Peak 6254 from cnoeabs.peaks (3.83, 1.94, 32.09 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.5-2.7 3.0=100 * HA THR 116 + HB3 LYS 119 OK 98 100 100 98 3.5-4.4 6253=47, 6251/1.8=35...(17) HB2 SER 29 - HB3 PRO 30 far 0 71 0 - 6.1-7.0 HB3 SER 29 - HB3 PRO 30 far 0 73 0 - 7.4-7.6 HA THR 19 - HB3 PRO 30 far 0 79 0 - 7.4-10.9 HA GLU 15 - HB3 PRO 30 far 0 67 0 - 8.9-12.3 HB2 SER 35 - HB3 PRO 30 far 0 52 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6255 from cnoeabs.peaks (8.65, 3.83, 66.80 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA THR 116 OK 100 100 100 100 3.4-3.7 1394/8061=76...(20) H LEU 117 + HA THR 116 OK 97 97 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6257 from cnoeabs.peaks (8.65, 3.99, 57.98 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + HA LEU 117 OK 99 100 100 99 3.7-4.4 1395/8060=62, 1795=61...(13) H LEU 117 + HA LEU 117 OK 97 97 100 100 2.7-2.8 3.0=100 H LEU 59 - HA LEU 117 far 0 90 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 6258 from cnoeabs.peaks (2.30, 3.99, 57.98 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 120 + HA LEU 117 OK 100 100 100 100 4.6-5.5 6259=97, 2.1/8060=89...(19) HB2 CYS 87 + HA LEU 117 OK 20 60 100 34 4.1-5.3 7540/7607=11...(5) HG3 GLU 94 - HA LEU 117 far 0 60 0 - 7.2-12.4 Violated in 15 structures by 0.21 A. Peak 6259 from cnoeabs.peaks (3.99, 2.30, 31.75 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 117 + HB VAL 120 OK 100 100 100 100 4.6-5.5 8060/2.1=87, 6258=83...(19) HA THR 62 - HB3 PRO 60 far 0 59 0 - 7.1-8.3 Violated in 20 structures by 0.86 A. Peak 6261 from cnoeabs.peaks (8.65, 3.55, 56.04 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + HA ASN 118 OK 100 100 100 100 4.5-5.4 1794/3.0=84, 609/3.6=81...(10) H LEU 117 + HA ASN 118 OK 95 97 100 98 5.3-5.5 1520/3.0=82, 1789/3.6=41...(9) H LEU 59 - HA ASN 118 far 0 90 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 6262 from cnoeabs.peaks (7.69, 3.55, 56.04 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: * H THR 121 + HA ASN 118 OK 99 100 100 99 3.4-4.2 1800=74, 1792/3.6=58...(9) Violated in 1 structures by 0.01 A. Peak 6263 from cnoeabs.peaks (4.56, 3.55, 56.04 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + HA ASN 118 OK 100 100 100 100 4.2-4.9 6264=85, 2.1/8092=83...(7) Violated in 0 structures by 0.00 A. Peak 6264 from cnoeabs.peaks (3.55, 4.56, 69.65 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 118 + HB THR 121 OK 100 100 100 100 4.2-4.9 6263=100, 8092/2.1=84...(7) HD2 PRO 60 - HB THR 121 poor 8 100 30 28 6.1-8.9 7090/2.1=12, 4.8/8081=12 Violated in 0 structures by 0.00 A. Peak 6266 from cnoeabs.peaks (7.69, 3.83, 59.51 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HA LYS 119 OK 100 100 100 100 3.7-4.7 624/1805=78, 1792/3.0=77...(6) Violated in 2 structures by 0.01 A. Peak 6267 from cnoeabs.peaks (7.65, 3.83, 59.51 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 122 + HA LYS 119 OK 99 100 100 99 3.2-3.8 1805=84, 1402/6272=66...(7) Violated in 2 structures by 0.00 A. Peak 6272 from cnoeabs.peaks (1.41, 3.83, 59.51 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.90: * QB ALA 122 + HA LYS 119 OK 90 100 100 90 2.5-3.0 1402/6267=55, 6273=50...(6) HB3 LEU 91 - HA LYS 119 far 0 90 0 - 8.5-9.6 HG LEU 59 - HA LYS 119 far 0 97 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6273 from cnoeabs.peaks (3.83, 1.41, 18.59 ppm; 3.42 A): 3 out of 6 assignments used, quality = 0.99: * HA LYS 119 + QB ALA 122 OK 98 100 100 98 2.5-3.0 6272=90, 6267/1402=51...(6) HA LEU 77 + QB ALA 98 OK 53 57 100 92 2.8-3.6 4019/7345=54, 7343=43...(10) HA3 GLY 88 + QB ALA 89 OK 27 47 65 88 4.2-4.9 4.3=50, 3.0/7550=35...(8) HA2 GLY 88 - QB ALA 89 poor 18 40 50 88 4.3-4.9 4.3=50, 3.0/7550=35...(8) HA THR 116 - QB ALA 122 far 0 100 0 - 6.7-7.3 HA3 GLY 104 - QB ALA 98 far 0 37 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 6275 from cnoeabs.peaks (7.65, 4.08, 64.53 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + HA VAL 120 OK 100 100 100 100 4.3-5.0 1803=100, 624/3.6=85...(12) Violated in 16 structures by 0.21 A. Peak 6276 from cnoeabs.peaks (8.16, 4.08, 64.53 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA VAL 120 OK 100 100 100 100 3.7-4.0 1809=100, 1408/6279=73...(8) Violated in 0 structures by 0.00 A. Peak 6277 from cnoeabs.peaks (2.75, 4.08, 64.53 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HA VAL 120 OK 100 100 100 100 2.8-4.2 6278=100, 1.8/6279=92...(4) Violated in 0 structures by 0.00 A. Peak 6278 from cnoeabs.peaks (4.08, 2.75, 40.70 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: * HA VAL 120 + HB2 ASP 123 OK 98 100 100 98 2.8-4.2 6279/1.8=78, 6277=69...(4) Violated in 0 structures by 0.00 A. Peak 6279 from cnoeabs.peaks (2.66, 4.08, 64.53 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HA VAL 120 OK 100 100 100 100 3.0-3.9 6280=99, 1.8/6278=78...(5) Violated in 0 structures by 0.00 A. Peak 6280 from cnoeabs.peaks (4.08, 2.66, 40.70 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + HB3 ASP 123 OK 100 100 100 100 3.0-3.9 6279=100, 6278/1.8=79...(5) Violated in 0 structures by 0.00 A. Peak 6281 from cnoeabs.peaks (8.16, 4.41, 62.70 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA THR 121 OK 100 100 100 100 3.6-4.2 1807=100, 1525/3.6=89...(8) Violated in 0 structures by 0.00 A. Peak 6284 from cnoeabs.peaks (2.09, 2.98, 38.58 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.93: HB2 GLU 15 + HB2 ASN 12 OK 93 100 100 93 2.1-4.1 6285/1.8=77, ~8176=38...(4) HB3 GLN 16 - HB2 ASN 12 far 15 97 15 - 4.8-8.6 HB2 GLN 16 - HB2 ASN 12 far 14 97 15 - 4.6-9.3 HB3 GLU 38 - HB2 ASN 12 far 0 57 0 - 6.4-11.6 Violated in 0 structures by 0.00 A. Peak 6285 from cnoeabs.peaks (2.10, 2.88, 38.58 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.96: HB2 GLU 15 + HB3 ASN 12 OK 96 99 100 98 2.1-4.4 6284/1.8=79, 806/8419=56...(5) HB2 GLN 16 - HB3 ASN 12 far 14 90 15 - 4.8-9.1 HB3 GLN 16 - HB3 ASN 12 far 9 92 10 - 4.4-9.2 Violated in 0 structures by 0.00 A. Peak 6287 from cnoeabs.peaks (0.93, 4.21, 60.93 ppm; 4.06 A): 3 out of 8 assignments used, quality = 0.99: QG2 VAL 115 + HA SER 13 OK 98 100 100 98 2.5-4.7 7972/3.0=69, 6288/3.0=62...(10) QD1 LEU 27 + HA VAL 26 OK 64 99 70 93 4.3-6.1 2290/3.6=33, ~6495=24...(17) QD2 LEU 27 + HA VAL 26 OK 23 98 25 93 4.5-6.8 4.4/94=26, ~6495=24...(19) QG2 VAL 49 - HA VAL 26 far 5 97 5 - 4.9-8.9 QD1 LEU 41 - HA SER 13 far 0 100 0 - 6.0-8.6 QG2 ILE 22 - HA VAL 26 far 0 99 0 - 6.7-7.5 QD1 LEU 41 - HA VAL 26 far 0 99 0 - 8.6-12.6 QD1 ILE 63 - HA VAL 26 far 0 94 0 - 8.9-10.3 Violated in 2 structures by 0.02 A. Peak 6288 from cnoeabs.peaks (0.93, 3.87, 63.11 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.96: QG2 VAL 115 + HB2 SER 13 OK 96 98 100 98 1.9-2.8 7972/1.8=83, 7975/3.0=31...(12) QD1 LEU 41 - HB2 SER 13 far 5 100 5 - 5.1-8.4 QG2 ILE 22 - HA THR 33 far 0 91 0 - 8.2-10.2 QD1 LEU 41 - HA THR 33 far 0 95 0 - 9.2-12.1 QD1 LEU 41 - HB2 SER 35 far 0 92 0 - 9.3-12.2 QD2 LEU 27 - HA THR 33 far 0 90 0 - 9.8-12.3 QD2 LEU 27 - HB2 SER 13 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6289 from cnoeabs.peaks (0.92, 3.76, 63.11 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 115 + HB3 SER 13 OK 99 99 100 99 2.0-3.8 7972=93, 6288/1.8=54...(11) QD1 LEU 41 - HB3 SER 13 far 0 93 0 - 5.3-9.0 QD2 LEU 41 - HB3 SER 13 far 0 60 0 - 6.1-8.5 QD2 LEU 41 - HB3 SER 35 far 0 58 0 - 8.9-12.6 QD1 LEU 41 - HB3 SER 35 far 0 91 0 - 9.4-12.4 Violated in 4 structures by 0.01 A. Peak 6290 from cnoeabs.peaks (0.76, 3.76, 63.11 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: HG LEU 111 + HB3 SER 13 OK 89 95 100 95 2.7-4.9 ~7901=46, 2.1/6291=38...(12) Violated in 10 structures by 0.21 A. Peak 6291 from cnoeabs.peaks (0.81, 3.76, 63.11 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 111 + HB3 SER 13 OK 86 97 90 99 2.9-5.9 2.1/6290=70, 7901/1.8=67...(9) QG1 VAL 115 + HB3 SER 13 OK 76 78 100 97 2.6-5.4 2.1/6289=80, ~6288=50...(7) HB2 ASN 118 - HB3 SER 13 far 0 93 0 - 7.6-12.0 QD1 LEU 93 - HB3 SER 13 far 0 81 0 - 9.5-11.3 Violated in 4 structures by 0.03 A. Peak 6292 from cnoeabs.peaks (0.80, 3.87, 63.11 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 111 + HB2 SER 13 OK 99 99 100 100 3.4-4.5 7901=99, ~6290=56...(9) QG1 VAL 115 + HB2 SER 13 OK 68 68 100 100 2.3-4.4 2.1/6288=82, ~7972=63...(9) QD1 ILE 22 - HA THR 33 far 0 94 0 - 6.4-7.9 HB2 ASN 118 - HB2 SER 13 far 0 87 0 - 7.7-11.0 QD1 LEU 93 - HB2 SER 13 far 0 71 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6293 from cnoeabs.peaks (0.53, 3.87, 63.11 ppm; 4.47 A): 3 out of 6 assignments used, quality = 0.87: QG2 ILE 34 + HA THR 33 OK 58 60 100 96 5.4-5.6 4.0/5535=64, 3.0/8184=53...(9) HG12 ILE 34 + HA THR 33 OK 56 62 95 94 4.0-6.0 2.1/8184=59, 4.6/5535=54...(9) QG2 ILE 34 + HB2 SER 35 OK 30 58 100 51 4.4-5.8 6661/4.5=40, 6626/3.0=17 HG12 ILE 34 - HB2 SER 35 far 0 60 0 - 6.8-9.1 QD2 LEU 45 - HB2 SER 13 far 0 60 0 - 9.0-10.6 QG2 ILE 34 - HB2 SER 13 far 0 68 0 - 9.3-11.0 Violated in 4 structures by 0.01 A. Peak 6295 from cnoeabs.peaks (1.32, 4.02, 55.48 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 17 + HA ALA 14 OK 99 99 100 100 3.2-3.9 2.1/5952=83, 6341=73...(14) QB ALA 43 - HA ALA 14 far 0 95 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6296 from cnoeabs.peaks (1.21, 4.02, 55.48 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HA ALA 14 OK 100 100 100 100 3.4-4.3 8398/2.1=81...(15) HB3 LEU 111 + HA ALA 14 OK 79 99 80 100 5.0-6.5 3.1/7902=78, ~7911=46...(15) Violated in 0 structures by 0.00 A. Peak 6297 from cnoeabs.peaks (0.92, 4.02, 55.48 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 41 + HA ALA 14 OK 95 96 100 99 1.9-5.0 8264/2.1=68, 2.1/6755=57...(18) QG2 VAL 115 + HA ALA 14 OK 86 100 100 86 4.0-5.1 8603/6312=31...(10) QD2 LEU 27 - HA ALA 14 far 0 100 0 - 6.6-8.8 HB2 GLN 42 - HA ALA 14 far 0 100 0 - 8.1-11.3 QD1 LEU 27 - HA ALA 14 far 0 99 0 - 8.5-10.5 Violated in 6 structures by 0.17 A. Peak 6298 from cnoeabs.peaks (0.76, 4.02, 55.48 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: HG LEU 111 + HA ALA 14 OK 99 100 100 99 3.1-4.5 2.1/7902=72, ~7911=41...(22) QD2 LEU 111 + HA ALA 14 OK 75 76 100 99 2.4-4.0 2.1/7902=73, ~7911=41...(24) Violated in 2 structures by 0.01 A. Peak 6302 from cnoeabs.peaks (2.24, 4.02, 55.48 ppm; 4.77 A): 4 out of 5 assignments used, quality = 1.00: HG3 GLU 15 + HA ALA 14 OK 98 98 100 100 5.2-6.1 6321/2.1=76, 809/3.6=71...(10) HG3 GLU 38 + HA ALA 14 OK 94 100 95 99 4.3-7.9 6711/2.1=49, ~6308=48...(16) HB3 PRO 37 + HA ALA 14 OK 65 65 100 100 5.0-6.0 ~6678=73, ~6307=71...(17) HG2 GLU 38 + HA ALA 14 OK 64 100 65 99 4.1-8.2 6711/2.1=49, ~6308=48...(16) HB3 LEU 117 - HA ALA 14 far 0 98 0 - 9.9-11.6 Violated in 1 structures by 0.00 A. Peak 6303 from cnoeabs.peaks (1.21, 1.47, 17.70 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + QB ALA 14 OK 99 99 100 100 2.7-3.8 8398=89, 8266/8263=59...(19) HB3 LEU 111 + QB ALA 14 OK 99 100 100 99 4.3-5.2 3.1/7911=69, ~7902=37...(17) Violated in 0 structures by 0.00 A. Peak 6304 from cnoeabs.peaks (0.91, 1.47, 17.70 ppm; 3.59 A): 3 out of 7 assignments used, quality = 0.98: QD2 LEU 41 + QB ALA 14 OK 80 81 100 99 2.0-3.7 8263=67, 2.1/8264=65...(16) QD1 LEU 41 + QB ALA 14 OK 78 78 100 99 1.8-4.5 8264=71, 2.1/8263=61...(20) QG2 VAL 115 + QB ALA 14 OK 45 93 55 87 4.3-5.5 7977/6306=38...(11) QD2 LEU 27 - QB ALA 14 far 0 95 0 - 5.6-7.9 HB2 GLN 42 - QB ALA 14 far 0 99 0 - 6.1-8.8 QD1 LEU 27 - QB ALA 14 far 0 90 0 - 7.2-9.2 QG2 ILE 22 - QB ALA 14 far 0 93 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 6305 from cnoeabs.peaks (0.75, 1.47, 17.70 ppm; 3.54 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 111 + QB ALA 14 OK 99 100 100 99 3.2-4.3 2.1/7911=72, ~7902=39...(25) QD2 LEU 111 + QB ALA 14 OK 94 95 100 100 1.8-3.6 2.1/7911=72, ~7902=40...(29) QD1 LEU 114 + QB ALA 14 OK 30 78 90 42 4.3-5.3 5024/7911=15...(7) Violated in 0 structures by 0.00 A. Peak 6306 from cnoeabs.peaks (1.34, 1.47, 17.70 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + QB ALA 14 OK 99 99 100 99 4.0-4.7 8166/7911=59...(14) QB ALA 43 - QB ALA 14 far 0 100 0 - 7.3-8.3 QG2 THR 23 - QB ALA 14 far 0 87 0 - 9.5-10.9 Violated in 20 structures by 0.49 A. Peak 6307 from cnoeabs.peaks (1.79, 1.47, 17.70 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 37 + QB ALA 14 OK 100 100 100 100 1.9-2.5 6678=92, 2.3/6682=52...(21) HG2 GLN 42 - QB ALA 14 far 0 60 0 - 6.7-8.6 HG3 PRO 30 - QB ALA 14 far 0 71 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 6308 from cnoeabs.peaks (1.93, 1.47, 17.70 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.96: HB2 GLU 38 + QB ALA 14 OK 96 97 100 100 2.9-4.8 3.0/6707=71...(15) HB3 MET 11 - QB ALA 14 far 0 93 0 - 7.1-10.3 HB2 LEU 21 - QB ALA 14 far 0 100 0 - 7.9-9.2 Violated in 6 structures by 0.07 A. Peak 6309 from cnoeabs.peaks (2.07, 1.47, 17.70 ppm; 3.80 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLU 38 + QB ALA 14 OK 94 95 100 99 3.3-4.9 1.8/6308=62, 3.0/6707=60...(15) HB2 GLU 15 + QB ALA 14 OK 91 93 100 98 4.2-4.9 3.0/8187=54, 806/27=54...(12) HG3 PRO 37 + QB ALA 14 OK 76 76 100 100 2.6-3.5 2.3/6307=69, 1.8/6682=62...(16) HB3 GLN 16 - QB ALA 14 far 0 99 0 - 5.6-7.6 HB2 LEU 114 - QB ALA 14 far 0 98 0 - 5.8-7.1 HB2 GLN 16 - QB ALA 14 far 0 99 0 - 5.9-7.3 HG LEU 21 - QB ALA 14 far 0 97 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 6310 from cnoeabs.peaks (2.23, 1.47, 17.70 ppm; 3.22 A): 5 out of 5 assignments used, quality = 1.00: HB3 PRO 37 + QB ALA 14 OK 93 95 100 99 3.2-3.9 1.8/6307=57, 2.3/6682=40...(17) HG2 GLU 38 + QB ALA 14 OK 88 96 95 96 2.1-5.0 6711=47, 1.8/6711=35...(19) HG3 GLU 38 + QB ALA 14 OK 87 95 95 96 2.0-5.1 6711=47, 1.8/6711=35...(19) HG3 GLU 15 + QB ALA 14 OK 67 76 100 89 3.2-4.4 1.8/6318=32, 4.1/8187=29...(12) HG2 PRO 37 + QB ALA 14 OK 67 68 100 98 1.9-2.4 2.3/6307=51, 1.8/6685=39...(19) Violated in 0 structures by 0.00 A. Peak 6311 from cnoeabs.peaks (3.76, 1.47, 17.70 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 38 + QB ALA 14 OK 100 100 100 100 2.3-3.2 6707=92, 3.0/6704=50...(22) HB3 SER 13 + QB ALA 14 OK 45 99 60 75 3.8-5.6 24/2.9=34, 6291/7911=23...(8) HB3 SER 35 - QB ALA 14 far 0 100 0 - 8.5-10.0 HD2 PRO 30 - QB ALA 14 far 0 98 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 6312 from cnoeabs.peaks (5.04, 4.02, 55.48 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + HA ALA 14 OK 100 100 100 100 2.6-3.8 2.8/5952=79, 3.0/6295=68...(11) Violated in 0 structures by 0.00 A. Peak 6313 from cnoeabs.peaks (5.03, 1.47, 17.70 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + QB ALA 14 OK 100 100 100 100 4.2-5.2 3.0/6306=85, 6312/2.1=80...(11) Violated in 2 structures by 0.01 A. Peak 6314 from cnoeabs.peaks (8.51, 1.47, 17.70 ppm; 4.19 A): 4 out of 4 assignments used, quality = 1.00: H GLU 38 + QB ALA 14 OK 99 99 100 100 2.7-3.5 6704=98, 3.0/6707=70...(19) H SER 13 + QB ALA 14 OK 59 96 100 62 3.9-4.4 1428/2.9=53, 4.0/6311=17 H LEU 41 + QB ALA 14 OK 57 60 100 94 3.9-5.2 4.3/8264=48, 4.3/8263=45...(10) H PHE 40 + QB ALA 14 OK 54 73 90 81 4.8-5.8 1579/6707=39...(12) Violated in 0 structures by 0.00 A. Peak 6315 from cnoeabs.peaks (8.01, 1.47, 17.70 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.98: H THR 17 + QB ALA 14 OK 97 97 100 100 4.3-4.6 5951/2.1=85, 821/6306=75...(14) H THR 19 + QB ALA 14 OK 29 95 40 76 6.1-7.1 49/8398=64, 5959/8187=33 H SER 112 - QB ALA 14 far 0 63 0 - 6.6-7.7 H THR 116 - QB ALA 14 far 0 95 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 6316 from cnoeabs.peaks (6.98, 1.47, 17.70 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.98: QE PHE 107 + QB ALA 14 OK 97 97 100 100 2.0-3.4 7890/7911=73...(24) HD22 ASN 12 + QB ALA 14 OK 21 83 80 32 3.5-7.2 6286/6321=29, 6286/6711=1 HD22 ASN 108 - QB ALA 14 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6317 from cnoeabs.peaks (1.78, 2.37, 36.48 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 37 + HG2 GLU 15 OK 100 100 100 100 3.7-5.7 6322/1.8=83, 2.3/8256=81...(11) HG3 PRO 30 - HG2 GLU 15 far 0 81 0 - 7.7-12.7 HB2 LYS 32 - HG2 GLU 15 far 0 100 0 - 9.8-15.2 Violated in 3 structures by 0.11 A. Peak 6318 from cnoeabs.peaks (1.46, 2.37, 36.48 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 14 + HG2 GLU 15 OK 100 100 100 100 3.8-4.7 6321/1.8=80, 27/1922=73...(14) Violated in 1 structures by 0.00 A. Peak 6319 from cnoeabs.peaks (1.21, 3.85, 60.09 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HA GLU 15 OK 100 100 100 100 2.0-3.5 2.1/6320=62, 6361=60...(16) HB3 LEU 111 - HA GLU 15 far 0 98 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6320 from cnoeabs.peaks (0.99, 3.85, 60.09 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 18 + HA GLU 15 OK 98 100 100 99 4.2-5.2 2.1/6319=78, 8747=50...(10) HB3 LEU 27 - HA GLU 15 far 0 89 0 - 9.9-11.9 Violated in 20 structures by 0.54 A. Peak 6321 from cnoeabs.peaks (1.46, 2.25, 36.48 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 14 + HG3 GLU 15 OK 98 99 100 100 3.2-4.4 6318/1.8=77...(12) Violated in 0 structures by 0.00 A. Peak 6322 from cnoeabs.peaks (1.78, 2.25, 36.48 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 37 + HG3 GLU 15 OK 99 99 100 100 3.6-5.2 6317/1.8=74...(9) HG3 PRO 30 - HG3 GLU 15 far 0 90 0 - 9.5-11.7 Violated in 8 structures by 0.07 A. Peak 6323 from cnoeabs.peaks (1.25, 4.03, 58.89 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 19 + HA GLN 16 OK 100 100 100 100 2.4-5.1 6378=99, 2.1/5963=84...(6) QG2 THR 116 - HA LYS 109 far 0 39 0 - 8.4-9.9 QG2 ILE 80 - HA LYS 109 far 0 42 0 - 8.6-9.8 Violated in 7 structures by 0.15 A. Peak 6324 from cnoeabs.peaks (4.23, 2.30, 33.89 ppm; 4.54 A): 3 out of 3 assignments used, quality = 0.97: HA SER 13 + HG2 GLN 16 OK 93 93 100 100 2.4-6.0 8181=85, 8182/1.8=69...(9) HA THR 17 + HG2 GLN 16 OK 44 100 45 98 3.7-6.5 3.0/38=66, ~39=47...(14) HB THR 19 + HG2 GLN 16 OK 20 85 30 79 4.3-7.4 5963/1938=57...(4) Violated in 2 structures by 0.00 A. Peak 6325 from cnoeabs.peaks (4.22, 2.40, 33.89 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: HA SER 13 + HG3 GLN 16 OK 100 100 100 100 2.7-5.1 8182=87, 8181/1.8=77...(8) HA THR 17 + HG3 GLN 16 OK 41 92 45 98 3.5-6.5 3.0/39=69, ~38=48...(14) HB THR 19 - HG3 GLN 16 poor 15 60 25 - 5.6-7.6 Violated in 3 structures by 0.04 A. Peak 6331 from cnoeabs.peaks (2.09, 4.23, 67.21 ppm; 4.74 A): 4 out of 5 assignments used, quality = 1.00: HG LEU 21 + HA THR 17 OK 97 98 100 99 3.5-4.7 6407/3.2=67, ~6416=53...(15) HB3 GLN 16 + HA THR 17 OK 95 96 100 100 4.4-5.6 ~39=38, 5451/3.0=37...(23) HB2 GLN 16 + HA THR 17 OK 94 95 100 100 4.1-5.6 ~39=38, 5451/3.0=37...(23) HB2 LEU 114 + HA THR 17 OK 93 97 100 95 4.8-5.4 7942/3.2=68, ~7943=49...(8) HB2 GLU 15 - HA THR 17 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 6332 from cnoeabs.peaks (0.91, 4.23, 67.21 ppm; 4.64 A): 3 out of 8 assignments used, quality = 0.99: QG2 VAL 115 + HA THR 17 OK 91 93 100 98 4.6-5.6 7977/3.2=70, 8603/4.1=56...(7) QD1 LEU 41 + HA THR 17 OK 77 78 100 98 4.4-6.1 8265/3.2=68, 6354/3.5=60...(14) QD2 LEU 41 + HA THR 17 OK 75 81 95 98 4.0-6.2 ~8265=53, 8728/3.5=51...(14) QD2 LEU 27 - HA THR 17 far 5 95 5 - 6.1-8.2 QD1 LEU 27 - HA THR 17 far 0 90 0 - 7.2-9.1 QG2 ILE 22 - HA THR 17 far 0 93 0 - 8.3-9.5 QD1 LEU 117 - HA THR 17 far 0 100 0 - 8.4-9.5 QD1 LEU 126 - HA THR 17 far 0 100 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 6333 from cnoeabs.peaks (0.92, 4.33, 67.65 ppm; 4.04 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 115 + HB THR 17 OK 96 98 100 98 4.5-5.0 7977/2.1=74, 8603/2.8=60...(10) QD1 LEU 41 + HB THR 17 OK 88 89 100 99 2.1-4.1 8265/2.1=80, 2.1/6756=49...(14) QD2 LEU 41 + HB THR 17 OK 67 68 100 98 1.9-4.1 ~8265=55, 6756=45...(13) QD2 LEU 27 - HB THR 17 far 0 99 0 - 5.8-7.8 QD1 LEU 27 - HB THR 17 far 0 97 0 - 7.1-9.2 HB2 GLN 42 - HB THR 17 far 0 100 0 - 8.6-11.4 QD1 LEU 117 - HB THR 17 far 0 99 0 - 9.6-10.8 QG2 ILE 22 - HB THR 17 far 0 98 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6334 from cnoeabs.peaks (0.78, 4.33, 67.65 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 111 + HB THR 17 OK 90 90 100 100 2.5-3.7 8160=90, 8166/2.1=85...(12) QD1 ILE 22 - HB THR 17 far 0 83 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 6335 from cnoeabs.peaks (0.91, 1.33, 22.28 ppm; 2.97 A): 4 out of 12 assignments used, quality = 0.99: QG2 VAL 115 + QG2 THR 17 OK 83 93 100 89 3.5-4.3 7977=42, 8603/3.0=29...(14) QD2 LEU 41 + QG2 THR 17 OK 75 81 100 93 1.7-3.8 2.1/8265=57...(17) QD1 LEU 41 + QG2 THR 17 OK 73 78 100 94 1.9-4.0 8265=67, 8264/6306=21...(17) QD2 LEU 27 + QG2 THR 17 OK 20 95 40 54 4.0-5.9 6414/6416=16...(11) QD1 LEU 27 - QG2 THR 17 far 0 90 0 - 4.8-6.5 QD1 LEU 117 - QG2 THR 17 far 0 100 0 - 6.5-7.6 HB2 GLN 42 - QG2 THR 17 far 0 99 0 - 7.1-9.0 QG2 ILE 22 - QG2 THR 17 far 0 93 0 - 7.5-8.4 QD1 LEU 126 - QG2 THR 17 far 0 100 0 - 8.5-15.3 QD1 LEU 55 - QG2 THR 17 far 0 71 0 - 8.7-10.0 QD2 LEU 59 - QG2 THR 17 far 0 63 0 - 8.7-12.6 QG1 VAL 49 - QG2 THR 17 far 0 63 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 6336 from cnoeabs.peaks (0.72, 1.33, 22.28 ppm; 3.01 A): 3 out of 5 assignments used, quality = 0.97: QD1 LEU 114 + QG2 THR 17 OK 90 100 100 90 1.7-2.0 2.1/7959=46, 3.1/7943=29...(18) QD2 LEU 54 + QG2 THR 17 OK 60 95 100 64 3.5-4.3 2.1/6337=18...(11) QD2 LEU 111 + QG2 THR 17 OK 31 95 35 94 4.0-5.5 2.1/8166=51, 8167=25...(17) QD1 LEU 91 - QG2 THR 17 far 0 73 0 - 7.8-10.6 QD1 LEU 84 - QG2 THR 17 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6337 from cnoeabs.peaks (0.23, 1.33, 22.28 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QG2 THR 17 OK 98 99 100 100 3.1-3.9 2.1/6416=83, 2.1/6407=56...(20) QD1 LEU 54 + QG2 THR 17 OK 75 97 95 82 4.4-5.5 2.1/6336=29...(10) Violated in 0 structures by 0.00 A. Peak 6338 from cnoeabs.peaks (1.98, 1.33, 22.28 ppm; 4.23 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 114 + QG2 THR 17 OK 100 100 100 100 3.3-4.1 2.1/7959=83, 3.0/7943=62...(17) HB2 LEU 41 + QG2 THR 17 OK 97 100 100 97 3.4-4.5 3.1/8265=77, ~6756=26...(14) HG LEU 45 + QG2 THR 17 OK 56 99 65 87 5.0-6.2 2.1/8283=55, 2.1/8194=31...(9) HB2 LEU 55 - QG2 THR 17 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6339 from cnoeabs.peaks (2.09, 1.33, 22.28 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 114 + QG2 THR 17 OK 98 100 100 99 2.0-3.1 1.8/7943=52, 7942=51...(16) HG LEU 21 + QG2 THR 17 OK 98 100 100 98 2.0-3.3 2.1/6416=71, 6407=49...(19) HB2 GLN 16 - QG2 THR 17 far 0 99 0 - 5.4-6.8 HB3 GLN 16 - QG2 THR 17 far 0 99 0 - 5.7-6.9 HB2 GLU 15 - QG2 THR 17 far 0 100 0 - 7.1-8.0 HB3 GLU 38 - QG2 THR 17 far 0 65 0 - 7.6-9.1 HB2 ARG 57 - QG2 THR 17 far 0 92 0 - 8.5-10.4 HB2 LEU 101 - QG2 THR 17 far 0 95 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 6340 from cnoeabs.peaks (3.50, 1.33, 22.28 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.71: HA VAL 18 + QG2 THR 17 OK 71 71 100 100 3.2-3.6 3.0/45=79, 6357=70...(15) HB3 SER 44 - QG2 THR 17 far 10 99 10 - 6.1-8.3 HB2 PHE 83 - QG2 THR 17 far 0 96 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6341 from cnoeabs.peaks (4.04, 1.33, 22.28 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.76: HA ALA 14 + QG2 THR 17 OK 76 76 100 100 3.2-3.9 2.1/6306=83, 6295=75...(13) HA GLN 16 - QG2 THR 17 far 0 96 0 - 6.1-6.1 HA SER 112 - QG2 THR 17 far 0 93 0 - 6.5-7.5 HA SER 44 - QG2 THR 17 far 0 76 0 - 8.4-10.0 HD3 PRO 37 - QG2 THR 17 far 0 100 0 - 8.6-9.6 HA LEU 55 - QG2 THR 17 far 0 96 0 - 8.8-9.6 HA LYS 109 - QG2 THR 17 far 0 99 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6342 from cnoeabs.peaks (2.08, 4.33, 67.65 ppm; 4.82 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 114 + HB THR 17 OK 99 100 100 99 4.1-5.1 7942/2.1=85, ~7943=64...(11) HG LEU 21 + HB THR 17 OK 99 100 100 100 4.8-5.8 6407/2.1=83, ~6416=71...(12) HB2 GLN 16 + HB THR 17 OK 88 100 90 97 4.8-6.5 4.1/820=74, 3.0/5953=35...(13) HB3 GLN 16 + HB THR 17 OK 39 100 40 97 5.1-6.6 4.1/820=74, 3.0/5953=35...(12) HB2 GLU 15 - HB THR 17 poor 17 98 45 39 6.1-7.3 37/820=18, 6355/44=14...(4) HG3 PRO 37 - HB THR 17 far 3 63 5 - 6.3-7.4 HB3 GLU 38 - HB THR 17 far 0 87 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 6343 from cnoeabs.peaks (7.57, 4.23, 67.21 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.86: HE3 TRP 20 + HA THR 17 OK 86 87 100 99 2.0-3.1 6344/3.2=63, 4637=63...(10) H LYS 119 - HA THR 17 far 0 60 0 - 7.6-9.1 H SER 113 - HA THR 17 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6344 from cnoeabs.peaks (7.55, 1.33, 22.28 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.97: HE3 TRP 20 + QG2 THR 17 OK 97 100 100 97 1.9-2.9 4640=58, 2.5/6345=49...(12) H SER 113 - QG2 THR 17 far 0 71 0 - 6.1-7.2 H CYS 52 - QG2 THR 17 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6345 from cnoeabs.peaks (6.90, 1.33, 22.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 20 + QG2 THR 17 OK 100 100 100 100 2.2-3.7 4643=83, 2.5/6344=81...(15) H LYS 46 - QG2 THR 17 far 0 100 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 6346 from cnoeabs.peaks (8.20, 1.33, 22.28 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 21 + QG2 THR 17 OK 100 100 100 100 3.4-4.6 2126/6416=75, 6401=63...(13) Violated in 1 structures by 0.00 A. Peak 6348 from cnoeabs.peaks (7.23, 0.98, 21.91 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 40 + QG1 VAL 18 OK 98 98 100 100 1.9-3.3 2.2/4670=61, 6350/2.1=54...(16) H VAL 26 - QD2 LEU 58 far 0 72 0 - 6.5-9.4 H VAL 26 - QG1 VAL 18 far 0 83 0 - 7.4-8.9 QE PHE 96 - QD2 LEU 58 far 0 79 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6349 from cnoeabs.peaks (7.12, 0.98, 21.91 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 40 + QG1 VAL 18 OK 100 100 100 100 2.0-3.5 4670=99, 6351/2.1=82...(15) QD PHE 83 - QD2 LEU 58 lone 11 93 65 19 4.7-7.8 7000/7059=13, 8640/3377=4 H LEU 93 - QD2 LEU 58 far 0 65 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 6350 from cnoeabs.peaks (7.21, 1.21, 24.60 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 40 + QG2 VAL 18 OK 99 99 100 100 2.4-3.9 2.2/6351=75, 6348/2.1=60...(16) QD PHE 107 - QG2 VAL 18 far 0 68 0 - 6.5-7.8 Violated in 4 structures by 0.01 A. Peak 6351 from cnoeabs.peaks (7.12, 1.21, 24.60 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + QG2 VAL 18 OK 100 100 100 100 2.0-2.8 4668=81, 2.2/6350=58...(24) Violated in 0 structures by 0.00 A. Peak 6352 from cnoeabs.peaks (7.30, 1.21, 24.60 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.97: HZ PHE 40 + QG2 VAL 18 OK 97 97 100 100 4.6-5.9 2.2/6350=94...(13) HD1 TRP 20 - QG2 VAL 18 far 0 87 0 - 8.8-9.1 HZ2 TRP 20 - QG2 VAL 18 far 0 65 0 - 10.0-10.6 Violated in 17 structures by 0.44 A. Peak 6353 from cnoeabs.peaks (7.32, 0.98, 21.91 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.95: HZ2 TRP 20 + QD2 LEU 58 OK 85 85 100 99 2.0-5.0 7049/2.1=61, 6388=50...(16) HZ PHE 40 + QG1 VAL 18 OK 67 71 100 95 3.3-4.7 2.2/6348=67, 3.8/4670=42...(7) Violated in 4 structures by 0.02 A. Peak 6356 from cnoeabs.peaks (2.08, 3.48, 68.10 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 21 + HA VAL 18 OK 100 100 100 100 3.1-4.9 2.1/6359=90, 3.0/5974=71...(15) HB2 LEU 114 - HA VAL 18 far 0 100 0 - 7.1-8.5 HB2 GLN 16 - HA VAL 18 far 0 100 0 - 7.4-8.2 HB3 GLN 16 - HA VAL 18 far 0 100 0 - 7.6-8.4 HB2 GLU 15 - HA VAL 18 far 0 100 0 - 7.9-8.5 HB3 GLU 38 - HA VAL 18 far 0 78 0 - 9.1-11.2 Violated in 1 structures by 0.01 A. Peak 6357 from cnoeabs.peaks (1.32, 3.48, 68.10 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + HA VAL 18 OK 99 99 100 100 3.2-3.6 8461=93, 45/3.0=69...(15) QG2 THR 23 - HA VAL 18 far 0 100 0 - 6.6-8.3 QB ALA 43 - HA VAL 18 far 0 95 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 6358 from cnoeabs.peaks (0.91, 3.48, 68.10 ppm; 3.40 A): 3 out of 7 assignments used, quality = 0.99: QD2 LEU 27 + HA VAL 18 OK 88 98 100 90 2.4-4.9 6525/5974=30, 6532=23...(18) QD1 LEU 41 + HA VAL 18 OK 86 87 100 99 2.0-4.8 8267/3.2=49, 2.1/6753=45...(24) QD2 LEU 41 + HA VAL 18 OK 70 71 100 98 2.2-3.9 6753=43, 8266/1997=39...(23) QD1 LEU 27 - HA VAL 18 far 10 96 10 - 4.6-6.1 QG2 ILE 22 - HA VAL 18 far 0 97 0 - 6.2-7.1 QG2 VAL 115 - HA VAL 18 far 0 97 0 - 7.9-8.6 HB2 GLN 42 - HA VAL 18 far 0 100 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 6359 from cnoeabs.peaks (0.66, 3.48, 68.10 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 21 + HA VAL 18 OK 98 99 100 100 2.9-4.0 6417=60, 2.1/6356=51...(18) QD1 LEU 45 - HA VAL 18 far 13 89 15 - 5.1-7.2 QD2 LEU 24 - HA VAL 18 far 0 100 0 - 8.2-9.7 Violated in 3 structures by 0.01 A. Peak 6360 from cnoeabs.peaks (0.89, 2.36, 31.57 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 41 + HB VAL 18 OK 100 100 100 100 3.8-5.0 8266/2.1=98, ~8267=70...(17) QD2 LEU 41 - HG2 MET 11 far 0 58 0 - 9.4-13.3 HB2 GLN 42 - HB VAL 18 far 0 71 0 - 9.9-13.4 Violated in 2 structures by 0.03 A. Peak 6361 from cnoeabs.peaks (3.84, 1.21, 24.60 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 15 + QG2 VAL 18 OK 99 99 100 100 2.0-3.5 6319=99, 6320/2.1=63...(16) HA THR 19 + QG2 VAL 18 OK 60 100 60 99 5.3-5.4 6372/2.1=62, 3.0/49=59...(13) HA THR 33 - QG2 VAL 18 far 0 89 0 - 6.0-8.6 HB2 SER 13 - QG2 VAL 18 far 0 65 0 - 6.9-7.8 HB THR 33 - QG2 VAL 18 far 0 87 0 - 7.6-10.2 HB2 SER 35 - QG2 VAL 18 far 0 95 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 6362 from cnoeabs.peaks (4.01, 1.21, 24.60 ppm; 5.16 A): 3 out of 4 assignments used, quality = 1.00: HA ALA 14 + QG2 VAL 18 OK 99 99 100 100 3.4-4.3 2.1/8398=95...(15) HA GLN 16 + QG2 VAL 18 OK 88 89 100 99 4.5-5.8 3.6/6328=75, 1550/49=66...(9) HD3 PRO 37 + QG2 VAL 18 OK 63 63 100 100 4.9-6.3 3.0/6677=85, 2.3/6683=75...(11) HA PHE 107 - QG2 VAL 18 far 0 98 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6364 from cnoeabs.peaks (0.18, 0.99, 21.76 ppm; 3.33 A): 2 out of 5 assignments used, quality = 0.95: QD1 ILE 34 + QG1 VAL 18 OK 89 90 100 98 1.8-3.4 6651=78, 6650/2.1=48...(14) QD1 LEU 54 + QD2 LEU 58 OK 57 60 100 95 1.8-3.7 7065/2.1=52, ~7063=32...(17) QD2 LEU 51 - QD2 LEU 58 far 0 60 0 - 6.1-7.8 QD1 LEU 54 - QG1 VAL 18 far 0 51 0 - 7.4-8.7 QD2 LEU 51 - QG1 VAL 18 far 0 51 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 6365 from cnoeabs.peaks (0.66, 0.99, 21.76 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.79: QD1 LEU 21 + QG1 VAL 18 OK 59 89 75 87 3.9-5.1 6359/3.2=39, 3.1/3379=19...(17) QD2 LEU 24 + QD2 LEU 58 OK 49 100 50 99 2.5-5.6 2.1/7067=59, 6470/2.1=36...(18) QD1 LEU 45 - QG1 VAL 18 far 0 78 0 - 5.4-7.6 QD1 LEU 21 - QD2 LEU 58 far 0 99 0 - 6.0-8.2 QD1 LEU 45 - QD2 LEU 58 far 0 89 0 - 8.0-9.8 QD2 LEU 24 - QG1 VAL 18 far 0 93 0 - 8.0-9.3 Violated in 15 structures by 0.70 A. Peak 6366 from cnoeabs.peaks (0.90, 0.99, 21.76 ppm; 2.78 A): 5 out of 20 assignments used, quality = 0.98: QD2 LEU 41 + QG1 VAL 18 OK 75 83 95 95 2.8-4.4 8266/2.1=49, ~8267=25...(18) QD1 LEU 117 + QD2 LEU 58 OK 60 99 95 63 1.9-5.1 ~7061=13, 2293=11...(16) QD2 LEU 27 + QG1 VAL 18 OK 44 72 80 78 1.7-5.2 2300=23, 6534/6348=16...(15) QD2 LEU 59 + QD2 LEU 58 OK 38 81 75 63 1.9-5.6 3.2/6368=19, 4.6/5649=15...(13) QD1 LEU 41 + QG1 VAL 18 OK 30 51 65 92 2.4-5.3 8267/2.1=32, ~8266=25...(19) QD1 LEU 27 - QG1 VAL 18 poor 13 65 20 - 3.8-5.4 QD1 ILE 124 - QD2 LEU 58 poor 10 90 35 31 3.9-6.5 8119/8748=19...(4) QD1 LEU 126 - QD2 LEU 58 lone 4 100 30 14 2.5-10.9 8083/8748=6, 5410/3375=2...(6) QG2 ILE 22 - QG1 VAL 18 far 3 70 5 - 4.1-5.6 QD1 LEU 27 - QD2 LEU 58 far 0 76 0 - 7.8-10.9 QD2 LEU 27 - QD2 LEU 58 far 0 83 0 - 7.9-11.0 HB2 GLN 42 - QG1 VAL 18 far 0 83 0 - 8.1-10.8 QG2 VAL 115 - QD2 LEU 58 far 0 81 0 - 8.1-9.8 QG2 VAL 115 - QG1 VAL 18 far 0 70 0 - 8.3-8.9 QD2 LEU 41 - QD2 LEU 58 far 0 93 0 - 8.5-11.8 QG2 ILE 22 - QD2 LEU 58 far 0 81 0 - 8.7-11.7 QG1 VAL 49 - QG1 VAL 18 far 0 70 0 - 8.9-11.5 QD1 LEU 41 - QD2 LEU 58 far 0 60 0 - 9.0-12.1 QG1 VAL 49 - QD2 LEU 58 far 0 81 0 - 9.1-11.0 QG2 VAL 49 - QD2 LEU 58 far 0 89 0 - 9.5-12.7 Violated in 1 structures by 0.01 A. Peak 6367 from cnoeabs.peaks (1.38, 0.99, 21.76 ppm; 3.36 A): 4 out of 8 assignments used, quality = 1.00: QG2 THR 121 + QD2 LEU 58 OK 98 100 100 98 2.0-3.9 2.1/8748=52, 7062/2.1=43...(22) HG LEU 59 + QD2 LEU 58 OK 51 71 90 81 1.9-6.5 3.0/6368=29, 5.1/5649=20...(15) HB2 LEU 27 + QG1 VAL 18 OK 37 72 75 68 3.6-5.5 2272=19, 3.1/2300=18...(11) HB3 LEU 59 + QD2 LEU 58 OK 35 60 75 77 3.5-7.2 1.8/6368=38, 3.7/5649=29...(12) HG2 LYS 31 - QG1 VAL 18 far 0 91 0 - 7.8-11.5 HB3 LEU 93 - QD2 LEU 58 far 0 99 0 - 8.1-11.9 HB2 LEU 27 - QD2 LEU 58 far 0 83 0 - 8.6-12.4 HB VAL 110 - QG1 VAL 18 far 0 78 0 - 10.0-12.0 Violated in 2 structures by 0.00 A. Peak 6368 from cnoeabs.peaks (1.62, 0.99, 21.76 ppm; 3.75 A): 2 out of 17 assignments used, quality = 0.86: HB2 LEU 59 + QD2 LEU 58 OK 77 99 90 86 2.1-6.7 1054/5649=38...(17) HG2 PRO 30 + QG1 VAL 18 OK 38 92 90 46 3.0-6.0 6606/6651=21...(4) HB3 LEU 126 - QD2 LEU 58 far 9 95 10 - 5.1-14.0 HB2 LEU 126 - QD2 LEU 58 far 9 93 10 - 4.8-12.8 HD2 LYS 32 - QG1 VAL 18 far 9 91 10 - 4.4-11.6 HD3 LYS 32 - QG1 VAL 18 far 9 91 10 - 5.0-12.2 HG LEU 126 - QD2 LEU 58 poor 5 81 25 23 4.4-11.9 8081/8748=18, ~7056=3...(4) HG12 ILE 63 - QD2 LEU 58 far 0 93 0 - 6.3-9.9 HB3 LYS 32 - QG1 VAL 18 far 0 65 0 - 6.5-10.2 HB3 GLN 42 - QG1 VAL 18 far 0 72 0 - 7.6-10.2 HD2 LYS 31 - QG1 VAL 18 far 0 91 0 - 8.3-13.0 HG2 ARG 53 - QD2 LEU 58 far 0 99 0 - 8.3-10.3 HD3 LYS 31 - QG1 VAL 18 far 0 91 0 - 8.9-12.7 HG LEU 51 - QD2 LEU 58 far 0 87 0 - 9.0-10.8 HD2 LYS 119 - QD2 LEU 58 far 0 83 0 - 9.0-11.5 HD3 LYS 119 - QD2 LEU 58 far 0 85 0 - 9.2-11.9 HG LEU 51 - QG1 VAL 18 far 0 76 0 - 9.6-11.3 Violated in 4 structures by 0.04 A. Peak 6369 from cnoeabs.peaks (0.65, 1.21, 24.60 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 21 + QG2 VAL 18 OK 100 100 100 100 3.7-4.9 6359/1997=68...(21) QD1 LEU 45 + QG2 VAL 18 OK 82 99 90 92 4.5-6.4 6754/8266=50...(8) QG2 VAL 26 - QG2 VAL 18 far 0 65 0 - 6.4-7.4 QD2 LEU 24 - QG2 VAL 18 far 0 97 0 - 8.7-9.9 Violated in 4 structures by 0.02 A. Peak 6370 from cnoeabs.peaks (0.94, 3.84, 66.74 ppm; 4.10 A): 3 out of 9 assignments used, quality = 1.00: QG2 ILE 22 + HA THR 19 OK 95 97 100 98 3.8-4.4 2.1/5982=55...(10) QG2 VAL 115 + HA THR 116 OK 86 87 100 99 5.2-5.4 5102/4.8=43, ~589=40...(15) QD2 LEU 27 + HA THR 19 OK 43 96 65 69 4.4-7.2 6537/1565=34...(9) QD1 LEU 117 - HA THR 116 far 3 59 5 - 5.5-6.5 QD1 LEU 41 - HA THR 19 far 0 100 0 - 6.0-8.4 QD1 LEU 27 - HA THR 19 far 0 98 0 - 6.8-7.7 QD1 LEU 126 - HA THR 116 far 0 56 0 - 9.1-12.9 QD1 LEU 55 - HA THR 116 far 0 94 0 - 9.2-11.7 QD1 LEU 41 - HA THR 116 far 0 93 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 6371 from cnoeabs.peaks (0.81, 3.84, 66.74 ppm; 3.65 A): 4 out of 8 assignments used, quality = 1.00: QD1 ILE 22 + HA THR 19 OK 94 97 100 96 1.9-2.9 854/1565=41...(15) QD1 LEU 93 + HA THR 116 OK 75 77 100 98 3.8-4.9 7988/3.2=57...(19) QG1 VAL 115 + HA THR 116 OK 74 75 100 99 3.6-4.0 5900/3.0=43, 7969=30...(24) HG13 ILE 22 + HA THR 19 OK 59 65 100 90 2.0-5.1 2.9/5982=38, 5.0/1565=28...(12) HB2 ASN 118 - HA THR 116 far 4 87 5 - 5.0-7.6 QD2 LEU 91 - HA THR 116 far 0 92 0 - 6.7-8.4 QD1 LEU 111 - HA THR 116 far 0 84 0 - 8.8-10.0 QD1 LEU 111 - HA THR 19 far 0 93 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 6372 from cnoeabs.peaks (0.99, 3.84, 66.74 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 18 + HA THR 19 OK 100 100 100 100 2.9-3.9 50/3.0=70, 8747=48...(18) HB3 LEU 27 - HA THR 19 far 4 89 5 - 5.7-7.0 QD1 LEU 58 - HA THR 116 far 0 86 0 - 6.9-9.7 QD2 LEU 58 - HA THR 116 far 0 93 0 - 8.1-9.6 QG2 THR 95 - HA THR 116 far 0 82 0 - 8.8-10.4 QD1 LEU 58 - HA THR 19 far 0 96 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6373 from cnoeabs.peaks (2.37, 4.25, 68.61 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.98: HB VAL 18 + HB THR 19 OK 98 98 100 100 3.8-5.1 48/829=84, 6377/2.1=67...(8) HG3 GLN 16 - HB THR 19 poor 14 57 25 - 5.6-7.6 HG2 GLU 15 - HB THR 19 far 0 100 0 - 6.8-9.3 HG2 MET 11 - HB THR 19 far 0 97 0 - 9.7-15.0 HB3 ASN 118 - HB THR 19 far 0 93 0 - 9.9-13.2 Violated in 2 structures by 0.03 A. Peak 6374 from cnoeabs.peaks (2.07, 4.25, 68.61 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.97: HB3 GLN 16 + HB THR 19 OK 92 99 95 98 4.5-6.5 3.0/5963=85, ~6378=52...(8) HB2 GLN 16 + HB THR 19 OK 58 99 60 98 5.2-6.8 3.0/5963=85, ~6378=52...(8) HB2 GLU 15 - HB THR 19 far 0 93 0 - 6.6-7.7 HG LEU 21 - HB THR 19 far 0 97 0 - 7.3-8.7 HG3 PRO 37 - HB THR 19 far 0 76 0 - 7.7-10.1 Violated in 17 structures by 0.35 A. Peak 6375 from cnoeabs.peaks (0.95, 1.26, 21.73 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.64: QG2 ILE 22 + QG2 THR 19 OK 64 68 100 94 3.5-5.8 2.1/6432=57, 4.0/6430=34...(11) QD2 LEU 27 - QG2 THR 19 far 3 65 5 - 5.7-7.8 QD1 LEU 41 - QG2 THR 19 far 0 87 0 - 6.2-8.3 QG2 VAL 115 - QG2 THR 19 far 0 68 0 - 7.4-10.2 QD1 LEU 27 - QG2 THR 19 far 0 73 0 - 7.6-8.6 Violated in 13 structures by 0.74 A. Peak 6376 from cnoeabs.peaks (1.90, 1.26, 21.73 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.98: HB ILE 22 + QG2 THR 19 OK 98 98 100 100 3.0-5.1 6432=83, 2.1/6375=81...(11) HB2 LEU 21 - QG2 THR 19 poor 17 68 55 46 6.0-6.6 4.6/6430=35, 5473/4.2=11 HB3 MET 11 - QG2 THR 19 far 0 90 0 - 7.9-14.6 HB2 GLU 28 - QG2 THR 19 far 0 100 0 - 8.7-11.8 HB3 LYS 31 - QG2 THR 19 far 0 92 0 - 9.1-14.1 Violated in 8 structures by 0.10 A. Peak 6377 from cnoeabs.peaks (2.36, 1.26, 21.73 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 18 + QG2 THR 19 OK 99 100 100 99 4.4-5.2 48/830=82, 6373/2.1=75...(8) HG2 GLU 15 - QG2 THR 19 far 0 97 0 - 6.9-9.2 HB3 ASN 118 - QG2 THR 19 far 0 100 0 - 7.4-10.6 HG2 MET 11 - QG2 THR 19 far 0 81 0 - 7.8-14.1 Violated in 7 structures by 0.06 A. Peak 6378 from cnoeabs.peaks (4.04, 1.26, 21.73 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 16 + QG2 THR 19 OK 99 99 100 100 2.4-5.1 6323=88, 5963/2.1=78...(6) HA ALA 14 - QG2 THR 19 far 0 87 0 - 7.1-9.5 HD3 PRO 37 - QG2 THR 19 far 0 100 0 - 9.4-11.6 Violated in 7 structures by 0.21 A. Peak 6379 from cnoeabs.peaks (4.60, 1.26, 21.73 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.98: HA TRP 20 + QG2 THR 19 OK 98 100 100 98 2.9-4.2 3.0/54=74, 5986/8421=47...(8) Violated in 0 structures by 0.00 A. Peak 6381 from cnoeabs.peaks (1.44, 7.29, 127.08 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 24 + HD1 TRP 20 OK 93 93 100 100 2.9-4.0 2.1/4630=96, 2.1/4629=94...(13) QB ALA 122 - HD1 TRP 20 far 7 72 10 - 6.5-9.0 HG2 LYS 119 - HD1 TRP 20 far 0 75 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 6382 from cnoeabs.peaks (0.64, 7.29, 127.08 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.86: QD2 LEU 24 + HD1 TRP 20 OK 79 79 100 100 2.6-4.2 2.1/4630=95, 2.1/4627=93...(16) QG2 VAL 26 + HD1 TRP 20 OK 35 87 50 80 6.0-7.1 8214/4630=65...(7) QD1 LEU 21 - HD1 TRP 20 far 0 94 0 - 6.9-7.5 QD1 LEU 45 - HD1 TRP 20 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 6384 from cnoeabs.peaks (1.33, 7.55, 120.30 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 17 + HE3 TRP 20 OK 97 97 100 100 1.9-2.9 6344=100, 6345/2.5=75...(13) QG2 THR 23 - HE3 TRP 20 far 5 94 5 - 6.0-6.7 HG3 LYS 119 - HE3 TRP 20 far 0 96 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 6388 from cnoeabs.peaks (0.98, 7.33, 114.08 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 58 + HZ2 TRP 20 OK 97 98 100 99 2.0-5.0 2.1/7049=59, 6353=52...(16) QD1 LEU 58 + HZ2 TRP 20 OK 88 89 100 99 1.9-3.2 7049=66, 7050/2.5=47...(18) QG2 ILE 124 - HZ2 TRP 20 far 0 65 0 - 9.0-11.3 HB3 LEU 27 - HZ2 TRP 20 far 0 78 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 6389 from cnoeabs.peaks (0.22, 7.33, 114.08 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ2 TRP 20 OK 99 99 100 100 2.3-3.4 6977=99, 6978/2.5=82...(19) QD2 LEU 21 + HZ2 TRP 20 OK 93 94 100 99 3.4-5.1 6415/4655=66...(12) Violated in 0 structures by 0.00 A. Peak 6390 from cnoeabs.peaks (1.77, 6.79, 122.83 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 117 + HH2 TRP 20 OK 100 100 100 100 1.9-4.6 7994=100, 1.8/4658=94...(21) HG LEU 117 + HH2 TRP 20 OK 99 99 100 100 1.9-4.1 7996=99, 2.1/4661=98...(20) Violated in 0 structures by 0.00 A. Peak 6391 from cnoeabs.peaks (1.13, 6.79, 122.83 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 117 + HH2 TRP 20 OK 100 100 100 100 1.9-4.2 8000=100, 2.1/7996=88...(20) QG2 VAL 120 + HH2 TRP 20 OK 85 99 95 91 5.3-6.5 8055/8073=50...(6) HB3 LEU 54 + HH2 TRP 20 OK 71 71 100 100 4.9-6.0 3.1/4664=85, 3.1/6978=78...(15) QG2 VAL 50 - HH2 TRP 20 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6392 from cnoeabs.peaks (0.99, 6.79, 122.83 ppm; 5.05 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 58 + HH2 TRP 20 OK 100 100 100 100 2.9-5.4 7048=94, 2.1/7050=93...(13) QD1 LEU 58 + HH2 TRP 20 OK 96 96 100 100 2.7-4.1 7050=96, 7049/2.5=87...(17) QG2 THR 95 - HH2 TRP 20 far 0 92 0 - 9.0-11.1 HB3 LEU 27 - HH2 TRP 20 far 0 89 0 - 9.3-12.5 QG1 VAL 18 - HH2 TRP 20 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6393 from cnoeabs.peaks (3.55, 7.33, 114.08 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 118 + HZ2 TRP 20 OK 100 100 100 100 2.4-3.9 8019=100, 8018/2.5=71...(14) HA LEU 51 - HZ2 TRP 20 far 0 96 0 - 8.4-10.2 HD2 PRO 60 - HZ2 TRP 20 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6394 from cnoeabs.peaks (7.55, 0.23, 23.90 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.97: HE3 TRP 20 + QD2 LEU 21 OK 97 100 100 97 2.5-3.5 2.5/6396=60, 60/2133=44...(13) H CYS 52 - QD2 LEU 21 far 0 87 0 - 6.5-7.7 H SER 113 - QD2 LEU 21 far 0 71 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6395 from cnoeabs.peaks (7.26, 0.23, 23.90 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.99: H VAL 26 + QD2 LEU 21 OK 93 93 100 100 4.2-5.2 93/6513=61, 6497/2134=60...(18) HD1 TRP 20 + QD2 LEU 21 OK 77 78 100 98 4.5-5.7 4630/6415=61...(12) HE ARG 57 + QD2 LEU 21 OK 22 100 35 62 5.6-8.5 3.5/8502=17...(11) HZ PHE 40 - QD2 LEU 21 far 0 57 0 - 7.3-8.9 QE PHE 96 - QD2 LEU 21 far 0 87 0 - 7.8-8.7 QD PHE 96 - QD2 LEU 21 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6396 from cnoeabs.peaks (6.90, 0.23, 23.90 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 20 + QD2 LEU 21 OK 99 100 100 99 2.4-3.6 2.5/6394=74...(13) H LYS 46 - QD2 LEU 21 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6397 from cnoeabs.peaks (6.78, 0.23, 23.90 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.98: HH2 TRP 20 + QD2 LEU 21 OK 93 93 100 100 3.0-4.5 2.4/6396=83, 4.3/6394=64...(15) H LEU 27 + QD2 LEU 21 OK 78 78 100 100 4.3-5.6 6398/2.1=86, 6513=78...(16) HZ PHE 107 - QD2 LEU 21 far 0 71 0 - 7.0-8.5 HE21 GLN 42 - QD2 LEU 21 far 0 92 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 6398 from cnoeabs.peaks (6.77, 0.65, 26.22 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.91: H LEU 27 + QD1 LEU 21 OK 91 96 100 96 4.4-5.3 6513/2.1=55, 878/6561=36...(12) HH2 TRP 20 - QD1 LEU 21 poor 18 73 25 - 4.8-6.5 HZ PHE 107 - QD1 LEU 21 far 14 92 15 - 5.0-6.6 HE21 GLN 42 - QD1 LEU 21 far 0 100 0 - 7.4-11.3 H VAL 110 - QD1 LEU 21 far 0 83 0 - 9.2-10.7 Violated in 20 structures by 0.66 A. Peak 6399 from cnoeabs.peaks (7.58, 0.65, 26.22 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.60: HE3 TRP 20 + QD1 LEU 21 OK 60 63 100 96 3.9-4.7 ~6396=50, 6384/6416=47...(9) H CYS 52 - QD1 LEU 21 far 0 99 0 - 6.8-7.6 H ARG 57 - QD1 LEU 21 far 0 90 0 - 7.8-9.0 H SER 113 - QD1 LEU 21 far 0 100 0 - 8.4-9.6 H LYS 119 - QD1 LEU 21 far 0 85 0 - 9.1-10.6 Violated in 5 structures by 0.02 A. Peak 6402 from cnoeabs.peaks (0.93, 3.38, 57.72 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.98: QD2 LEU 27 + HA LEU 21 OK 95 100 95 100 4.1-6.1 6525/3.0=72, 6537/3.6=49...(21) QD1 LEU 27 + HA LEU 21 OK 65 100 65 99 4.2-6.7 ~6525=44, 6538/3.6=41...(19) QD1 LEU 41 - HA LEU 21 far 0 100 0 - 5.9-9.1 QG2 ILE 22 - HA LEU 21 far 0 100 0 - 6.0-6.1 QD1 LEU 126 - HA LEU 21 far 0 85 0 - 7.2-18.2 QD1 LEU 117 - HA LEU 21 far 0 87 0 - 7.6-9.2 QG2 VAL 115 - HA LEU 21 far 0 100 0 - 8.8-10.1 QD1 LEU 55 - HA LEU 21 far 0 99 0 - 9.6-11.1 QG2 VAL 49 - HA LEU 21 far 0 99 0 - 9.7-12.6 Violated in 13 structures by 0.11 A. Peak 6403 from cnoeabs.peaks (0.05, 3.38, 57.72 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + HA LEU 21 OK 99 99 100 100 1.9-2.8 6466=92, 6415/2134=67...(15) Violated in 0 structures by 0.00 A. Peak 6404 from cnoeabs.peaks (0.93, 1.05, 41.51 ppm; 4.10 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 27 + HB3 LEU 21 OK 100 100 100 100 2.0-4.7 ~6525=54, 3.1/6405=50...(26) QD2 LEU 27 + HB3 LEU 21 OK 100 100 100 100 1.9-4.2 6525/1.8=84, 3.1/6405=50...(26) QD1 LEU 41 + HB3 LEU 21 OK 22 100 30 73 4.5-8.2 ~6754=18, ~6752=15...(12) QG2 ILE 22 - HB3 LEU 21 far 0 100 0 - 5.7-6.1 QG2 VAL 49 - HB3 LEU 21 far 0 99 0 - 8.4-11.1 QD1 LEU 117 - HB3 LEU 21 far 0 87 0 - 8.5-10.3 QD1 LEU 126 - HB3 LEU 21 far 0 85 0 - 9.1-20.1 QG2 VAL 115 - HB3 LEU 21 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6405 from cnoeabs.peaks (1.40, 1.05, 41.51 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 27 + HB3 LEU 21 OK 99 99 100 100 2.0-3.8 6409/1.8=81, ~6525=53...(20) QG2 THR 121 - HB3 LEU 21 far 0 65 0 - 8.5-11.4 HB2 LEU 51 - HB3 LEU 21 far 0 90 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6406 from cnoeabs.peaks (0.93, 2.08, 26.23 ppm; 4.34 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 27 + HG LEU 21 OK 100 100 100 100 3.1-5.7 6525/3.0=72, ~6561=45...(25) QD1 LEU 27 + HG LEU 21 OK 75 100 75 100 3.9-6.3 ~6561=45, ~6525=44...(22) QD1 LEU 41 + HG LEU 21 OK 51 100 55 94 3.7-6.6 8265/6407=48, ~6754=27...(18) QG2 VAL 115 - HG LEU 21 far 0 100 0 - 6.8-8.1 QG2 ILE 22 - HG LEU 21 far 0 100 0 - 7.1-7.5 QD1 LEU 117 - HG LEU 21 far 0 87 0 - 7.3-9.2 QD1 LEU 126 - HG LEU 21 far 0 85 0 - 9.1-18.9 QD1 LEU 55 - HG LEU 21 far 0 99 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6407 from cnoeabs.peaks (1.32, 2.08, 26.23 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + HG LEU 21 OK 99 99 100 100 2.0-3.3 6416/2.1=93, 6346/845=56...(19) QG2 THR 23 - HG LEU 21 poor 20 99 20 - 5.6-6.6 QB ALA 43 - HG LEU 21 far 0 97 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6408 from cnoeabs.peaks (0.93, 1.93, 41.51 ppm; 3.92 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 27 + HB2 LEU 21 OK 100 100 100 100 2.8-4.8 2.1/6525=72, 3.1/6409=47...(26) QD2 LEU 27 + HB2 LEU 21 OK 100 100 100 100 1.9-4.0 6525=98, 3.1/6409=47...(30) QD1 LEU 41 + HB2 LEU 21 OK 25 100 35 72 3.7-7.3 ~6754=16, 6358/5974=15...(15) QG2 ILE 22 + HB2 LEU 21 OK 22 100 25 88 5.3-5.8 2154/4.6=41...(13) QD1 LEU 55 - HB2 LEU 84 far 0 61 0 - 6.3-8.3 QD1 ILE 63 - HB2 LEU 84 far 0 55 0 - 6.8-8.7 QD1 LEU 117 - HB2 LEU 84 far 0 49 0 - 7.8-9.7 QG2 VAL 115 - HB2 LEU 21 far 0 100 0 - 8.5-10.0 QD1 LEU 117 - HB2 LEU 21 far 0 87 0 - 9.1-10.8 QD1 LEU 126 - HB2 LEU 21 far 0 85 0 - 9.6-20.3 QG2 VAL 49 - HB2 LEU 21 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 6409 from cnoeabs.peaks (1.41, 1.93, 41.51 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 27 + HB2 LEU 21 OK 96 96 100 100 2.2-3.8 6405/1.8=74, 3.1/6525=73...(24) QB ALA 98 - HB2 LEU 84 poor 16 55 30 - 5.4-6.9 HB2 LEU 51 - HB2 LEU 84 far 0 58 0 - 7.3-10.0 HB3 LEU 93 - HB2 LEU 84 far 0 36 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 6410 from cnoeabs.peaks (0.91, 0.23, 23.90 ppm; 3.58 A): 4 out of 13 assignments used, quality = 0.99: QD2 LEU 27 + QD2 LEU 21 OK 92 97 95 99 3.1-5.3 6525/3.1=48, 6527/2.1=33...(27) QD1 LEU 27 + QD2 LEU 21 OK 70 95 75 99 3.3-5.8 ~6561=30, 6414/2.1=30...(28) QD2 LEU 41 + QD2 LEU 21 OK 28 73 60 64 4.2-6.6 6754/2.1=25, ~6752=15...(11) QD1 LEU 41 + QD2 LEU 21 OK 22 85 35 74 4.1-7.1 8265/6337=23, ~6754=19...(13) QD1 LEU 117 - QD2 LEU 21 far 0 100 0 - 5.1-6.5 QG2 VAL 115 - QD2 LEU 21 far 0 97 0 - 6.5-7.3 QD1 LEU 126 - QD2 LEU 21 far 0 100 0 - 6.5-15.0 QG2 ILE 22 - QD2 LEU 21 far 0 97 0 - 6.5-6.7 QD1 LEU 55 - QD2 LEU 21 far 0 78 0 - 6.8-7.9 QG2 VAL 49 - QD2 LEU 21 far 0 99 0 - 7.2-9.8 QD1 ILE 63 - QD2 LEU 21 far 0 63 0 - 7.8-8.7 QD1 ILE 124 - QD2 LEU 21 far 0 68 0 - 8.3-10.8 HB2 GLN 42 - QD2 LEU 21 far 0 100 0 - 9.4-11.2 Violated in 1 structures by 0.00 A. Peak 6411 from cnoeabs.peaks (0.85, 0.23, 23.90 ppm; 3.91 A): 1 out of 10 assignments used, quality = 0.82: QD2 LEU 114 + QD2 LEU 21 OK 82 100 100 82 3.7-4.2 7949/6396=43...(9) HG13 ILE 22 - QD2 LEU 21 far 0 92 0 - 5.9-7.4 QG1 VAL 49 - QD2 LEU 21 far 0 60 0 - 6.3-8.6 QD2 LEU 59 - QD2 LEU 21 far 0 60 0 - 6.5-10.2 QD1 LEU 59 - QD2 LEU 21 far 0 97 0 - 7.0-9.8 QD2 LEU 55 - QD2 LEU 21 far 0 100 0 - 7.2-8.1 QG1 VAL 115 - QD2 LEU 21 far 0 76 0 - 7.4-8.3 QD2 LEU 126 - QD2 LEU 21 far 0 85 0 - 7.6-15.2 QD1 LEU 93 - QD2 LEU 21 far 0 73 0 - 8.0-9.0 HG13 ILE 80 - QD2 LEU 21 far 0 90 0 - 9.3-11.6 Violated in 19 structures by 0.12 A. Peak 6412 from cnoeabs.peaks (1.13, 0.23, 23.90 ppm; 3.88 A): 3 out of 5 assignments used, quality = 0.95: QD2 LEU 117 + QD2 LEU 21 OK 75 99 85 89 3.4-6.4 7960/6411=51...(15) HB3 LEU 54 + QD2 LEU 21 OK 60 63 100 96 1.9-2.7 3.0/6420=44, 1.8/3189=26...(23) QG2 VAL 50 + QD2 LEU 21 OK 48 99 55 88 4.8-6.4 2.1/6511=46, 8282/2.1=31...(13) QG2 VAL 120 - QD2 LEU 21 far 0 100 0 - 6.8-8.7 QG2 THR 62 - QD2 LEU 21 far 0 85 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6413 from cnoeabs.peaks (1.31, 0.23, 23.90 ppm; 4.05 A): 3 out of 6 assignments used, quality = 0.98: QG2 THR 17 + QD2 LEU 21 OK 80 81 100 99 3.1-3.9 6416/2.1=58, 6407/2.1=52...(20) QG2 THR 23 + QD2 LEU 21 OK 75 98 100 76 4.9-5.4 6455/6415=43...(6) HG LEU 54 + QD2 LEU 21 OK 64 65 100 97 3.6-4.4 3.7/6420=43, 2.1/3217=29...(19) HG CYS 87 - QD2 LEU 21 far 0 100 0 - 7.9-11.8 QB ALA 43 - QD2 LEU 21 far 0 68 0 - 9.1-9.7 HG3 LYS 119 - QD2 LEU 21 far 0 96 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 6414 from cnoeabs.peaks (0.91, 0.65, 26.22 ppm; 2.81 A): 4 out of 12 assignments used, quality = 1.00: QD2 LEU 27 + QD1 LEU 21 OK 93 97 100 96 1.8-3.7 6525/3.1=29, 6527=24...(33) QD1 LEU 27 + QD1 LEU 21 OK 87 95 100 92 1.8-4.0 2.1/6561=23, 2.1/6527=21...(29) QD2 LEU 41 + QD1 LEU 21 OK 36 73 65 75 2.4-5.0 6754=25, 6753/6359=14...(17) QD1 LEU 41 + QD1 LEU 21 OK 33 85 50 78 2.2-5.4 8265/6416=28...(19) QG2 ILE 22 - QD1 LEU 21 far 0 97 0 - 6.3-6.7 QG2 VAL 115 - QD1 LEU 21 far 0 97 0 - 6.4-7.6 QD1 LEU 117 - QD1 LEU 21 far 0 100 0 - 6.6-8.1 HB2 GLN 42 - QD1 LEU 21 far 0 100 0 - 7.3-8.9 QG2 VAL 49 - QD1 LEU 21 far 0 99 0 - 7.4-8.9 QD1 LEU 55 - QD1 LEU 21 far 0 78 0 - 7.9-9.1 QD1 ILE 63 - QD1 LEU 21 far 0 63 0 - 8.6-9.5 QD1 LEU 126 - QD1 LEU 21 far 0 100 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 6415 from cnoeabs.peaks (0.06, 0.23, 23.90 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 24 + QD2 LEU 21 OK 97 100 100 97 1.9-2.8 6464=43, 6403/2134=40...(21) Violated in 0 structures by 0.00 A. Peak 6416 from cnoeabs.peaks (1.33, 0.65, 26.22 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 17 + QD1 LEU 21 OK 97 100 100 97 2.2-3.4 8194=66, 6407/2.1=39...(20) QG2 THR 23 - QD1 LEU 21 far 0 97 0 - 6.1-6.8 QB ALA 43 - QD1 LEU 21 far 0 99 0 - 7.0-7.7 HG CYS 87 - QD1 LEU 21 far 0 92 0 - 8.9-12.8 HG3 LYS 46 - QD1 LEU 21 far 0 100 0 - 9.9-11.3 Violated in 3 structures by 0.01 A. Peak 6417 from cnoeabs.peaks (3.48, 0.65, 26.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 18 + QD1 LEU 21 OK 99 99 100 100 2.9-4.0 6359=98, 6356/2.1=53...(18) HB3 SER 44 + QD1 LEU 21 OK 41 97 90 47 4.1-5.5 6027/8260=18...(8) HB2 SER 44 - QD1 LEU 21 poor 15 57 80 32 3.6-5.8 6025/8260=11...(7) Violated in 0 structures by 0.00 A. Peak 6418 from cnoeabs.peaks (4.23, 0.23, 23.90 ppm; 4.96 A): 3 out of 8 assignments used, quality = 1.00: HA THR 17 + QD2 LEU 21 OK 99 100 100 99 4.5-5.4 ~6416=59, 4637/6394=58...(14) HA VAL 26 + QD2 LEU 21 OK 96 97 100 99 5.3-6.3 3.6/6513=64, 3.0/6395=35...(18) HA ILE 22 + QD2 LEU 21 OK 90 90 100 100 5.5-5.9 3.0/71=68, 4.9/2134=67...(17) HA CYS 52 - QD2 LEU 21 far 0 97 0 - 7.2-8.2 HB THR 19 - QD2 LEU 21 far 0 89 0 - 7.5-8.9 HA LEU 58 - QD2 LEU 21 far 0 78 0 - 7.8-9.2 HA3 GLY 48 - QD2 LEU 21 far 0 90 0 - 8.3-10.4 HA SER 13 - QD2 LEU 21 far 0 90 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 6419 from cnoeabs.peaks (4.24, 0.65, 26.22 ppm; 5.18 A): 3 out of 7 assignments used, quality = 1.00: HA THR 17 + QD1 LEU 21 OK 100 100 100 100 4.5-5.6 3.2/6416=93...(14) HA VAL 26 + QD1 LEU 21 OK 90 90 100 100 5.8-6.3 3.6/6398=78, ~8211=32...(18) HA ILE 22 + QD1 LEU 21 OK 80 81 100 100 5.6-5.7 ~69=53, ~71=51...(14) HB THR 19 - QD1 LEU 21 far 0 96 0 - 7.6-8.3 HA3 GLY 48 - QD1 LEU 21 far 0 97 0 - 7.7-9.6 HA CYS 52 - QD1 LEU 21 far 0 92 0 - 7.9-8.7 HA SER 13 - QD1 LEU 21 far 0 81 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 6420 from cnoeabs.peaks (3.74, 0.23, 23.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 54 + QD2 LEU 21 OK 98 100 100 98 3.2-4.3 8730/6415=56, 3182=36...(13) HD2 PRO 30 - QD2 LEU 21 far 0 81 0 - 8.8-10.9 HB3 SER 13 - QD2 LEU 21 far 0 85 0 - 9.0-11.3 HA GLU 38 - QD2 LEU 21 far 0 95 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 6421 from cnoeabs.peaks (7.80, 4.21, 64.47 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.95: H GLY 25 + HA ILE 22 OK 95 96 100 99 3.3-3.8 6479/6423=63...(9) Violated in 0 structures by 0.00 A. Peak 6422 from cnoeabs.peaks (7.24, 4.21, 64.47 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.99: H VAL 26 + HA ILE 22 OK 98 99 100 100 3.1-5.0 93/6423=83, 90/6421=62...(12) QE PHE 40 + HA ILE 22 OK 32 81 50 78 5.5-7.3 6425/2146=62...(8) HE ARG 57 - HA ILE 22 far 0 78 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 6423 from cnoeabs.peaks (6.75, 4.21, 64.47 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.98: H LEU 27 + HA ILE 22 OK 98 99 100 99 2.3-3.1 94=49, 6541/3.0=43...(15) Violated in 0 structures by 0.00 A. Peak 6424 from cnoeabs.peaks (8.62, 0.80, 14.61 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 29 + QD1 ILE 22 OK 99 99 100 100 2.9-4.4 2.9/6574=84...(16) Violated in 0 structures by 0.00 A. Peak 6425 from cnoeabs.peaks (7.23, 0.80, 14.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 40 + QD1 ILE 22 OK 96 97 100 100 3.0-5.0 4830=97, 6348/8420=64...(12) H VAL 26 - QD1 ILE 22 far 0 87 0 - 6.3-7.7 Violated in 3 structures by 0.03 A. Peak 6426 from cnoeabs.peaks (8.61, 0.92, 16.87 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: H SER 29 + QG2 ILE 22 OK 100 100 100 100 3.3-4.5 6569=73, 2.9/6433=63...(17) H VAL 18 - QG2 ILE 22 far 0 63 0 - 7.8-8.5 H ILE 34 - QG2 ILE 22 far 0 65 0 - 9.3-11.5 Violated in 2 structures by 0.02 A. Peak 6427 from cnoeabs.peaks (7.82, 0.92, 16.87 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.98: H GLY 25 + QG2 ILE 22 OK 98 99 100 100 4.2-4.7 6483=81, 6481/75=61...(9) Violated in 0 structures by 0.00 A. Peak 6428 from cnoeabs.peaks (8.10, 0.92, 16.87 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.92: H LEU 24 + QG2 ILE 22 OK 92 92 100 100 4.3-5.1 3.6/6453=76, 1438/75=73...(10) H THR 33 - QG2 ILE 22 far 0 100 0 - 9.9-11.8 Violated in 4 structures by 0.02 A. Peak 6431 from cnoeabs.peaks (1.39, 4.21, 64.47 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: HB2 LEU 27 + HA ILE 22 OK 99 99 100 100 2.0-3.4 876/6423=66, 6429/3.0=57...(21) Violated in 0 structures by 0.00 A. Peak 6432 from cnoeabs.peaks (1.27, 1.91, 38.29 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.88: QG2 THR 19 + HB ILE 22 OK 88 89 100 99 3.0-5.1 6376=74, 6375/2.1=74...(10) Violated in 8 structures by 0.07 A. Peak 6433 from cnoeabs.peaks (4.44, 0.92, 16.87 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: HA SER 29 + QG2 ILE 22 OK 98 98 100 100 2.0-4.2 6573=92, 6574/2160=73...(17) HA LYS 32 - QG2 ILE 22 far 0 83 0 - 9.2-11.4 Violated in 2 structures by 0.02 A. Peak 6434 from cnoeabs.peaks (3.94, 0.92, 16.87 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: HA THR 23 + QG2 ILE 22 OK 99 99 100 100 2.8-3.8 6453=99, 3.0/75=64...(13) HA2 GLY 25 - QG2 ILE 22 poor 20 99 20 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 6435 from cnoeabs.peaks (3.81, 0.92, 16.87 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + QG2 ILE 22 OK 97 100 100 98 1.9-3.6 6575=45, 3.0/6573=40...(22) HB2 SER 29 + QG2 ILE 22 OK 97 100 100 97 1.9-3.8 6575=45, 3.0/6573=40...(21) Violated in 0 structures by 0.00 A. Peak 6436 from cnoeabs.peaks (1.30, 0.92, 16.87 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.91: QG2 THR 23 + QG2 ILE 22 OK 91 93 100 97 4.2-4.6 3.2/6453=61, 858/75=57...(8) QG2 THR 17 - QG2 ILE 22 far 0 68 0 - 7.5-8.4 Violated in 20 structures by 0.41 A. Peak 6437 from cnoeabs.peaks (4.42, 0.80, 14.61 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.97: HA SER 29 + QD1 ILE 22 OK 97 97 100 100 1.8-2.8 6574=97, 6573/2160=49...(19) HA LYS 32 - QD1 ILE 22 far 0 100 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 6438 from cnoeabs.peaks (3.82, 0.80, 14.61 ppm; 3.34 A): 3 out of 3 assignments used, quality = 1.00: HB3 SER 29 + QD1 ILE 22 OK 93 100 95 99 2.0-4.9 3.0/6574=52, 6576=36...(20) HB2 SER 29 + QD1 ILE 22 OK 93 99 95 99 1.9-4.9 3.0/6574=52, 6576=36...(22) HA THR 19 + QD1 ILE 22 OK 62 71 100 88 1.9-2.9 1565/854=25...(14) Violated in 0 structures by 0.00 A. Peak 6439 from cnoeabs.peaks (3.69, 0.80, 14.61 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 30 + QD1 ILE 22 OK 99 100 100 100 1.9-4.2 1.8/6596=69, 6599=60...(14) HB2 TRP 20 - QD1 ILE 22 far 0 97 0 - 6.7-7.4 Violated in 2 structures by 0.04 A. Peak 6440 from cnoeabs.peaks (3.47, 0.80, 14.61 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 18 + QD1 ILE 22 OK 95 99 100 96 4.0-5.3 3.2/8420=72, 1566/854=57...(7) HB2 SER 44 - QD1 ILE 22 far 0 90 0 - 6.7-8.8 HB3 SER 44 - QD1 ILE 22 far 0 71 0 - 6.8-8.8 Violated in 11 structures by 0.11 A. Peak 6441 from cnoeabs.peaks (1.63, 0.80, 14.61 ppm; 4.35 A): 2 out of 9 assignments used, quality = 0.98: HG2 PRO 30 + QD1 ILE 22 OK 92 92 100 100 3.3-5.5 2.3/6439=84, 2.3/6596=81...(12) HG LEU 27 + QD1 ILE 22 OK 70 73 95 100 3.7-6.1 8619/2.1=57, 3.0/6442=53...(22) HB ILE 34 - QD1 ILE 22 far 0 85 0 - 5.9-7.8 HB3 LEU 41 - QD1 ILE 22 far 0 63 0 - 6.2-10.5 HD2 LYS 32 - QD1 ILE 22 far 0 87 0 - 6.2-11.4 HD3 LYS 32 - QD1 ILE 22 far 0 87 0 - 7.0-11.8 HD2 LYS 31 - QD1 ILE 22 far 0 99 0 - 7.0-11.2 HD3 LYS 31 - QD1 ILE 22 far 0 99 0 - 7.3-10.6 HB3 LYS 32 - QD1 ILE 22 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 6442 from cnoeabs.peaks (1.40, 0.80, 14.61 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 27 + QD1 ILE 22 OK 100 100 100 100 3.4-4.8 8482/2.1=82, 8483/2.1=80...(22) HG2 LYS 31 - QD1 ILE 22 far 3 63 5 - 5.6-9.8 Violated in 0 structures by 0.00 A. Peak 6443 from cnoeabs.peaks (1.23, 0.80, 14.61 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.88: QG2 VAL 18 + QD1 ILE 22 OK 72 73 100 98 4.1-5.3 2.1/8420=77, 3.2/6440=54...(9) QG2 THR 19 + QD1 ILE 22 OK 57 63 100 91 2.4-5.0 6375/3.0=40, 6376/3.2=30...(12) HB3 LEU 24 - QD1 ILE 22 far 0 97 0 - 7.0-9.0 HG2 LYS 32 - QD1 ILE 22 far 0 93 0 - 7.7-11.0 Violated in 1 structures by 0.00 A. Peak 6444 from cnoeabs.peaks (0.16, 0.80, 14.61 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.92: QD1 ILE 34 + QD1 ILE 22 OK 92 92 100 100 3.2-4.8 6652=91, 6651/8420=56...(10) QD2 LEU 51 - QD1 ILE 22 far 0 99 0 - 9.3-10.9 Violated in 3 structures by 0.03 A. Peak 6445 from cnoeabs.peaks (7.80, 3.94, 66.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: H GLY 25 + HA THR 23 OK 95 96 100 99 3.6-4.1 1439/3.6=72, 6446/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 6448 from cnoeabs.peaks (7.82, 1.32, 21.20 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: H GLY 25 + QG2 THR 23 OK 100 100 100 100 4.1-4.4 1439/5486=80...(7) Violated in 0 structures by 0.00 A. Peak 6449 from cnoeabs.peaks (7.29, 1.32, 21.20 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 20 + QG2 THR 23 OK 99 99 100 100 2.7-3.6 4628=84, 4631/2.1=74...(11) HE ARG 57 - QG2 THR 23 poor 7 63 35 30 5.1-9.2 6475/6454=18...(3) HZ PHE 40 - QG2 THR 23 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6450 from cnoeabs.peaks (8.30, 1.32, 21.20 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: H ILE 22 + QG2 THR 23 OK 99 100 100 99 3.7-4.8 72/858=78, 2154/6436=61...(9) H TRP 20 + QG2 THR 23 OK 61 63 100 98 4.1-5.5 3.0/8199=69, ~5986=53...(9) Violated in 0 structures by 0.00 A. Peak 6453 from cnoeabs.peaks (0.92, 3.94, 66.69 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 22 + HA THR 23 OK 100 100 100 100 2.8-3.8 6434=95, 75/3.0=62...(13) QD2 LEU 27 - HA THR 23 far 0 100 0 - 7.3-8.7 QD1 LEU 27 - HA THR 23 far 0 100 0 - 8.1-9.5 QD1 LEU 126 - HA THR 23 far 0 92 0 - 8.3-19.8 QD1 LEU 41 - HA THR 23 far 0 98 0 - 9.7-13.1 Violated in 2 structures by 0.00 A. Peak 6454 from cnoeabs.peaks (0.66, 1.32, 21.20 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 24 + QG2 THR 23 OK 99 100 100 99 1.9-3.9 8206=78, 2199/8478=52...(10) QD1 LEU 21 - QG2 THR 23 far 0 100 0 - 6.1-6.8 QD1 LEU 45 - QG2 THR 23 far 0 93 0 - 8.7-10.5 Violated in 4 structures by 0.01 A. Peak 6455 from cnoeabs.peaks (0.05, 1.32, 21.20 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + QG2 THR 23 OK 99 99 100 100 3.5-4.3 2.1/6454=90, 865/5486=64...(7) Violated in 0 structures by 0.00 A. Peak 6456 from cnoeabs.peaks (1.92, 1.32, 21.20 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.99: HB ILE 22 + QG2 THR 23 OK 94 95 100 100 3.5-4.9 2.1/6436=80, 74/858=72...(9) HB2 LEU 21 + QG2 THR 23 OK 74 100 95 78 5.1-6.1 4.6/6450=29, 3.1/6413=24...(8) HG LEU 58 - QG2 THR 23 far 0 97 0 - 6.6-9.7 HB2 GLU 28 - QG2 THR 23 far 0 87 0 - 9.7-11.5 Violated in 3 structures by 0.01 A. Peak 6457 from cnoeabs.peaks (1.91, 3.94, 66.69 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 22 + HA THR 23 OK 100 100 100 100 3.9-4.5 2.1/6453=95, 74/3.0=90...(11) HB2 LEU 21 - HA THR 23 far 0 85 0 - 7.7-8.0 HB2 GLU 28 - HA THR 23 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6458 from cnoeabs.peaks (4.10, 3.94, 66.69 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 24 + HA THR 23 OK 99 100 100 99 4.7-4.8 8478/2185=70...(8) HA3 GLY 25 + HA THR 23 OK 78 90 95 91 4.9-6.0 3.0/6445=62, ~6481=32...(5) Violated in 4 structures by 0.02 A. Peak 6459 from cnoeabs.peaks (4.11, 1.32, 21.20 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 24 + QG2 THR 23 OK 97 97 100 100 2.9-3.9 8478=97, 3.0/5486=71...(9) HA3 GLY 25 - QG2 THR 23 far 0 99 0 - 5.9-6.5 HA ARG 57 - QG2 THR 23 far 0 99 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 6461 from cnoeabs.peaks (0.21, 1.51, 43.84 ppm; 4.84 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 54 + HB2 LEU 24 OK 100 100 100 100 3.5-4.3 6993/3.1=93...(11) QD2 LEU 21 + HB2 LEU 24 OK 80 81 100 100 3.0-3.8 6415/3.1=70, 3.7/5991=68...(15) QD1 LEU 54 + HB3 LEU 58 OK 55 55 100 100 4.3-6.1 7068/3.0=76, 7065/3.1=76...(9) QD2 LEU 21 - HB3 LEU 58 far 0 38 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 6462 from cnoeabs.peaks (0.22, 1.22, 43.84 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HB3 LEU 24 OK 98 99 100 100 3.4-4.7 6993/3.1=92...(11) QD2 LEU 21 + HB3 LEU 24 OK 96 97 100 100 3.1-4.7 6415/3.1=85...(14) Violated in 0 structures by 0.00 A. Peak 6463 from cnoeabs.peaks (0.21, 0.66, 22.40 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QD2 LEU 24 OK 98 100 100 98 3.2-4.1 6993/2.1=83...(17) QD2 LEU 21 + QD2 LEU 24 OK 76 81 100 94 4.1-5.0 6415/2.1=58, 8197/2.1=33...(19) Violated in 9 structures by 0.03 A. Peak 6464 from cnoeabs.peaks (0.22, 0.06, 25.16 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QD1 LEU 24 OK 100 100 100 100 1.8-2.3 6993=100, 6463/2.1=32...(20) QD2 LEU 21 + QD1 LEU 24 OK 89 90 100 99 1.9-2.8 6415=78, 2134/6403=34...(21) Violated in 0 structures by 0.00 A. Peak 6465 from cnoeabs.peaks (0.99, 0.06, 25.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 58 + QD1 LEU 24 OK 99 99 100 100 2.2-4.8 7067=98, 2.1/7066=40...(15) QD1 LEU 58 + QD1 LEU 24 OK 91 92 100 99 1.8-4.8 2.1/7067=68...(16) HB3 LEU 27 - QD1 LEU 24 far 0 83 0 - 5.7-7.9 QG1 VAL 18 - QD1 LEU 24 far 0 100 0 - 7.1-8.1 QG2 ILE 124 - QD1 LEU 24 far 0 60 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 6466 from cnoeabs.peaks (3.37, 0.06, 25.16 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 21 + QD1 LEU 24 OK 96 96 100 100 1.9-2.8 6403=95, 2134/6415=65...(15) HA VAL 50 - QD1 LEU 24 far 0 83 0 - 6.7-8.3 HD3 PRO 60 - QD1 LEU 24 far 0 63 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 6467 from cnoeabs.peaks (3.74, 0.06, 25.16 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 54 + QD1 LEU 24 OK 99 99 100 100 2.7-3.5 8730=99, 3206/6993=95...(6) HA CYS 87 - QD1 LEU 24 far 0 89 0 - 9.7-10.6 HD2 PRO 30 - QD1 LEU 24 far 0 68 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 6468 from cnoeabs.peaks (4.23, 0.66, 22.40 ppm; 4.54 A): 1 out of 7 assignments used, quality = 0.59: HA LEU 58 + QD2 LEU 24 OK 59 68 95 92 4.2-6.1 3.0/6478=59, 4.0/6470=39...(6) HA LEU 126 - QD2 LEU 24 far 4 85 5 - 6.0-14.2 HA ILE 22 - QD2 LEU 24 far 0 96 0 - 6.2-7.2 HA VAL 26 - QD2 LEU 24 far 0 99 0 - 6.6-7.4 HA THR 17 - QD2 LEU 24 far 0 99 0 - 6.9-8.7 HB THR 19 - QD2 LEU 24 far 0 81 0 - 7.7-10.2 HA CYS 52 - QD2 LEU 24 far 0 99 0 - 9.5-11.0 Violated in 17 structures by 0.46 A. Peak 6469 from cnoeabs.peaks (3.34, 0.66, 22.40 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.68: HD2 ARG 57 + QD2 LEU 24 OK 68 68 100 99 2.9-6.1 3.5/8209=55, ~7041=44...(19) HD3 PRO 60 - QD2 LEU 24 far 5 100 5 - 6.1-9.5 Violated in 5 structures by 0.15 A. Peak 6470 from cnoeabs.peaks (0.98, 0.66, 22.40 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 58 + QD2 LEU 24 OK 65 71 95 97 2.0-5.3 2.1/8506=35, ~7067=34...(17) QD2 LEU 58 + QD2 LEU 24 OK 48 89 55 99 2.5-5.6 7067/2.1=54, 6365=40...(18) HB3 LEU 27 - QD2 LEU 24 far 0 57 0 - 7.1-9.0 QG2 ILE 124 - QD2 LEU 24 far 0 85 0 - 7.1-10.5 QG1 VAL 18 - QD2 LEU 24 far 0 99 0 - 8.0-9.3 Violated in 3 structures by 0.01 A. Peak 6471 from cnoeabs.peaks (7.26, 4.10, 55.54 ppm; 4.50 A): 3 out of 3 assignments used, quality = 0.99: H VAL 26 + HA LEU 24 OK 95 96 100 100 4.3-5.2 90/3.6=71, 6496/3.0=67...(12) HE ARG 57 + HA LEU 24 OK 71 100 75 95 2.2-6.9 3.5/2198=29...(15) HD1 TRP 20 + HA LEU 24 OK 59 73 85 95 5.2-6.7 4629/2199=53...(7) Violated in 5 structures by 0.03 A. Peak 6472 from cnoeabs.peaks (7.26, 1.51, 43.84 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: H VAL 26 + HB2 LEU 24 OK 99 99 100 100 2.5-3.6 6496=98, 6494/1.8=81...(14) HE ARG 57 + HB2 LEU 24 OK 82 99 85 98 3.3-7.2 4.9/8479=40, 6473/1.8=35...(16) HD1 TRP 20 + HB2 LEU 24 OK 54 60 90 100 5.2-6.3 4630/3.1=53, 4627/3.0=52...(14) HE ARG 57 - HB3 LEU 58 far 0 53 0 - 7.6-10.0 HD1 TRP 20 - HB3 LEU 58 far 0 26 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 6473 from cnoeabs.peaks (7.25, 1.22, 43.84 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H VAL 26 + HB3 LEU 24 OK 100 100 100 100 2.9-4.5 6496/1.8=93, 6494=68...(15) HE ARG 57 + HB3 LEU 24 OK 87 96 95 96 1.9-6.8 ~6469=37, 3.5/2212=37...(16) Violated in 0 structures by 0.00 A. Peak 6474 from cnoeabs.peaks (7.28, 1.45, 26.50 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: HD1 TRP 20 + HG LEU 24 OK 100 100 100 100 2.9-4.0 4627=100, 4630/2.1=87...(14) HE ARG 57 + HG LEU 24 OK 38 87 50 87 4.3-8.4 ~6469=41, 8551/2.1=33...(13) Violated in 0 structures by 0.00 A. Peak 6475 from cnoeabs.peaks (7.28, 0.66, 22.40 ppm; 3.99 A): 3 out of 3 assignments used, quality = 1.00: HD1 TRP 20 + QD2 LEU 24 OK 98 98 100 100 2.6-4.2 4629=84, 4630/2.1=74...(17) HE ARG 57 + QD2 LEU 24 OK 80 95 90 94 1.9-6.6 2.9/6469=49, 4.9/8209=30...(15) H VAL 26 + QD2 LEU 24 OK 43 65 70 93 4.5-5.9 4.6/88=37, 6496/3.1=36...(12) Violated in 0 structures by 0.00 A. Peak 6476 from cnoeabs.peaks (7.30, 0.06, 25.16 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.97: HD1 TRP 20 + QD1 LEU 24 OK 97 97 100 100 3.3-3.9 4630=92, 2.6/6387=74...(15) HZ PHE 40 - QD1 LEU 24 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6477 from cnoeabs.peaks (6.76, 0.66, 22.40 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.73: HH2 TRP 20 + QD2 LEU 24 OK 65 65 100 99 5.5-6.4 ~4655=62, 5.0/8202=58...(10) H LEU 27 + QD2 LEU 24 OK 24 98 30 83 6.2-7.1 6540/88=64, 6513/6463=23...(7) Violated in 20 structures by 0.43 A. Peak 6478 from cnoeabs.peaks (7.72, 0.66, 22.40 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: H LEU 58 + QD2 LEU 24 OK 100 100 100 100 3.4-6.0 7053=83, 3.0/6468=72...(10) H ASN 118 - QD2 LEU 24 far 0 96 0 - 6.6-8.7 H LEU 126 - QD2 LEU 24 far 0 100 0 - 6.8-12.9 Violated in 6 structures by 0.11 A. Peak 6480 from cnoeabs.peaks (6.77, 3.94, 44.97 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H LEU 27 + HA2 GLY 25 OK 93 93 100 99 3.6-5.1 93/3.6=82, 6540/3.0=75...(6) Violated in 13 structures by 0.08 A. Peak 6484 from cnoeabs.peaks (1.58, 3.94, 44.97 ppm; 4.79 A): 1 out of 8 assignments used, quality = 0.45: HG2 ARG 57 + HA2 GLY 25 OK 45 100 65 69 4.5-7.7 8643/3.6=28...(7) HG LEU 126 - HA3 GLY 125 poor 19 45 80 53 4.5-7.6 5403/3.6=46, ~643=13 HG LEU 126 - HA2 GLY 125 poor 19 45 80 53 4.7-7.4 5403/3.6=46, ~643=13 HB2 LEU 126 - HA3 GLY 125 poor 15 37 100 41 4.8-6.1 4.0/645=34, ~643=10 HB2 LEU 126 - HA2 GLY 125 poor 15 37 95 41 4.3-6.4 4.0/645=34, ~643=10 HB3 LEU 126 - HA2 GLY 125 poor 11 36 75 41 5.6-6.5 4.0/645=34, ~643=10 HB3 LEU 126 - HA3 GLY 125 poor 11 36 30 - 5.2-6.6 HG2 ARG 53 - HA2 GLY 25 far 0 65 0 - 6.9-9.7 Violated in 19 structures by 1.27 A. Peak 6485 from cnoeabs.peaks (0.95, 3.94, 44.97 ppm; 4.54 A): 3 out of 5 assignments used, quality = 0.81: QG2 ILE 124 + HA3 GLY 125 OK 49 49 100 100 3.7-4.6 640/3.0=78, 8124=50...(14) QG2 ILE 124 + HA2 GLY 125 OK 49 49 100 100 3.7-4.9 640/3.0=78, 8124=50...(14) QG2 ILE 22 + HA2 GLY 25 OK 26 63 55 75 4.2-6.6 6427/3.0=37, ~6421=30...(6) QD1 LEU 27 - HA2 GLY 25 far 0 68 0 - 6.6-8.4 QD2 LEU 27 - HA2 GLY 25 far 0 60 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 6486 from cnoeabs.peaks (0.63, 3.94, 44.97 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 26 + HA2 GLY 25 OK 100 100 100 100 4.6-5.2 2252/3.6=82, 8228/3.0=70...(12) QG1 VAL 26 + HA2 GLY 25 OK 87 89 100 99 3.7-5.4 4.1/6480=53, 8233/3.0=50...(11) QD1 LEU 21 - HA2 GLY 25 far 0 71 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 6487 from cnoeabs.peaks (0.64, 4.11, 44.97 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.99: QG2 VAL 26 + HA3 GLY 25 OK 93 93 100 100 4.4-5.3 2252/3.6=78, 8228/3.0=67...(15) QD2 LEU 24 + HA3 GLY 25 OK 70 73 100 96 5.1-6.3 88/3.0=56, ~85=40...(10) QG1 VAL 26 + HA3 GLY 25 OK 64 65 100 98 3.7-4.9 ~8228=48, 872/3.6=40...(14) QD1 LEU 21 - HA3 GLY 25 far 0 92 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 6501 from cnoeabs.peaks (1.13, 2.19, 31.17 ppm; 4.26 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 50 + HB VAL 26 OK 98 100 100 98 3.0-4.5 2.1/8535=64, 6923=49...(15) QG2 VAL 50 + HB VAL 49 OK 82 82 100 100 2.9-4.7 8493/2.1=88, 997/216=63...(10) HB3 LEU 54 + HB VAL 26 OK 75 76 100 99 3.2-4.2 ~6506=43, ~8239=42...(17) QD2 LEU 117 - HB VAL 26 far 0 100 0 - 6.8-10.2 HB3 LEU 54 - HB VAL 49 far 0 55 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 6502 from cnoeabs.peaks (2.06, 0.63, 20.28 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 57 + QG2 VAL 26 OK 99 99 100 100 4.5-5.8 6073/6510=56, 7034=52...(25) HG LEU 21 + QG2 VAL 26 OK 85 87 100 98 3.8-4.2 3.0/8211=52, 845/8230=48...(14) HB2 GLU 56 - QG2 VAL 26 far 0 71 0 - 6.7-7.6 HB2 LEU 114 - QG2 VAL 26 far 0 89 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 6503 from cnoeabs.peaks (1.47, 0.63, 20.28 ppm; 4.56 A): 2 out of 6 assignments used, quality = 0.98: HG3 ARG 57 + QG2 VAL 26 OK 90 100 90 100 3.0-6.5 ~8220=54, 1.8/7040=46...(26) HG LEU 24 + QG2 VAL 26 OK 78 78 100 100 3.7-5.0 2.1/8214=85, 3.0/8216=68...(18) HB3 LEU 114 - QG2 VAL 26 far 0 63 0 - 6.3-8.3 HB3 LEU 45 - QG2 VAL 26 far 0 78 0 - 6.6-8.9 HB3 LEU 58 - QG2 VAL 26 far 0 92 0 - 8.2-9.8 QB ALA 14 - QG2 VAL 26 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6504 from cnoeabs.peaks (4.12, 0.61, 21.38 ppm; 4.17 A): 3 out of 4 assignments used, quality = 1.00: HA ARG 57 + QG1 VAL 26 OK 99 100 100 99 4.3-5.5 3.0/7032=60, 7035=48...(18) HA3 GLY 25 + QG1 VAL 26 OK 95 100 100 95 3.7-4.9 3.0/8233=42, 3.6/873=38...(14) HA LEU 24 + QG1 VAL 26 OK 82 83 100 99 4.2-5.7 4.0/8224=41, 3.6/8233=38...(20) HA ILE 63 - QG1 VAL 26 far 0 83 0 - 9.8-10.7 Violated in 1 structures by 0.00 A. Peak 6505 from cnoeabs.peaks (3.89, 0.61, 21.38 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 53 + QG1 VAL 26 OK 100 100 100 100 3.4-4.0 3.0/8219=70...(28) HB3 ASN 79 - QG1 VAL 26 far 0 98 0 - 7.5-10.9 HB THR 62 - QG1 VAL 26 far 0 78 0 - 9.2-9.9 HD2 PRO 68 - QG1 VAL 26 far 0 83 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6506 from cnoeabs.peaks (3.74, 0.61, 21.38 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 54 + QG1 VAL 26 OK 100 100 100 100 1.9-2.1 6510/2.1=61, 6995=49...(25) Violated in 0 structures by 0.00 A. Peak 6507 from cnoeabs.peaks (3.12, 0.61, 21.38 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 1.9-4.3 2.9/8220=60, 7043=56...(28) HD3 ARG 53 + QG1 VAL 26 OK 60 63 95 100 3.1-5.9 1.8/6969=88, 3.6/8219=61...(17) HB3 CYS 52 - QG1 VAL 26 far 5 99 5 - 5.9-7.6 Violated in 0 structures by 0.00 A. Peak 6508 from cnoeabs.peaks (3.36, 0.61, 21.38 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.96: HA LEU 21 + QG1 VAL 26 OK 88 89 100 99 3.7-4.6 6466/8224=47...(15) HA VAL 50 + QG1 VAL 26 OK 70 71 100 100 2.9-5.0 8289/6969=45...(19) HD3 PRO 60 - QG1 VAL 26 far 0 76 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 6509 from cnoeabs.peaks (4.10, 0.63, 20.28 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 24 + QG2 VAL 26 OK 100 100 100 100 4.6-5.5 3.0/8216=74...(20) HA3 GLY 25 + QG2 VAL 26 OK 90 90 100 100 4.4-5.3 3.6/2252=82, 3.0/8228=70...(15) HA ARG 57 - QG2 VAL 26 far 9 90 10 - 6.1-7.2 HA SER 44 - QG2 VAL 26 far 0 60 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 6510 from cnoeabs.peaks (3.74, 0.63, 20.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 54 + QG2 VAL 26 OK 100 100 100 100 2.6-3.4 6506/2.1=77, 3.0/8231=50...(23) HD2 PRO 30 - QG2 VAL 26 far 0 81 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 6511 from cnoeabs.peaks (0.23, 0.57, 21.11 ppm; 3.32 A): 3 out of 4 assignments used, quality = 0.86: QD2 LEU 21 + QG1 VAL 50 OK 73 99 100 73 2.7-4.5 ~8282=14, 8281/2.1=14...(15) QD2 LEU 21 + QD2 LEU 45 OK 35 76 100 46 3.3-4.4 6337/8283=13, ~2904=12...(9) QD1 LEU 54 + QG1 VAL 50 OK 22 95 40 58 4.1-6.1 3205/8237=19...(12) QD1 LEU 54 - QD2 LEU 45 far 0 69 0 - 4.8-5.8 Violated in 4 structures by 0.03 A. Peak 6517 from cnoeabs.peaks (0.61, 1.40, 47.11 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 26 + HB2 LEU 27 OK 96 97 100 99 2.5-4.2 5497/876=64, 6518/1.8=50...(17) QG1 VAL 26 + HB2 LEU 27 OK 39 100 40 97 5.0-6.5 4.1/876=60, 4.0/6495=41...(11) QD1 LEU 51 - HB2 LEU 27 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 6518 from cnoeabs.peaks (0.61, 1.01, 47.11 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 26 + HB3 LEU 27 OK 95 97 100 98 2.3-4.3 5497/877=57, 6517/1.8=51...(17) QG1 VAL 26 + HB3 LEU 27 OK 62 100 65 96 4.9-6.6 4.1/877=54, ~6517=34...(14) QD1 LEU 51 - HB3 LEU 27 far 0 99 0 - 8.1-11.5 Violated in 6 structures by 0.01 A. Peak 6519 from cnoeabs.peaks (1.91, 1.01, 47.11 ppm; 4.45 A): 3 out of 4 assignments used, quality = 0.97: HB2 LEU 21 + HB3 LEU 27 OK 85 85 100 100 2.2-4.9 6525/3.1=68, 6409/1.8=65...(21) HB ILE 22 + HB3 LEU 27 OK 70 100 70 100 4.3-6.8 2.9/8481=57, 2.9/8484=57...(25) HB2 GLU 28 + HB3 LEU 27 OK 32 100 35 91 4.2-7.5 883/101=75, 6564/3.1=28...(8) HB VAL 50 - HB3 LEU 27 poor 20 78 25 - 4.6-8.5 Violated in 0 structures by 0.00 A. Peak 6520 from cnoeabs.peaks (1.90, 1.40, 47.11 ppm; 4.46 A): 4 out of 5 assignments used, quality = 1.00: HB ILE 22 + HB2 LEU 27 OK 96 96 100 100 4.3-5.6 2.9/8482=61, 3.0/6431=61...(25) HB2 GLU 28 + HB2 LEU 27 OK 66 99 75 89 4.8-7.3 883/100=72, 6564/3.1=28...(7) HB2 LEU 21 + HB2 LEU 27 OK 60 60 100 100 2.2-3.8 1.8/6405=73, 6409=56...(23) HB3 GLU 28 + HB2 LEU 27 OK 31 65 60 80 4.9-7.1 3.8/100=61, ~6564=19...(6) HB VAL 50 - HB2 LEU 27 far 5 96 5 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 6521 from cnoeabs.peaks (4.22, 1.40, 47.11 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 22 + HB2 LEU 27 OK 100 100 100 100 2.0-3.4 6431=99, 6423/876=72...(21) HA VAL 26 + HB2 LEU 27 OK 55 100 55 100 5.4-6.4 3.6/876=77, 3.0/6495=58...(17) HA THR 17 - HB2 LEU 27 far 0 89 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 6522 from cnoeabs.peaks (4.22, 1.01, 47.11 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 22 + HB3 LEU 27 OK 100 100 100 100 2.2-4.7 6431/1.8=89, 6423/877=75...(21) HA VAL 26 + HB3 LEU 27 OK 65 100 65 100 5.0-6.5 3.6/877=81, ~6495=51...(16) HA THR 17 - HB3 LEU 27 far 0 89 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 6523 from cnoeabs.peaks (4.22, 4.54, 52.61 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 26 + HA LEU 27 OK 99 100 100 99 4.4-4.6 94/3.0=42, 3.0/6539=41...(18) HA ILE 22 + HA LEU 27 OK 98 99 100 99 4.0-5.3 6423/3.0=72, 6431/3.0=61...(17) HA3 GLY 48 - HA LEU 27 far 0 71 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 6524 from cnoeabs.peaks (1.83, 0.92, 25.98 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.94: HG12 ILE 22 + QD2 LEU 27 OK 89 89 100 100 3.0-4.8 8485/2.1=53, ~8619=41...(26) HG LEU 41 + QD2 LEU 27 OK 49 100 65 75 3.9-6.1 2804=27, 6765/6533=24...(13) HG3 ARG 53 - QD2 LEU 27 far 0 100 0 - 5.4-10.7 HB3 ARG 57 - QD2 LEU 27 far 0 87 0 - 8.3-10.6 Violated in 10 structures by 0.11 A. Peak 6525 from cnoeabs.peaks (1.92, 0.92, 25.98 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 21 + QD2 LEU 27 OK 98 98 100 100 1.9-4.0 6409/3.1=43, 6408=36...(30) HB ILE 22 - QD2 LEU 27 far 15 99 15 - 4.6-6.4 HB2 GLU 28 - QD2 LEU 27 far 5 95 5 - 3.5-7.1 HG LEU 58 - QD2 LEU 27 far 0 92 0 - 8.8-13.0 HB2 GLU 38 - QD2 LEU 27 far 0 73 0 - 9.1-11.4 Violated in 1 structures by 0.01 A. Peak 6526 from cnoeabs.peaks (1.14, 0.92, 25.98 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 50 + QD2 LEU 27 OK 98 100 100 98 2.5-4.8 6924/4.0=40, 2.1/6528=36...(19) HB3 LEU 54 - QD2 LEU 27 poor 6 87 25 29 4.4-7.2 3.1/6529=13, 3196/6529=9...(5) QD2 LEU 117 - QD2 LEU 27 far 0 100 0 - 6.7-9.6 Violated in 13 structures by 0.28 A. Peak 6527 from cnoeabs.peaks (0.65, 0.92, 25.98 ppm; 3.51 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 21 + QD2 LEU 27 OK 100 100 100 100 1.8-3.7 3.1/6525=48, 6561/2.1=41...(38) QD1 LEU 45 + QD2 LEU 27 OK 56 98 80 71 2.9-5.6 2.1/6528=27, ~6531=11...(16) QG2 VAL 26 + QD2 LEU 27 OK 52 60 100 87 1.9-4.3 5497/4.4=20...(24) QD2 LEU 24 - QD2 LEU 27 far 0 98 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 6528 from cnoeabs.peaks (0.56, 0.92, 25.98 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 50 + QD2 LEU 27 OK 99 99 100 100 1.7-3.8 2.1/6526=69, 6560/2.1=51...(22) QD2 LEU 45 + QD2 LEU 27 OK 84 99 100 85 3.1-5.1 6531/2.1=24, 2.1/6527=21...(16) HG12 ILE 34 - QD2 LEU 27 far 0 97 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 6529 from cnoeabs.peaks (0.22, 0.92, 25.98 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 21 + QD2 LEU 27 OK 97 97 100 100 3.1-5.3 3.1/6525=78, ~6561=53...(32) QD1 LEU 54 + QD2 LEU 27 OK 44 99 55 81 5.2-7.0 6991/6402=30...(14) Violated in 1 structures by 0.03 A. Peak 6530 from cnoeabs.peaks (0.20, 0.93, 24.23 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.64: QD1 LEU 54 + QD1 LEU 117 OK 54 55 100 98 2.6-4.6 8013/2.1=53, ~8012=51...(15) QD1 ILE 34 + QD1 LEU 41 OK 22 44 90 54 4.1-6.8 6650/8267=24...(7) QD1 LEU 54 - QD1 LEU 27 poor 19 96 20 - 4.9-7.6 QD1 ILE 34 - QD1 LEU 27 poor 11 73 30 49 5.4-7.5 6629/8411=25...(5) QD1 LEU 54 - QD1 LEU 41 far 0 63 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 6531 from cnoeabs.peaks (0.56, 0.93, 24.23 ppm; 3.18 A): 3 out of 8 assignments used, quality = 0.98: QG1 VAL 50 + QD1 LEU 27 OK 96 100 100 96 1.8-3.4 6560/2.1=33, 6920=33...(20) QD2 LEU 45 + QD1 LEU 27 OK 47 97 75 65 2.6-5.0 6528/2.1=21, 6920=12...(14) QD2 LEU 45 + QD1 LEU 41 OK 27 64 50 84 2.0-6.2 ~8269=25, ~6754=20...(19) QG1 VAL 50 - QD1 LEU 41 poor 14 70 20 - 4.0-8.1 HG12 ILE 34 - QD1 LEU 41 far 0 59 0 - 6.4-9.0 QD2 LEU 45 - QD1 LEU 117 far 0 56 0 - 6.8-8.1 QG1 VAL 50 - QD1 LEU 117 far 0 62 0 - 7.4-9.0 HG12 ILE 34 - QD1 LEU 27 far 0 92 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 6532 from cnoeabs.peaks (3.47, 0.92, 25.98 ppm; 3.98 A): 3 out of 3 assignments used, quality = 1.00: HA VAL 18 + QD2 LEU 27 OK 92 96 100 97 2.4-4.9 5974/6525=41, 6358=34...(18) HB2 SER 44 + QD2 LEU 27 OK 90 97 100 93 2.1-4.4 6829=45, 1.8/6831=34...(12) HB3 SER 44 + QD2 LEU 27 OK 50 57 100 88 2.6-4.2 1.8/6829=38, 3.0/6827=25...(12) Violated in 0 structures by 0.00 A. Peak 6533 from cnoeabs.peaks (7.11, 0.92, 25.98 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 40 + QD2 LEU 27 OK 97 97 100 100 2.5-5.5 2.2/6534=87, 3.8/6535=59...(19) HE ARG 53 - QD2 LEU 27 far 0 65 0 - 6.1-11.1 QD PHE 83 - QD2 LEU 27 far 0 100 0 - 8.0-10.1 Violated in 4 structures by 0.12 A. Peak 6534 from cnoeabs.peaks (7.22, 0.92, 25.98 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 40 + QD2 LEU 27 OK 99 100 100 99 1.9-4.2 2.2/6535=59, 2.2/6533=52...(20) H VAL 26 - QD2 LEU 27 poor 16 63 25 - 4.0-6.0 QE PHE 96 - QD2 LEU 27 far 0 73 0 - 9.1-10.6 Violated in 2 structures by 0.02 A. Peak 6535 from cnoeabs.peaks (7.32, 0.92, 25.98 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.78: HZ PHE 40 + QD2 LEU 27 OK 78 78 100 100 1.9-4.3 2.2/6534=80, 8411/2.1=53...(15) HZ2 TRP 20 - QD2 LEU 27 far 0 92 0 - 7.8-10.8 Violated in 2 structures by 0.00 A. Peak 6537 from cnoeabs.peaks (8.31, 0.92, 25.98 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.93: H ILE 22 + QD2 LEU 27 OK 93 93 100 100 2.8-4.6 4.6/6525=60, 6429/3.1=58...(22) Violated in 0 structures by 0.00 A. Peak 6538 from cnoeabs.peaks (8.29, 0.93, 24.23 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.96: H ILE 22 + QD1 LEU 27 OK 96 97 100 99 4.4-5.9 6429/3.1=56, 851/2.1=46...(16) H ILE 22 - QD1 LEU 41 poor 19 64 30 - 5.1-8.6 H TRP 20 - QD1 LEU 41 poor 15 61 35 68 5.2-7.5 1554/6354=43...(11) H CYS 87 - QD1 LEU 117 lone 8 53 90 18 4.7-6.2 7526/2.1=8, 7536/7606=6 H TRP 20 - QD1 LEU 27 far 0 95 0 - 6.7-8.3 H TRP 20 - QD1 LEU 117 far 0 54 0 - 9.9-11.6 Violated in 19 structures by 0.71 A. Peak 6539 from cnoeabs.peaks (7.23, 4.54, 52.61 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.92: H VAL 26 + HA LEU 27 OK 84 87 100 97 4.6-5.4 93/3.0=74, 6495/3.0=47...(10) QE PHE 40 + HA LEU 27 OK 51 97 70 76 4.7-6.2 6534/4.0=52, 8410/4.0=32...(5) Violated in 20 structures by 0.18 A. Peak 6544 from cnoeabs.peaks (3.80, 4.16, 55.73 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 29 + HA GLU 28 OK 97 97 100 100 3.9-4.2 6579=98, 3.9/106=60...(10) HB2 SER 29 - HA GLU 28 far 15 98 15 - 5.2-5.6 Violated in 20 structures by 0.20 A. Peak 6546 from cnoeabs.peaks (2.07, 3.22, 28.23 ppm; 5.22 A): 3 out of 6 assignments used, quality = 0.99: HG LEU 21 + HB3 TRP 20 OK 93 97 100 96 3.5-5.5 845/58=80, 6407/8462=51...(6) HB2 GLN 16 + HB3 TRP 20 OK 61 99 100 62 4.0-6.1 6380/834=26, 6548/1.8=23...(5) HB3 GLN 16 + HB3 TRP 20 OK 54 99 95 58 4.1-7.0 6548/1.8=21, 6380/834=21...(5) HB2 LEU 114 - HB3 TRP 20 far 10 97 10 - 6.5-8.4 HB2 GLU 15 - HB3 TRP 20 far 0 92 0 - 8.4-10.6 HB2 ARG 57 - HB3 TRP 20 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 6547 from cnoeabs.peaks (1.32, 3.22, 28.23 ppm; 5.12 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 23 + HB3 TRP 20 OK 99 100 100 99 4.1-5.4 8199/3.0=79, 6449/3.9=65...(7) QG2 THR 17 + HB3 TRP 20 OK 95 95 100 100 3.4-5.0 8462=85, 8459/1.8=84...(9) HG3 LYS 119 - HB3 TRP 20 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6548 from cnoeabs.peaks (2.08, 3.70, 28.23 ppm; 5.16 A): 3 out of 6 assignments used, quality = 0.99: HG LEU 21 + HB2 TRP 20 OK 97 99 100 97 3.6-5.5 845/57=83, 6407/8459=58...(5) HB2 GLN 16 + HB2 TRP 20 OK 61 100 100 61 3.9-6.4 6380/833=25, 6546/1.8=23...(5) HB3 GLN 16 + HB2 TRP 20 OK 56 100 95 59 4.0-6.8 6380/833=21, 6546/1.8=21...(5) HB2 LEU 114 - HB2 TRP 20 far 15 100 15 - 6.2-8.2 HB2 GLU 15 - HB2 TRP 20 far 0 97 0 - 8.5-10.2 HB2 ARG 57 - HB2 TRP 20 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6549 from cnoeabs.peaks (1.33, 3.70, 28.23 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 17 + HB2 TRP 20 OK 100 100 100 100 3.4-5.3 8459=100, 8462/1.8=80...(9) QG2 THR 23 + HB2 TRP 20 OK 97 97 100 100 4.2-4.9 8199/3.0=80, 6449/3.9=66...(6) HG3 LYS 119 - HB2 TRP 20 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 6550 from cnoeabs.peaks (0.05, 7.29, 127.08 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 24 + HD1 TRP 20 OK 96 96 100 100 3.3-3.9 6476=96, 2.1/4627=93...(16) Violated in 0 structures by 0.00 A. Peak 6553 from cnoeabs.peaks (0.85, 6.90, 120.64 ppm; 5.37 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 114 + HZ3 TRP 20 OK 97 97 100 100 3.3-4.0 7949=100, 7959/6345=77...(14) QG1 VAL 115 + HZ3 TRP 20 OK 26 69 95 40 5.4-6.9 5068/7952=24, 7964/6345=19 QD1 LEU 93 - HZ3 TRP 20 far 0 66 0 - 7.0-8.2 QD1 LEU 59 - HZ3 TRP 20 far 0 91 0 - 7.5-11.5 QD2 LEU 59 - HZ3 TRP 20 far 0 58 0 - 7.8-11.6 QD2 LEU 55 - HZ3 TRP 20 far 0 96 0 - 8.1-10.2 HG13 ILE 22 - HZ3 TRP 20 far 0 86 0 - 9.6-11.8 QD2 LEU 126 - HZ3 TRP 20 far 0 82 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 6554 from cnoeabs.peaks (0.70, 6.90, 120.64 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 54 + HZ3 TRP 20 OK 97 97 100 100 2.3-3.1 4664/2.4=97, 2.1/6979=78...(18) QD1 LEU 114 + HZ3 TRP 20 OK 78 78 100 100 3.4-4.6 2.1/7949=98, 3.1/7951=71...(13) QD2 LEU 111 - HZ3 TRP 20 far 0 56 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 6555 from cnoeabs.peaks (0.06, 7.33, 114.08 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HZ2 TRP 20 OK 100 100 100 100 2.3-3.4 6387/2.8=80...(12) Violated in 0 structures by 0.00 A. Peak 6556 from cnoeabs.peaks (0.68, 7.33, 114.08 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 24 + HZ2 TRP 20 OK 94 94 100 100 3.7-4.5 2.1/4655=95, 6386/2.8=89...(13) QD1 LEU 21 + HZ2 TRP 20 OK 21 78 30 90 5.8-7.4 2.1/4654=43, 6399/5.0=43...(7) Violated in 0 structures by 0.00 A. Peak 6557 from cnoeabs.peaks (1.38, 7.33, 114.08 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 121 + HZ2 TRP 20 OK 100 100 100 100 2.8-5.0 8072=99, 8073/2.5=79...(9) HG LEU 59 - HZ2 TRP 20 far 0 65 0 - 6.9-9.6 HB3 LEU 59 - HZ2 TRP 20 far 0 65 0 - 9.0-10.5 HB2 LEU 27 - HZ2 TRP 20 far 0 78 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6558 from cnoeabs.peaks (1.77, 7.33, 114.08 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: HG LEU 117 + HZ2 TRP 20 OK 100 100 100 100 2.7-4.9 2.1/4651=91, 7996/2.5=88...(18) HB2 LEU 117 + HZ2 TRP 20 OK 99 99 100 100 3.0-6.6 7994/2.5=79, 3.1/4651=79...(18) Violated in 0 structures by 0.00 A. Peak 6559 from cnoeabs.peaks (7.26, 3.38, 57.72 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.98: H VAL 26 + HA LEU 21 OK 95 95 100 100 4.0-4.7 6497=95, 6496/5991=58...(16) HD1 TRP 20 + HA LEU 21 OK 67 76 100 88 4.5-5.4 4630/6403=56...(7) HE ARG 57 - HA LEU 21 poor 20 100 20 - 6.1-8.9 Violated in 0 structures by 0.00 A. Peak 6560 from cnoeabs.peaks (0.56, 1.65, 26.55 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 50 + HG LEU 27 OK 99 100 100 99 4.0-4.8 6531/2.1=51, 8242/3.0=48...(12) QD2 LEU 45 + HG LEU 27 OK 26 99 35 74 4.7-7.5 6528/2.1=35, 6531/2.1=25...(7) HG12 ILE 34 - HG LEU 27 far 0 97 0 - 8.2-10.8 Violated in 12 structures by 0.13 A. Peak 6561 from cnoeabs.peaks (0.66, 1.65, 26.55 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 21 + HG LEU 27 OK 98 99 100 100 2.9-4.4 6398/878=50, ~6525=46...(21) QD1 LEU 45 - HG LEU 27 far 13 89 15 - 5.0-8.3 QD2 LEU 24 - HG LEU 27 far 0 100 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 6562 from cnoeabs.peaks (0.92, 4.16, 55.73 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: QG2 ILE 22 + HA GLU 28 OK 90 100 95 95 2.5-5.7 6426/106=66...(7) QD1 LEU 27 + HA GLU 28 OK 77 99 80 98 4.2-6.0 5503/3.0=49, ~102=39...(15) QD2 LEU 27 - HA GLU 28 far 10 100 10 - 4.3-6.5 QD1 LEU 41 - HA GLU 28 far 0 95 0 - 8.6-12.1 QG2 VAL 49 - HA GLU 28 far 0 100 0 - 9.2-12.2 Violated in 6 structures by 0.04 A. Peak 6563 from cnoeabs.peaks (0.81, 4.16, 55.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.88: QD1 ILE 22 + HA GLU 28 OK 88 99 95 93 3.1-6.2 6424/106=73...(8) Violated in 14 structures by 0.50 A. Peak 6564 from cnoeabs.peaks (0.92, 1.90, 30.21 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.79: QG2 ILE 22 + HB2 GLU 28 OK 62 100 70 89 4.4-7.0 6426/107=58...(11) QD1 LEU 27 + HB2 GLU 28 OK 45 99 55 82 3.2-6.9 5503/883=49...(9) QD2 LEU 27 - HB2 GLU 28 far 10 100 10 - 3.5-7.1 QD1 LEU 41 - HB2 GLU 28 far 0 95 0 - 7.7-12.2 QG2 VAL 49 - HB2 GLU 28 far 0 100 0 - 9.6-12.6 Violated in 15 structures by 0.36 A. Peak 6565 from cnoeabs.peaks (0.93, 2.23, 36.06 ppm; 4.17 A): 5 out of 13 assignments used, quality = 0.94: QG2 ILE 22 + HG2 GLU 28 OK 56 99 75 76 4.6-7.4 6564/3.0=33, 6426/109=28...(8) QD1 ILE 63 + HG3 GLU 64 OK 55 95 65 88 4.9-6.8 298/1078=49, 7130/304=39...(8) QD1 LEU 27 + HG2 GLU 28 OK 33 100 50 67 2.5-7.0 5503/5.1=28, 6564/3.0=23...(8) QG2 ILE 22 + HG3 GLU 28 OK 33 99 45 74 4.0-6.8 6564/3.0=33, 6426/110=28...(8) QD1 LEU 27 + HG3 GLU 28 OK 30 100 45 67 4.1-7.0 5503/5.1=28, 6564/3.0=23...(7) QD2 LEU 27 - HG3 GLU 28 poor 20 99 20 - 3.1-7.7 QD2 LEU 27 - HG2 GLU 28 poor 20 99 20 - 2.4-7.8 QD1 LEU 55 - HG3 GLU 64 far 0 98 0 - 6.6-11.5 QD1 LEU 41 - HG2 GLU 28 far 0 100 0 - 7.2-13.3 QD1 LEU 117 - HG2 GLU 94 far 0 69 0 - 7.4-11.5 QG2 VAL 115 - HG2 GLU 94 far 0 92 0 - 7.6-12.4 QD1 LEU 41 - HG3 GLU 28 far 0 100 0 - 8.0-13.2 QG2 VAL 49 - HG2 GLU 28 far 0 96 0 - 9.8-13.0 Violated in 10 structures by 0.06 A. Peak 6566 from cnoeabs.peaks (3.81, 1.90, 30.21 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + HB2 GLU 28 OK 99 99 100 100 3.6-5.7 6579/2306=90, 3.9/107=83...(10) HB2 SER 29 + HB2 GLU 28 OK 60 100 60 100 5.1-7.0 3.9/107=83, ~6579=66...(11) Violated in 8 structures by 0.09 A. Peak 6567 from cnoeabs.peaks (3.80, 2.23, 36.06 ppm; 4.26 A): 4 out of 9 assignments used, quality = 0.91: HB3 SER 29 + HG2 GLU 28 OK 68 96 75 94 4.5-6.3 6579/4.0=57, 3.9/109=31...(12) HB3 SER 29 + HG3 GLU 28 OK 50 97 55 93 4.3-6.2 6579/4.0=57, 3.9/110=31...(12) HB2 SER 29 + HG2 GLU 28 OK 29 97 35 86 5.3-7.3 3.9/109=31, 1.8/6578=23...(11) HB2 SER 29 + HG3 GLU 28 OK 25 97 30 85 5.3-7.6 3.9/110=31, ~6566=22...(11) HA3 GLY 88 - HG2 GLU 94 far 0 87 0 - 6.8-9.9 HA2 GLY 88 - HG2 GLU 94 far 0 91 0 - 6.8-9.5 HA2 GLY 61 - HG3 GLU 64 far 0 96 0 - 7.4-11.4 HA THR 116 - HG2 GLU 94 far 0 55 0 - 8.0-12.3 HB2 SER 90 - HG3 GLU 64 far 0 98 0 - 9.2-14.4 Violated in 9 structures by 0.04 A. Peak 6568 from cnoeabs.peaks (0.78, 2.23, 36.06 ppm; 4.98 A): 4 out of 6 assignments used, quality = 0.97: QG2 ILE 63 + HG3 GLU 64 OK 84 84 100 100 4.4-5.9 7145/3545=69...(14) QD1 ILE 22 + HG2 GLU 28 OK 57 78 95 77 4.2-7.1 6424/109=27, ~6564=25...(8) QD2 LEU 93 + HG2 GLU 94 OK 42 64 75 87 5.8-7.3 463/4.9=41, 7055/4.2=26...(14) QD1 ILE 22 + HG3 GLU 28 OK 23 78 40 73 3.0-7.1 6424/110=27, ~6564=25...(8) QG2 VAL 66 - HG3 GLU 64 far 0 98 0 - 6.8-8.8 QD1 LEU 111 - HG2 GLU 94 far 0 77 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 6571 from cnoeabs.peaks (3.69, 4.43, 56.13 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 30 + HA SER 29 OK 99 100 100 99 2.0-2.6 6609=88, 1.8/6608=65...(6) Violated in 0 structures by 0.00 A. Peak 6572 from cnoeabs.peaks (1.80, 4.43, 56.13 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 32 - HA SER 29 far 0 97 0 - 8.9-11.0 HB2 PRO 37 - HA SER 29 far 0 97 0 - 9.8-12.7 Violated in 20 structures by 4.71 A. Peak 6573 from cnoeabs.peaks (0.92, 4.43, 56.13 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 22 + HA SER 29 OK 99 100 100 100 2.0-4.2 6433=84, 2160/6574=68...(17) QD1 LEU 27 - HA SER 29 poor 6 99 30 21 4.3-7.4 6569/2.9=8, 6595/6608=4...(5) QD2 LEU 27 - HA SER 29 far 0 100 0 - 5.3-6.3 QD1 LEU 41 - HA SER 29 far 0 95 0 - 6.9-10.6 Violated in 2 structures by 0.04 A. Peak 6574 from cnoeabs.peaks (0.80, 4.43, 56.13 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 22 + HA SER 29 OK 99 100 100 99 1.8-2.8 6437=81, 2160/6573=45...(19) Violated in 0 structures by 0.00 A. Peak 6575 from cnoeabs.peaks (0.91, 3.81, 63.22 ppm; 3.16 A): 2 out of 10 assignments used, quality = 0.98: QG2 ILE 22 + HB3 SER 29 OK 87 90 100 96 1.9-3.6 6435=42, 6573/3.0=35...(21) QG2 ILE 22 + HB2 SER 29 OK 87 90 100 96 1.9-3.8 6435=42, 6573/3.0=35...(20) QD1 LEU 27 - HB3 SER 29 far 0 87 0 - 5.5-8.5 QD1 LEU 27 - HB2 SER 29 far 0 87 0 - 5.8-9.2 QD2 LEU 27 - HB3 SER 29 far 0 92 0 - 6.4-7.9 QD2 LEU 27 - HB2 SER 29 far 0 92 0 - 6.4-8.2 QD1 LEU 41 - HB2 SER 29 far 0 73 0 - 8.3-13.0 QD1 LEU 41 - HB3 SER 29 far 0 73 0 - 8.7-12.7 QD2 LEU 41 - HB2 SER 29 far 0 85 0 - 9.1-12.1 QD2 LEU 41 - HB3 SER 29 far 0 85 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 6576 from cnoeabs.peaks (0.79, 3.81, 63.22 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 22 + HB2 SER 29 OK 96 97 100 100 1.9-4.9 6437/3.0=57, 6438=36...(22) QD1 ILE 22 + HB3 SER 29 OK 96 97 100 99 2.0-4.9 6437/3.0=57, 6438=36...(20) Violated in 1 structures by 0.03 A. Peak 6577 from cnoeabs.peaks (1.89, 3.81, 63.22 ppm; 4.10 A): 4 out of 8 assignments used, quality = 0.99: HB2 GLU 28 + HB3 SER 29 OK 84 96 90 97 3.6-5.7 3.0/6579=70, 107/3.9=58...(10) HB ILE 22 + HB3 SER 29 OK 70 89 80 99 4.7-6.5 2.1/6575=45, ~6433=37...(16) HB ILE 22 + HB2 SER 29 OK 57 89 65 99 4.0-6.7 2.1/6575=45, ~6433=37...(16) HB2 GLU 28 + HB2 SER 29 OK 37 96 40 97 5.1-7.0 107/3.9=58, ~6579=44...(11) HB3 GLU 28 - HB3 SER 29 far 12 78 15 - 4.2-6.2 HB3 GLU 28 - HB2 SER 29 far 8 78 10 - 5.3-7.2 HB3 LYS 31 - HB2 SER 29 far 0 99 0 - 6.4-9.3 HB3 LYS 31 - HB3 SER 29 far 0 99 0 - 7.0-9.8 Violated in 5 structures by 0.08 A. Peak 6578 from cnoeabs.peaks (2.22, 3.81, 63.22 ppm; 4.51 A): 4 out of 6 assignments used, quality = 0.95: HG2 GLU 28 + HB3 SER 29 OK 69 96 75 97 4.5-6.3 4.0/6579=65, 6567=36...(12) HG2 GLU 28 + HB2 SER 29 OK 51 96 60 90 5.3-7.3 109/3.9=32, 6567/1.8=31...(11) HG3 GLU 28 + HB3 SER 29 OK 49 93 55 96 4.3-6.2 4.0/6579=65, 3.0/6566=34...(12) HG3 GLU 28 + HB2 SER 29 OK 29 93 35 88 5.3-7.6 109/3.9=32, ~6566=25...(11) HB3 PRO 37 - HB2 SER 29 far 0 100 0 - 9.6-13.7 HB VAL 26 - HB3 SER 29 far 0 76 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 6579 from cnoeabs.peaks (4.16, 3.81, 63.22 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 28 + HB3 SER 29 OK 96 100 100 96 3.9-4.2 6544=81, 106/3.9=53...(10) HA GLU 28 - HB2 SER 29 far 0 100 0 - 5.2-5.6 Violated in 20 structures by 0.43 A. Peak 6581 from cnoeabs.peaks (7.41, 4.50, 62.52 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.98: H LYS 32 + HA PRO 30 OK 98 100 100 98 4.0-4.7 6610/2.3=80, 6611/2.3=71...(6) Violated in 19 structures by 0.30 A. Peak 6582 from cnoeabs.peaks (7.41, 2.13, 31.87 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H LYS 32 + HB2 PRO 30 OK 100 100 100 100 3.9-4.5 6611=99, 6610/1.8=95...(9) Violated in 2 structures by 0.01 A. Peak 6583 from cnoeabs.peaks (7.31, 2.13, 31.87 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.90: HZ PHE 40 + HB2 PRO 30 OK 90 95 95 100 3.4-6.4 4815=80, 6593/2.3=79...(11) Violated in 17 structures by 0.54 A. Peak 6584 from cnoeabs.peaks (7.22, 2.13, 31.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 40 + HB2 PRO 30 OK 100 100 100 100 2.6-5.8 2.2/6583=73, 6585/1.8=69...(12) Violated in 6 structures by 0.14 A. Peak 6585 from cnoeabs.peaks (7.21, 1.95, 31.87 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 40 + HB3 PRO 30 OK 78 97 80 100 4.0-7.1 6584/1.8=78, 6594/2.3=74...(15) QD TYR 67 - HB2 ARG 71 far 0 37 0 - 6.9-9.8 Violated in 17 structures by 0.95 A. Peak 6586 from cnoeabs.peaks (7.21, 1.61, 26.76 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.71: QE PHE 40 + HG2 PRO 30 OK 54 90 60 100 4.7-6.5 2.2/6593=75, 6594/1.8=67...(14) QD PHE 107 + HB3 GLN 42 OK 36 36 100 100 2.0-4.7 6774/1.8=69, 4813/3.0=63...(21) QD TYR 102 - HB3 GLN 42 far 0 33 0 - 6.8-10.1 QE PHE 40 - HB3 GLN 42 far 0 36 0 - 8.2-9.9 Violated in 1 structures by 0.00 A. Peak 6587 from cnoeabs.peaks (7.28, 3.77, 50.49 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.97: HZ PHE 40 + HD2 PRO 30 OK 97 97 100 100 3.1-6.1 4815/3.0=70, 6593/2.3=67...(13) Violated in 11 structures by 0.27 A. Peak 6588 from cnoeabs.peaks (8.61, 3.69, 50.49 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: H SER 29 + HD3 PRO 30 OK 100 100 100 100 3.2-4.5 4.8=100 H VAL 18 - HD3 PRO 30 far 0 71 0 - 7.7-10.2 H ILE 34 - HD3 PRO 30 far 0 73 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6589 from cnoeabs.peaks (7.30, 3.69, 50.49 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 40 + HD3 PRO 30 OK 99 99 100 100 2.8-4.6 4676/1.8=89, 6593/2.3=82...(12) Violated in 0 structures by 0.00 A. Peak 6590 from cnoeabs.peaks (8.60, 3.77, 50.49 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: H SER 29 + HD2 PRO 30 OK 99 99 100 100 3.5-4.8 4.8=100 H ILE 34 - HD2 PRO 30 far 0 87 0 - 7.0-9.1 H VAL 18 - HD2 PRO 30 far 0 85 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 6591 from cnoeabs.peaks (7.32, 1.76, 26.76 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.86: HZ2 TRP 20 + HG LEU 117 OK 66 66 100 100 2.7-4.9 4651/2.1=81, 2.5/6592=76...(18) HZ PHE 40 + HG3 PRO 30 OK 60 60 100 100 4.2-5.9 2.2/6594=70, 6583/2.3=56...(12) Violated in 0 structures by 0.00 A. Peak 6592 from cnoeabs.peaks (6.78, 1.76, 26.76 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.66: HH2 TRP 20 + HG LEU 117 OK 66 66 100 100 1.9-4.1 4661/2.1=93, 4658/3.0=69...(20) QE TYR 67 - HG3 ARG 71 far 0 73 0 - 6.7-11.3 QE TYR 67 - HG2 ARG 71 far 0 55 0 - 6.8-10.5 H LEU 27 - HG3 PRO 30 far 0 63 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 6593 from cnoeabs.peaks (7.30, 1.61, 26.76 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.25: HZ PHE 40 + HG2 PRO 30 OK 25 99 25 100 5.5-7.3 4676/2.3=72, 6583/2.3=63...(12) QD PHE 96 - HB3 GLN 42 far 0 22 0 - 7.7-10.7 HD1 TRP 20 - HG LEU 126 far 0 60 0 - 8.2-16.3 Violated in 20 structures by 1.91 A. Peak 6594 from cnoeabs.peaks (7.21, 1.76, 26.76 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 40 + HG3 PRO 30 OK 97 97 100 100 3.3-5.2 6585/2.3=74, 6584/2.3=71...(16) QD TYR 67 - HG2 ARG 71 far 8 51 15 - 6.0-9.3 QD TYR 67 - HG3 ARG 71 far 3 68 5 - 6.1-9.5 Violated in 3 structures by 0.03 A. Peak 6595 from cnoeabs.peaks (0.91, 3.77, 50.49 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.98: QG2 ILE 22 + HD2 PRO 30 OK 97 97 100 100 2.9-5.8 2160/6596=80...(11) QD2 LEU 27 + HD2 PRO 30 OK 28 98 45 64 5.7-7.1 2178/6596=26...(5) QD1 LEU 27 - HD2 PRO 30 poor 15 96 30 51 4.2-8.3 8411/4676=23, ~6598=18...(6) QD1 LEU 41 - HD2 PRO 30 far 0 87 0 - 6.4-10.2 QD2 LEU 41 - HD2 PRO 30 far 0 71 0 - 6.8-9.7 Violated in 3 structures by 0.07 A. Peak 6596 from cnoeabs.peaks (0.80, 3.77, 50.49 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 22 + HD2 PRO 30 OK 100 100 100 100 1.9-3.6 6439/1.8=79...(13) Violated in 0 structures by 0.00 A. Peak 6597 from cnoeabs.peaks (0.17, 3.77, 50.49 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 34 + HD2 PRO 30 OK 99 99 100 100 2.6-4.5 6644=88, 6649/2.3=87...(20) Violated in 0 structures by 0.00 A. Peak 6598 from cnoeabs.peaks (0.92, 3.69, 50.49 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 22 + HD3 PRO 30 OK 100 100 100 100 3.4-6.0 2160/6439=85...(11) QD2 LEU 27 + HD3 PRO 30 OK 56 100 80 70 4.6-7.1 6535/6589=40...(6) QD1 LEU 27 - HD3 PRO 30 poor 17 99 30 59 4.3-7.5 8411/6589=37, ~6595=11...(7) QD1 LEU 41 - HD3 PRO 30 far 9 95 10 - 6.0-9.6 Violated in 6 structures by 0.09 A. Peak 6599 from cnoeabs.peaks (0.81, 3.69, 50.49 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 22 + HD3 PRO 30 OK 99 99 100 100 1.9-4.2 6439=98, 6596/1.8=71...(13) HG13 ILE 22 + HD3 PRO 30 OK 49 60 85 96 3.5-6.3 2.1/6439=72, ~6596=45...(11) Violated in 1 structures by 0.02 A. Peak 6600 from cnoeabs.peaks (0.17, 3.69, 50.49 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 34 + HD3 PRO 30 OK 99 99 100 100 2.8-4.0 6645=99, 6649/2.3=84...(20) Violated in 0 structures by 0.00 A. Peak 6601 from cnoeabs.peaks (0.17, 1.76, 26.76 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 34 + HG3 PRO 30 OK 97 97 100 100 1.9-2.3 6649=89, 2.1/6654=85...(21) QD2 LEU 51 - HG LEU 117 poor 19 63 30 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 6602 from cnoeabs.peaks (0.80, 1.76, 26.76 ppm; 4.68 A): 4 out of 7 assignments used, quality = 1.00: QD1 ILE 22 + HG3 PRO 30 OK 100 100 100 100 2.8-5.6 6439/2.3=91, 6596/2.3=88...(10) QD2 LEU 91 + HG LEU 117 OK 52 58 100 89 3.3-5.7 8369/2.1=28, ~8372=21...(16) HB2 ASN 118 + HG LEU 117 OK 34 49 85 81 3.3-7.4 4.0/600=33, 3.0/8024=27...(9) QD1 LEU 93 + HG LEU 117 OK 26 36 85 83 4.8-6.9 7607/3.6=45...(11) QG1 VAL 115 - HG LEU 117 far 0 35 0 - 7.3-8.3 QD1 LEU 111 - HG LEU 117 far 0 69 0 - 8.7-11.5 QD1 LEU 111 - HG3 PRO 30 far 0 100 0 - 10.0-12.0 Violated in 1 structures by 0.00 A. Peak 6603 from cnoeabs.peaks (0.18, 2.13, 31.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 34 + HB2 PRO 30 OK 100 100 100 100 1.9-4.0 6647=96, 6649/2.3=82...(20) Violated in 0 structures by 0.00 A. Peak 6604 from cnoeabs.peaks (0.17, 1.95, 31.87 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 34 + HB3 PRO 30 OK 97 97 100 100 2.4-4.4 6648=90, 6649/2.3=81...(19) Violated in 0 structures by 0.00 A. Peak 6605 from cnoeabs.peaks (2.93, 1.61, 26.76 ppm; 4.71 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 32 - HG2 PRO 30 far 10 100 10 - 3.9-10.7 HE2 LYS 32 - HG2 PRO 30 far 10 100 10 - 4.8-10.4 HB2 ASN 106 - HB3 GLN 42 far 0 27 0 - 9.0-11.6 HB3 PHE 96 - HB3 GLN 42 far 0 45 0 - 9.9-12.9 Violated in 19 structures by 2.64 A. Peak 6606 from cnoeabs.peaks (0.16, 1.61, 26.76 ppm; 5.28 A): 1 out of 5 assignments used, quality = 0.89: QD1 ILE 34 + HG2 PRO 30 OK 89 89 100 100 2.1-3.6 6601/1.8=89, 2.1/8248=83...(23) QG1 VAL 110 - HB3 GLN 42 poor 15 26 100 59 3.3-6.5 7873/4676=21...(7) QD2 LEU 51 - HB3 GLN 42 far 0 44 0 - 7.1-9.5 QD1 ILE 34 - HB3 GLN 42 far 0 35 0 - 8.5-11.1 QD2 LEU 84 - HB3 GLN 42 far 0 26 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 6607 from cnoeabs.peaks (4.43, 1.61, 26.76 ppm; 4.24 A): 3 out of 3 assignments used, quality = 1.00: HA SER 29 + HG2 PRO 30 OK 100 100 100 100 4.1-4.3 8243=94, 6571/2.3=90...(5) HA LYS 32 + HG2 PRO 30 OK 31 99 35 88 5.3-6.2 ~6610=41, ~6611=38...(10) HA THR 121 + HG LEU 126 OK 24 52 75 61 3.8-8.1 3.0/8081=30, 8079/2.1=17...(7) Violated in 0 structures by 0.00 A. Peak 6608 from cnoeabs.peaks (4.44, 3.77, 50.49 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: HA SER 29 + HD2 PRO 30 OK 98 100 100 98 1.9-2.3 6571/1.8=75, 3.8=70...(6) HA LYS 32 - HD2 PRO 30 far 0 96 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 6609 from cnoeabs.peaks (4.43, 3.69, 50.49 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HA SER 29 + HD3 PRO 30 OK 100 100 100 100 2.0-2.6 6571=100, 6608/1.8=69...(6) HA LYS 32 - HD3 PRO 30 far 0 99 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 6615 from cnoeabs.peaks (1.64, 3.86, 63.00 ppm; 4.32 A): 3 out of 13 assignments used, quality = 1.00: HB3 LYS 32 + HA THR 33 OK 100 100 100 100 4.4-4.7 5528/2.9=73, 6616/3.0=53...(23) HB ILE 34 + HA THR 33 OK 94 97 100 98 4.3-4.8 2594/5535=78...(9) HG2 PRO 30 + HA THR 33 OK 32 76 100 43 4.6-5.8 6606/8184=16...(5) HD3 LYS 32 - HA THR 33 far 10 68 15 - 4.3-8.1 HD2 LYS 32 - HA THR 33 far 7 68 10 - 4.4-8.1 HB3 LYS 32 - HB2 SER 35 far 0 94 0 - 5.8-9.3 HD3 LYS 32 - HB2 SER 35 far 0 60 0 - 5.9-12.3 HB ILE 34 - HB2 SER 35 far 0 89 0 - 6.3-7.2 HD2 LYS 32 - HB2 SER 35 far 0 60 0 - 7.2-12.3 HB3 LEU 41 - HB2 SER 13 far 0 74 0 - 8.1-10.0 HD3 LYS 31 - HA THR 33 far 0 92 0 - 8.3-11.2 HD2 LYS 31 - HA THR 33 far 0 92 0 - 8.7-11.0 HG2 PRO 30 - HB2 SER 35 far 0 67 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 6616 from cnoeabs.peaks (1.63, 3.86, 69.24 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.97: HB3 LYS 32 + HB THR 33 OK 96 99 100 98 3.9-4.4 5528/2579=64...(11) HD3 LYS 32 + HB THR 33 OK 20 81 30 84 5.0-8.2 5.0/6617=37, 3.5/8753=23...(10) HD2 LYS 32 - HB THR 33 far 8 81 10 - 4.9-8.1 HB ILE 34 - HB THR 33 far 0 90 0 - 5.7-6.4 HG2 PRO 30 - HB THR 33 far 0 87 0 - 6.8-8.1 HD3 LYS 31 - HB THR 33 far 0 97 0 - 9.7-12.4 Violated in 11 structures by 0.05 A. Peak 6617 from cnoeabs.peaks (4.42, 3.86, 69.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HA LYS 32 + HB THR 33 OK 98 99 100 99 4.5-4.7 129/2579=79, 3.0/6616=50...(11) Violated in 20 structures by 0.47 A. Peak 6618 from cnoeabs.peaks (1.63, 1.05, 21.50 ppm; 4.40 A): 4 out of 7 assignments used, quality = 1.00: HB3 LYS 32 + QG2 THR 33 OK 96 99 100 98 3.1-4.8 6616/2.1=65, 5528/914=64...(10) HB ILE 34 + QG2 THR 33 OK 87 90 100 97 3.8-4.8 2594/5537=68...(8) HD3 LYS 32 + QG2 THR 33 OK 42 81 70 75 4.3-6.6 ~6616=30, 135/914=20...(8) HD2 LYS 32 + QG2 THR 33 OK 28 81 50 71 3.1-7.7 ~6616=30, 135/914=17...(7) HG2 PRO 30 - QG2 THR 33 far 4 87 5 - 5.8-7.3 HD3 LYS 31 - QG2 THR 33 far 0 97 0 - 8.0-11.6 HD2 LYS 31 - QG2 THR 33 far 0 97 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 6619 from cnoeabs.peaks (4.39, 1.05, 21.50 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.74: HA SER 35 + QG2 THR 33 OK 74 95 100 79 2.8-4.1 6656=71, 6657/2606=21 HA MET 11 - QG2 THR 33 far 0 76 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 6620 from cnoeabs.peaks (8.49, 0.50, 17.36 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: H PHE 40 + QG2 ILE 34 OK 99 99 100 100 4.0-4.3 6736=95, 938/6639=60...(14) H GLU 38 + QG2 ILE 34 OK 72 73 100 98 4.3-4.6 3.6/6673=61, 3.9/6681=40...(10) H LYS 31 - QG2 ILE 34 far 0 100 0 - 6.4-8.3 H SER 13 - QG2 ILE 34 far 0 100 0 - 8.7-9.8 H GLU 28 - QG2 ILE 34 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6621 from cnoeabs.peaks (8.09, 0.50, 17.36 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.94: H GLY 39 + QG2 ILE 34 OK 92 98 100 94 4.6-5.1 1448/6736=79...(4) H THR 33 + QG2 ILE 34 OK 22 93 25 93 5.8-6.8 4.6/918=63, ~8184=37...(7) Violated in 1 structures by 0.00 A. Peak 6622 from cnoeabs.peaks (7.87, 0.50, 17.36 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: H ASP 36 + QG2 ILE 34 OK 100 100 100 100 1.9-3.0 6661=99, 2.9/6625=71...(7) Violated in 0 structures by 0.00 A. Peak 6623 from cnoeabs.peaks (7.20, 0.50, 17.36 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.76: QE PHE 40 + QG2 ILE 34 OK 76 76 100 100 4.3-5.4 2.2/6624=85...(15) QD PHE 107 - QG2 ILE 34 far 0 98 0 - 8.4-9.3 Violated in 19 structures by 0.70 A. Peak 6624 from cnoeabs.peaks (7.12, 0.50, 17.36 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + QG2 ILE 34 OK 100 100 100 100 2.8-4.0 2.5/6639=68, 4671=67...(20) Violated in 15 structures by 0.10 A. Peak 6625 from cnoeabs.peaks (5.09, 0.50, 17.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 36 + QG2 ILE 34 OK 97 97 100 100 3.7-4.2 6665=81, 6692/6640=67...(11) Violated in 0 structures by 0.00 A. Peak 6626 from cnoeabs.peaks (4.35, 0.50, 17.36 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.98: HA PHE 40 + QG2 ILE 34 OK 96 97 100 100 4.7-5.5 3.0/6639=71, 6735=69...(11) HA SER 35 + QG2 ILE 34 OK 52 65 100 80 4.1-4.7 3.6/6661=48, 6657=41...(5) HB THR 17 - QG2 ILE 34 far 0 81 0 - 6.4-8.3 HA MET 11 - QG2 ILE 34 far 0 89 0 - 8.8-12.9 Violated in 11 structures by 0.03 A. Peak 6627 from cnoeabs.peaks (8.27, 3.90, 60.00 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 6628 from cnoeabs.peaks (8.48, 0.18, 12.09 ppm; 4.92 A): 2 out of 5 assignments used, quality = 1.00: H PHE 40 + QD1 ILE 34 OK 100 100 100 100 5.1-6.3 6736/2607=84...(11) H LYS 31 + QD1 ILE 34 OK 89 97 100 92 3.9-6.3 3.9/6603=59, 3.9/6648=56...(4) H GLU 28 - QD1 ILE 34 far 0 95 0 - 6.6-8.0 H GLY 2 - QD1 ILE 34 far 0 100 0 - 8.2-32.9 H SER 13 - QD1 ILE 34 far 0 92 0 - 9.5-11.6 Violated in 10 structures by 0.05 A. Peak 6629 from cnoeabs.peaks (7.29, 0.18, 12.09 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 40 + QD1 ILE 34 OK 100 100 100 100 4.0-5.4 2.2/6630=80...(14) Violated in 15 structures by 0.31 A. Peak 6630 from cnoeabs.peaks (7.20, 0.18, 12.09 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.76: QE PHE 40 + QD1 ILE 34 OK 76 76 100 100 3.1-4.1 2.2/6631=67, 2.2/6629=63...(21) QD PHE 107 - QD1 ILE 34 far 0 98 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6631 from cnoeabs.peaks (7.11, 0.18, 12.09 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 40 + QD1 ILE 34 OK 96 96 100 100 2.8-4.1 4672=85, 2.2/6630=76...(21) Violated in 0 structures by 0.00 A. Peak 6632 from cnoeabs.peaks (7.13, 1.06, 26.43 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 40 + HG13 ILE 34 OK 97 97 100 100 4.5-6.4 4672/2.1=91...(15) Violated in 18 structures by 0.67 A. Peak 6633 from cnoeabs.peaks (7.14, 0.55, 26.43 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 40 + HG12 ILE 34 OK 90 90 100 100 3.7-5.6 4672/2.1=83, 6632/1.8=80...(15) Violated in 9 structures by 0.10 A. Peak 6634 from cnoeabs.peaks (1.20, 0.50, 17.36 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 18 + QG2 ILE 34 OK 100 100 100 100 2.3-4.0 8395=66, 6650/2607=57...(17) HG2 LYS 32 - QG2 ILE 34 far 0 96 0 - 5.7-9.4 HB3 LEU 111 - QG2 ILE 34 far 0 97 0 - 9.7-10.9 Violated in 1 structures by 0.00 A. Peak 6635 from cnoeabs.peaks (1.77, 0.50, 17.36 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 30 + QG2 ILE 34 OK 99 99 100 100 4.1-5.1 6654/2618=52...(21) HB2 PRO 37 + QG2 ILE 34 OK 90 90 100 100 3.3-3.8 2.3/6673=84, 2.3/6636=70...(13) HB2 LYS 32 - QG2 ILE 34 far 9 90 10 - 5.3-8.3 HG2 GLN 42 - QG2 ILE 34 far 0 97 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 6636 from cnoeabs.peaks (2.05, 0.50, 17.36 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 37 + QG2 ILE 34 OK 100 100 100 100 3.2-4.0 2.3/6640=71, 2.3/6641=64...(10) HB3 GLU 38 - QG2 ILE 34 far 0 99 0 - 6.0-7.3 HB3 GLN 16 - QG2 ILE 34 far 0 63 0 - 8.3-10.5 HB2 GLN 16 - QG2 ILE 34 far 0 65 0 - 8.6-10.7 Violated in 5 structures by 0.01 A. Peak 6637 from cnoeabs.peaks (2.20, 0.50, 17.36 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 37 + QG2 ILE 34 OK 100 100 100 100 3.9-4.5 1.8/6636=62, 2.3/6640=60...(11) HB3 PRO 37 + QG2 ILE 34 OK 97 97 100 100 2.0-2.6 2.3/6673=72, 2.3/6636=56...(13) HG3 GLU 28 - QG2 ILE 34 far 0 65 0 - 7.6-12.3 HG2 GLU 28 - QG2 ILE 34 far 0 71 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 6638 from cnoeabs.peaks (2.90, 0.50, 17.36 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 40 + QG2 ILE 34 OK 100 100 100 100 2.7-3.7 1.8/6639=75, 6742=68...(15) HE2 LYS 32 - QG2 ILE 34 far 12 78 15 - 3.0-11.2 HE3 LYS 32 - QG2 ILE 34 far 11 76 15 - 3.0-11.2 HB3 ASN 12 - QG2 ILE 34 far 0 90 0 - 6.5-8.5 Violated in 3 structures by 0.02 A. Peak 6639 from cnoeabs.peaks (3.35, 0.50, 17.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 40 + QG2 ILE 34 OK 100 100 100 100 2.7-3.5 1.8/6638=70, 6740=60...(14) Violated in 1 structures by 0.00 A. Peak 6640 from cnoeabs.peaks (3.43, 0.50, 17.36 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 37 + QG2 ILE 34 OK 100 100 100 100 2.2-3.8 1.8/6641=65, 6687=64...(12) HB2 SER 44 - QG2 ILE 34 far 0 68 0 - 7.5-9.5 Violated in 1 structures by 0.00 A. Peak 6641 from cnoeabs.peaks (4.02, 0.50, 17.36 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.85: HD3 PRO 37 + QG2 ILE 34 OK 85 85 100 100 2.0-4.0 1.8/6640=84, 2.3/6636=73...(12) HA ALA 14 - QG2 ILE 34 far 0 100 0 - 6.4-7.6 HA GLN 16 - QG2 ILE 34 far 0 99 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 6642 from cnoeabs.peaks (4.13, 0.50, 17.36 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.90: HA PRO 37 + QG2 ILE 34 OK 90 90 100 100 1.9-2.1 6673=90, 2.3/6681=37...(17) Violated in 0 structures by 0.00 A. Peak 6643 from cnoeabs.peaks (4.14, 0.18, 12.09 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 37 + QD1 ILE 34 OK 100 100 100 100 3.2-4.1 6674=98, 6673/2607=92...(13) HA GLU 28 - QD1 ILE 34 far 0 93 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 6644 from cnoeabs.peaks (3.78, 0.18, 12.09 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.89: HD2 PRO 30 + QD1 ILE 34 OK 89 89 100 100 2.6-4.5 2.3/6649=80, 1.8/6645=75...(20) HB2 SER 29 - QD1 ILE 34 far 9 57 15 - 5.1-7.9 HB3 SER 35 - QD1 ILE 34 far 0 71 0 - 6.6-8.2 HA GLU 38 - QD1 ILE 34 far 0 71 0 - 6.9-8.0 HA3 GLY 39 - QD1 ILE 34 far 0 71 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 6645 from cnoeabs.peaks (3.69, 0.18, 12.09 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 30 + QD1 ILE 34 OK 100 100 100 100 2.8-4.0 6600=97, 2.3/6649=84...(20) HB2 TRP 20 - QD1 ILE 34 far 0 89 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 6646 from cnoeabs.peaks (2.90, 0.18, 12.09 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 40 + QD1 ILE 34 OK 100 100 100 100 3.2-4.6 6638/2607=86...(16) HE2 LYS 32 - QD1 ILE 34 poor 16 78 20 - 1.9-10.8 HE3 LYS 32 - QD1 ILE 34 poor 15 76 20 - 3.3-10.3 HB3 ASN 12 - QD1 ILE 34 far 0 90 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 6647 from cnoeabs.peaks (2.14, 0.18, 12.09 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 30 + QD1 ILE 34 OK 100 100 100 100 1.9-4.0 6603=100, 2.3/6649=82...(20) HB3 GLU 15 - QD1 ILE 34 lone 3 100 65 4 4.9-7.3 8348/6364=3 Violated in 0 structures by 0.00 A. Peak 6648 from cnoeabs.peaks (1.94, 0.18, 12.09 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: HB3 PRO 30 + QD1 ILE 34 OK 99 99 100 100 2.4-4.4 6604=96, 2.3/6649=86...(19) HB2 LEU 21 - QD1 ILE 34 far 0 92 0 - 7.0-8.2 HB2 GLU 38 - QD1 ILE 34 far 0 100 0 - 7.9-9.3 HB3 MET 11 - QD1 ILE 34 far 0 71 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 6649 from cnoeabs.peaks (1.75, 0.18, 12.09 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.92: HG3 PRO 30 + QD1 ILE 34 OK 92 92 100 100 1.9-2.3 8247/2.1=65, 6601=65...(21) HB2 LYS 31 - QD1 ILE 34 far 0 73 0 - 6.1-9.0 HG2 GLN 42 - QD1 ILE 34 far 0 97 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6650 from cnoeabs.peaks (1.20, 0.18, 12.09 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 18 + QD1 ILE 34 OK 99 99 100 100 2.2-4.1 2.1/6651=83, 8396=76...(14) HG2 LYS 32 - QD1 ILE 34 far 13 87 15 - 4.4-8.8 Violated in 2 structures by 0.01 A. Peak 6651 from cnoeabs.peaks (0.98, 0.18, 12.09 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 18 + QD1 ILE 34 OK 98 99 100 98 1.8-3.4 6364=55, 2.1/6650=54...(14) HB3 LEU 27 - QD1 ILE 34 far 0 63 0 - 6.6-8.5 QD1 LEU 101 - QD1 ILE 34 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6652 from cnoeabs.peaks (0.79, 0.18, 12.09 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 22 + QD1 ILE 34 OK 98 99 100 99 3.2-4.8 6444=82, 8420/6651=55...(10) QD1 LEU 111 - QD1 ILE 34 far 0 100 0 - 7.1-8.4 Violated in 4 structures by 0.06 A. Peak 6653 from cnoeabs.peaks (1.77, 0.55, 26.43 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 30 + HG12 ILE 34 OK 100 100 100 100 2.9-4.7 6654/1.8=84, 8246=70...(20) HB2 PRO 37 - HG12 ILE 34 far 8 81 10 - 5.8-7.5 HB2 LYS 32 - HG12 ILE 34 lone 5 81 70 9 4.0-7.8 8753/6293=5, 2378/8487=4 Violated in 2 structures by 0.01 A. Peak 6654 from cnoeabs.peaks (1.77, 1.06, 26.43 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 30 + HG13 ILE 34 OK 100 100 100 100 2.5-4.1 6653/1.8=67, 6601/2.1=62...(19) HB2 LYS 32 - HG13 ILE 34 poor 16 81 20 - 2.9-7.6 HB2 PRO 37 - HG13 ILE 34 far 0 81 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 6655 from cnoeabs.peaks (3.42, 4.38, 58.91 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.45: HD2 PRO 37 + HA SER 35 OK 45 97 100 47 3.6-5.2 6640/6657=47 Violated in 3 structures by 0.07 A. Peak 6656 from cnoeabs.peaks (1.03, 4.38, 58.91 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: QG2 THR 33 + HA SER 35 OK 60 78 100 77 2.8-4.1 6619=74, 2606/6657=6, 2578/3.0=4 Violated in 0 structures by 0.00 A. Peak 6657 from cnoeabs.peaks (0.49, 4.38, 58.91 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.88: QG2 ILE 34 + HA SER 35 OK 88 98 100 89 4.1-4.7 6622/3.6=58...(5) Violated in 0 structures by 0.00 A. Peak 6659 from cnoeabs.peaks (8.49, 5.10, 50.31 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.98: H PHE 40 + HA ASP 36 OK 94 99 100 95 5.1-6.0 6736/6625=64...(7) H GLU 38 + HA ASP 36 OK 73 73 100 100 3.3-3.9 6705=73, 151/6693=60...(9) H SER 13 - HA ASP 36 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 6660 from cnoeabs.peaks (8.51, 2.84, 40.61 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.98: H GLU 38 + HB2 ASP 36 OK 93 95 100 98 4.1-5.8 6705/3.0=73, 151/4.8=57...(6) H PHE 40 + HB2 ASP 36 OK 68 85 100 81 4.5-6.3 6736/6666=48...(4) Violated in 1 structures by 0.00 A. Peak 6662 from cnoeabs.peaks (2.20, 5.10, 50.31 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 37 + HA ASP 36 OK 100 100 100 100 4.1-4.2 2.3/6693=91, 2.3/6692=91...(8) HB3 PRO 37 + HA ASP 36 OK 96 97 100 100 5.1-5.2 3.0/6693=81, 3.0/6692=80...(7) Violated in 0 structures by 0.00 A. Peak 6663 from cnoeabs.peaks (3.43, 5.10, 50.31 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HA ASP 36 OK 100 100 100 100 2.0-2.8 6692=100, 1.8/6693=81...(7) Violated in 0 structures by 0.00 A. Peak 6664 from cnoeabs.peaks (4.06, 5.10, 50.31 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 37 + HA ASP 36 OK 93 93 100 100 1.9-2.8 6693=93, 1.8/6692=73...(7) Violated in 0 structures by 0.00 A. Peak 6665 from cnoeabs.peaks (0.49, 5.10, 50.31 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA ASP 36 OK 100 100 100 100 3.7-4.2 6625=96, 6640/6692=79...(11) Violated in 0 structures by 0.00 A. Peak 6666 from cnoeabs.peaks (0.49, 2.84, 40.61 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + HB2 ASP 36 OK 99 100 100 99 3.8-4.8 6625/3.0=80, 6640/4.8=67...(7) Violated in 0 structures by 0.00 A. Peak 6667 from cnoeabs.peaks (3.43, 2.84, 40.61 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HB2 ASP 36 OK 100 100 100 100 4.8-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 6668 from cnoeabs.peaks (4.05, 2.84, 40.61 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 37 + HB2 ASP 36 OK 99 99 100 100 4.2-5.1 4.8=100 Violated in 3 structures by 0.01 A. Peak 6669 from cnoeabs.peaks (3.43, 2.55, 40.61 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HB3 ASP 36 OK 100 100 100 100 4.1-5.0 4.8=100 Violated in 17 structures by 0.05 A. Peak 6670 from cnoeabs.peaks (4.06, 2.55, 40.61 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 37 + HB3 ASP 36 OK 93 93 100 100 4.0-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 6671 from cnoeabs.peaks (1.45, 4.14, 65.35 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 14 + HA PRO 37 OK 92 92 100 100 3.9-4.5 6678/2.3=97, 6704/3.6=74...(15) Violated in 0 structures by 0.00 A. Peak 6672 from cnoeabs.peaks (1.20, 4.14, 65.35 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + HA PRO 37 OK 98 98 100 100 2.3-3.6 8392=98, 6677/2.3=77...(17) HG2 LYS 32 - HA PRO 37 far 0 85 0 - 9.0-13.7 HB3 LEU 111 - HA PRO 37 far 0 89 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6673 from cnoeabs.peaks (0.49, 4.14, 65.35 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA PRO 37 OK 100 100 100 100 1.9-2.1 6642=86, 6681/2.3=36...(17) Violated in 0 structures by 0.00 A. Peak 6674 from cnoeabs.peaks (0.17, 4.14, 65.35 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 34 + HA PRO 37 OK 98 98 100 100 3.2-4.1 6643=89, 3.0/6673=89...(13) Violated in 0 structures by 0.00 A. Peak 6675 from cnoeabs.peaks (3.83, 4.14, 65.35 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.95: HA GLU 15 + HA PRO 37 OK 80 81 100 100 4.3-5.3 6676/2.3=73, 6703/2.3=57...(8) HA3 GLY 39 + HA PRO 37 OK 74 78 100 95 5.4-6.0 3.6/1581=75, 2.9/5996=62 HB2 SER 35 - HA PRO 37 far 0 63 0 - 7.5-8.5 HA THR 19 - HA PRO 37 far 0 93 0 - 8.2-9.9 Violated in 1 structures by 0.00 A. Peak 6676 from cnoeabs.peaks (3.84, 1.79, 31.19 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 15 + HB2 PRO 37 OK 99 99 100 100 2.6-3.6 8188=99, 6703/1.8=73...(14) HB2 SER 13 - HB2 PRO 37 far 0 65 0 - 7.1-8.6 HA THR 19 - HB2 PRO 37 far 0 100 0 - 8.2-9.5 HA THR 33 - HB2 PRO 37 far 0 89 0 - 9.1-10.1 HB2 SER 35 - HB2 PRO 37 far 0 95 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6677 from cnoeabs.peaks (1.20, 1.79, 31.19 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 18 + HB2 PRO 37 OK 100 100 100 100 2.0-3.1 8392/2.3=65, 8257/1.8=60...(18) HB3 LEU 111 - HB2 PRO 37 far 0 97 0 - 7.5-8.9 HB3 LEU 24 - HB2 PRO 60 far 0 49 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 6678 from cnoeabs.peaks (1.45, 1.79, 31.19 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 14 + HB2 PRO 37 OK 92 92 100 100 1.9-2.5 6307=82, 6682/2.3=53...(21) HG3 ARG 57 - HB2 PRO 60 far 0 48 0 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 6679 from cnoeabs.peaks (0.49, 1.79, 31.19 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB2 PRO 37 OK 97 97 100 100 3.3-3.8 6673/2.3=96, 6681/1.8=86...(14) Violated in 0 structures by 0.00 A. Peak 6680 from cnoeabs.peaks (1.46, 2.21, 31.19 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 14 + HB3 PRO 37 OK 98 98 100 100 3.2-3.9 6678/1.8=83, 6682/2.3=64...(18) HG3 ARG 57 + HB VAL 26 OK 47 76 65 96 4.7-9.1 ~8220=40, 7039/2.1=33...(15) HG LEU 24 - HB VAL 26 far 0 81 0 - 6.8-7.9 HB3 LEU 45 - HB VAL 49 far 0 48 0 - 7.3-9.1 HB3 LEU 45 - HB VAL 26 far 0 81 0 - 7.5-10.3 HB3 GLU 75 - HB VAL 49 far 0 48 0 - 7.8-11.8 HD2 LYS 65 - HB VAL 49 far 0 43 0 - 8.9-12.9 HD2 LYS 46 - HB VAL 49 far 0 49 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 6681 from cnoeabs.peaks (0.49, 2.21, 31.19 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB3 PRO 37 OK 97 97 100 100 2.0-2.6 6673/2.3=91, 6636/2.3=78...(13) Violated in 0 structures by 0.00 A. Peak 6682 from cnoeabs.peaks (1.45, 2.20, 27.36 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 14 + HG2 PRO 37 OK 92 92 100 100 1.9-2.4 6678/2.3=79, 6685/1.8=67...(19) Violated in 0 structures by 0.00 A. Peak 6683 from cnoeabs.peaks (1.20, 2.20, 27.36 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HG2 PRO 37 OK 100 100 100 100 4.0-5.0 6677/2.3=93, 8257/2.3=74...(16) HB3 LEU 111 - HG2 PRO 37 far 0 97 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 6684 from cnoeabs.peaks (0.49, 2.20, 27.36 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HG2 PRO 37 OK 100 100 100 100 3.9-4.5 6636/1.8=93, 6640/2.3=90...(11) Violated in 0 structures by 0.00 A. Peak 6685 from cnoeabs.peaks (1.46, 2.05, 27.36 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 14 + HG3 PRO 37 OK 98 98 100 100 2.6-3.5 6678/2.3=85, 6682/1.8=83...(16) HG3 ARG 57 - HG3 PRO 60 far 0 82 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 6686 from cnoeabs.peaks (0.49, 2.05, 27.36 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HG3 PRO 37 OK 97 97 100 100 3.2-4.0 6636=97, 6640/2.3=84...(10) Violated in 0 structures by 0.00 A. Peak 6687 from cnoeabs.peaks (0.49, 3.43, 50.16 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HD2 PRO 37 OK 97 97 100 100 2.2-3.8 6640=97, 6641/1.8=80...(12) Violated in 0 structures by 0.00 A. Peak 6689 from cnoeabs.peaks (5.10, 2.05, 27.36 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 36 + HG3 PRO 37 OK 99 99 100 100 4.5-4.6 6693/2.3=95, 6692/2.3=94...(6) Violated in 3 structures by 0.01 A. Peak 6690 from cnoeabs.peaks (3.85, 2.20, 27.36 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 15 + HG2 PRO 37 OK 100 100 100 100 3.2-4.5 8188/2.3=87, 6703/2.3=84...(13) HB2 SER 13 - HG2 PRO 37 far 0 90 0 - 7.1-8.5 HB2 SER 35 - HG2 PRO 37 far 0 100 0 - 8.3-9.1 HA THR 33 - HG2 PRO 37 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6691 from cnoeabs.peaks (5.10, 2.20, 27.36 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 36 + HG2 PRO 37 OK 100 100 100 100 4.1-4.2 6692/2.3=96, 6693/2.3=95...(9) Violated in 0 structures by 0.00 A. Peak 6692 from cnoeabs.peaks (5.10, 3.43, 50.16 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 36 + HD2 PRO 37 OK 99 100 100 99 2.0-2.8 6663=77, 6693/1.8=70...(7) Violated in 0 structures by 0.00 A. Peak 6693 from cnoeabs.peaks (5.10, 4.04, 50.16 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 36 + HD3 PRO 37 OK 98 99 100 99 1.9-2.8 6664=82, 6692/1.8=67...(7) Violated in 0 structures by 0.00 A. Peak 6694 from cnoeabs.peaks (2.55, 4.04, 50.16 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 36 + HD3 PRO 37 OK 100 100 100 100 4.0-5.0 4.8=100 Violated in 3 structures by 0.01 A. Peak 6695 from cnoeabs.peaks (2.84, 4.04, 50.16 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 36 + HD3 PRO 37 OK 100 100 100 100 4.2-5.1 4.8=100 HB3 PHE 107 - HD3 PRO 37 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 6696 from cnoeabs.peaks (0.49, 4.04, 50.16 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HD3 PRO 37 OK 97 97 100 100 2.0-4.0 6640/1.8=91, 6641=83...(12) Violated in 0 structures by 0.00 A. Peak 6697 from cnoeabs.peaks (2.55, 3.43, 50.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 36 + HD2 PRO 37 OK 100 100 100 100 4.1-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 6698 from cnoeabs.peaks (2.86, 3.43, 50.16 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.85: HB2 ASP 36 + HD2 PRO 37 OK 85 85 100 100 4.8-5.1 4.8=100 HB3 ASN 12 - HD2 PRO 37 lone 1 73 70 2 5.0-7.5 HB3 PHE 107 - HD2 PRO 37 far 0 90 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 6699 from cnoeabs.peaks (7.10, 4.14, 65.35 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 40 + HA PRO 37 OK 85 85 100 100 3.1-4.4 2.5/5998=84, 2.5/6000=82...(12) Violated in 0 structures by 0.00 A. Peak 6700 from cnoeabs.peaks (8.77, 2.20, 27.36 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H GLU 15 + HG2 PRO 37 OK 100 100 100 100 3.2-4.0 8666/2.3=82, 6701/1.8=82...(12) Violated in 0 structures by 0.00 A. Peak 6701 from cnoeabs.peaks (8.76, 2.05, 27.36 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: H GLU 15 + HG3 PRO 37 OK 99 99 100 100 2.7-3.6 8666/2.3=79, 6700/1.8=77...(10) Violated in 0 structures by 0.00 A. Peak 6702 from cnoeabs.peaks (8.76, 1.79, 31.19 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: H GLU 15 + HB2 PRO 37 OK 99 99 100 100 3.1-4.1 8666=98, 3.0/8188=86...(13) Violated in 0 structures by 0.00 A. Peak 6703 from cnoeabs.peaks (3.85, 2.21, 31.19 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 15 + HB3 PRO 37 OK 100 100 100 100 2.1-3.1 8188/1.8=80, 6690/2.3=56...(14) HA THR 33 - HB3 PRO 37 far 0 96 0 - 7.4-8.4 HA THR 19 - HB3 PRO 37 far 0 99 0 - 7.6-8.8 HB2 SER 35 - HB3 PRO 37 far 0 99 0 - 8.0-8.7 HB2 SER 13 - HB3 PRO 37 far 0 78 0 - 8.2-10.0 HB THR 33 - HB3 PRO 37 far 0 95 0 - 8.7-10.0 HA LEU 77 - HB VAL 49 far 0 45 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 6706 from cnoeabs.peaks (4.04, 3.76, 61.13 ppm; 4.75 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 14 + HA GLU 38 OK 93 93 100 100 4.3-5.6 2.1/6707=98, ~6704=51...(17) HD3 PRO 37 + HA GLU 38 OK 84 99 85 100 5.3-6.5 151/3.0=76, ~5541=51...(16) HA PHE 107 - HA GLU 38 far 0 60 0 - 7.1-8.4 HA GLN 16 - HA GLU 38 far 0 100 0 - 9.7-11.1 HA SER 112 - HA GLU 38 far 0 76 0 - 9.7-11.5 Violated in 5 structures by 0.01 A. Peak 6707 from cnoeabs.peaks (1.45, 3.76, 61.13 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 14 + HA GLU 38 OK 90 92 100 98 2.3-3.2 6311=51, 6704/3.0=42...(22) HB3 LEU 45 - HA GLU 38 far 0 100 0 - 9.1-10.4 HB3 LEU 101 - HA GLU 38 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 6708 from cnoeabs.peaks (0.91, 3.76, 61.13 ppm; 3.96 A): 3 out of 6 assignments used, quality = 0.96: QD2 LEU 41 + HA GLU 38 OK 78 78 100 99 1.9-5.3 3.1/6005=63...(18) QD1 LEU 41 + HA GLU 38 OK 68 81 85 100 1.9-5.6 3.1/6005=63...(21) HB2 GLN 42 + HA GLU 38 OK 40 99 45 90 4.6-7.6 2827/1593=46...(12) QG2 VAL 115 - HA GLU 38 far 0 95 0 - 6.9-8.6 QD2 LEU 27 - HA GLU 38 far 0 96 0 - 7.1-9.3 QD1 LEU 27 - HA GLU 38 far 0 92 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 6709 from cnoeabs.peaks (0.75, 3.76, 61.13 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 111 + HA GLU 38 OK 79 81 100 99 3.2-6.0 2.1/7900=47, ~7910=40...(17) HG LEU 111 + HA GLU 38 OK 44 100 45 97 5.7-7.4 2.1/7900=46, ~7910=40...(17) Violated in 2 structures by 0.04 A. Peak 6710 from cnoeabs.peaks (1.80, 3.76, 61.13 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.95: HB2 PRO 37 + HA GLU 38 OK 89 89 100 100 3.9-4.2 6678/6707=65, 146/3.0=65...(18) HG LEU 41 + HA GLU 38 OK 60 60 100 100 2.3-5.2 3.0/6005=78, 3.0/6008=58...(15) Violated in 0 structures by 0.00 A. Peak 6711 from cnoeabs.peaks (1.46, 2.24, 37.59 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 14 + HG2 GLU 38 OK 86 98 95 93 2.1-5.0 6707/4.0=33, 6308/3.0=33...(19) QB ALA 14 + HG3 GLU 38 OK 86 98 95 93 2.0-5.1 6707/4.0=33, 6308/3.0=33...(19) HB3 LEU 101 - HG2 GLU 38 far 0 89 0 - 9.3-13.4 HG2 LYS 109 - HG2 GLU 38 far 0 73 0 - 9.6-12.8 HB3 LEU 45 - HG2 GLU 38 far 0 99 0 - 9.6-12.6 Violated in 1 structures by 0.07 A. Peak 6712 from cnoeabs.peaks (0.92, 2.24, 37.59 ppm; 4.39 A): 3 out of 8 assignments used, quality = 0.87: QD1 LEU 41 + HG3 GLU 38 OK 57 97 70 84 3.3-7.3 8264/6711=36...(13) QD1 LEU 41 + HG2 GLU 38 OK 57 97 70 83 2.9-7.6 8264/6711=36...(13) HB2 GLN 42 + HG2 GLU 38 OK 27 100 45 61 4.4-9.3 6774/4800=25...(6) HB2 GLN 42 - HG3 GLU 38 poor 15 100 25 60 4.5-10.4 6774/4800=24...(6) QG2 VAL 115 - HG2 GLU 38 far 0 100 0 - 6.1-10.4 QG2 VAL 115 - HG3 GLU 38 far 0 100 0 - 6.9-9.7 QD2 LEU 27 - HG2 GLU 38 far 0 100 0 - 8.6-11.6 QD2 LEU 27 - HG3 GLU 38 far 0 100 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 6713 from cnoeabs.peaks (0.79, 2.24, 37.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 111 + HG3 GLU 38 OK 98 100 100 99 2.4-5.0 7908=47, 7910/3.0=42...(18) QD1 LEU 111 + HG2 GLU 38 OK 93 100 95 99 2.1-5.7 7908=45, 7910/3.0=42...(18) Violated in 2 structures by 0.05 A. Peak 6714 from cnoeabs.peaks (0.73, 2.24, 37.59 ppm; 4.05 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 111 + HG3 GLU 38 OK 96 100 100 96 2.0-4.9 2.1/6713=39, ~7910=30...(18) QD2 LEU 111 + HG2 GLU 38 OK 92 100 95 96 2.0-5.8 2.1/6713=37, ~7910=30...(18) HG LEU 111 + HG2 GLU 38 OK 35 83 45 94 4.6-8.7 2.1/6713=37, ~7910=29...(18) HG LEU 111 + HG3 GLU 38 OK 23 83 30 94 5.0-7.9 2.1/6713=39, ~7910=29...(18) QD1 LEU 114 - HG2 GLU 38 far 0 99 0 - 5.6-8.3 QD1 LEU 114 - HG3 GLU 38 far 0 99 0 - 6.3-8.0 Violated in 2 structures by 0.03 A. Peak 6715 from cnoeabs.peaks (0.96, 1.94, 29.14 ppm; 4.93 A): 2 out of 12 assignments used, quality = 0.68: QD1 LEU 41 + HB2 GLU 38 OK 50 73 70 98 3.9-7.7 8264/6308=46, ~6005=43...(15) QD1 ILE 63 + HB3 ARG 85 OK 35 90 80 49 4.8-7.7 7507/4.7=24...(5) QD1 ILE 63 - HB2 ARG 85 far 13 90 15 - 6.3-8.2 QD1 LEU 55 - HB3 ARG 85 poor 12 78 40 38 4.9-8.0 7507/4.7=24, 7527/7523=17 QG2 THR 95 - HB2 ARG 85 lone 7 83 100 8 4.9-6.0 7507/4.7=7 QG2 THR 95 - HB3 ARG 85 lone 7 83 100 8 5.5-6.4 7507/4.7=7 QD1 LEU 55 - HB2 ARG 85 far 4 78 5 - 5.8-9.0 QG1 VAL 18 - HB2 GLU 38 far 0 60 0 - 8.0-9.4 HG3 LYS 65 - HB3 ARG 85 far 0 69 0 - 8.0-12.3 HG3 LYS 65 - HB2 ARG 85 far 0 69 0 - 8.7-13.5 HG2 LYS 65 - HB3 ARG 85 far 0 69 0 - 8.9-12.6 HG2 LYS 65 - HB2 ARG 85 far 0 69 0 - 9.0-14.0 Violated in 6 structures by 0.25 A. Peak 6716 from cnoeabs.peaks (4.02, 2.24, 37.59 ppm; 4.77 A): 4 out of 8 assignments used, quality = 0.99: HA ALA 14 + HG3 GLU 38 OK 94 100 95 99 4.3-7.9 2.1/6711=49, ~6308=48...(16) HA ALA 14 + HG2 GLU 38 OK 64 100 65 99 4.1-8.2 2.1/6711=49, ~6308=48...(16) HD3 PRO 37 + HG3 GLU 38 OK 46 83 85 65 3.6-7.2 151/5.0=42, 6706/4.0=23...(4) HD3 PRO 37 + HG2 GLU 38 OK 24 83 45 66 5.0-8.3 151/5.0=42, 6706/4.0=23...(4) HA PHE 107 - HG2 GLU 38 poor 17 89 30 64 5.6-8.6 3.7/4800=38, 5.6/6718=23...(4) HA PHE 107 - HG3 GLU 38 far 0 89 0 - 6.6-9.8 HA LYS 109 - HG2 GLU 38 far 0 60 0 - 9.6-13.0 HA GLN 16 - HG3 GLU 38 far 0 98 0 - 9.9-13.9 Violated in 5 structures by 0.02 A. Peak 6717 from cnoeabs.peaks (7.19, 2.24, 37.59 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 107 + HG2 GLU 38 OK 100 100 100 100 2.0-4.7 4802/3.0=55, 4800=51...(21) QD PHE 107 + HG3 GLU 38 OK 100 100 100 100 2.3-5.3 4802/3.0=55, 4800=49...(20) Violated in 0 structures by 0.00 A. Peak 6718 from cnoeabs.peaks (6.99, 2.24, 37.59 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 107 + HG2 GLU 38 OK 100 100 100 100 2.0-4.6 4787=47, 4782/4.0=44...(23) QE PHE 107 + HG3 GLU 38 OK 100 100 100 100 2.4-4.3 4787=47, 4782/4.0=44...(22) HD22 ASN 108 - HG2 GLU 38 far 0 89 0 - 7.8-13.2 HD22 ASN 108 - HG3 GLU 38 far 0 89 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 6719 from cnoeabs.peaks (6.76, 2.24, 37.59 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.98: HZ PHE 107 + HG2 GLU 38 OK 91 97 95 99 4.0-6.2 6722/4.0=50, 2.2/6718=45...(16) HZ PHE 107 + HG3 GLU 38 OK 81 97 85 99 4.5-6.3 6722/4.0=50, 2.2/6718=45...(15) HE21 GLN 42 - HG2 GLU 38 far 0 100 0 - 6.9-11.1 H VAL 110 - HG2 GLU 38 far 0 73 0 - 7.3-10.4 H VAL 110 - HG3 GLU 38 far 0 73 0 - 7.9-10.7 HE21 GLN 42 - HG3 GLU 38 far 0 100 0 - 8.1-12.2 Violated in 1 structures by 0.02 A. Peak 6720 from cnoeabs.peaks (7.19, 3.76, 61.13 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + HA GLU 38 OK 100 100 100 100 3.5-4.6 2.2/6721=89, 4802/3.0=78...(22) Violated in 0 structures by 0.00 A. Peak 6721 from cnoeabs.peaks (6.98, 3.76, 61.13 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + HA GLU 38 OK 100 100 100 100 2.2-3.2 4782=94, 2.2/6722=55...(28) HD22 ASN 12 - HA GLU 38 far 7 65 10 - 5.4-11.7 HD22 ASN 108 - HA GLU 38 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 6722 from cnoeabs.peaks (6.76, 3.76, 61.13 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.99: HZ PHE 107 + HA GLU 38 OK 99 99 100 100 2.6-4.4 2.2/4782=88...(21) HE21 GLN 42 - HA GLU 38 far 0 100 0 - 7.2-9.8 H VAL 110 - HA GLU 38 far 0 60 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6724 from cnoeabs.peaks (7.19, 1.94, 29.14 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 107 + HB2 GLU 38 OK 100 100 100 100 2.6-5.4 4802=97, 2.2/6725=78...(17) H LYS 65 - HB3 ARG 85 far 3 58 5 - 6.5-9.7 HE ARG 81 - HB2 ARG 85 lone 1 99 50 1 2.9-8.8 HE ARG 81 - HB3 ARG 85 lone 0 99 30 1 3.7-9.6 H LYS 65 - HB2 ARG 85 far 0 58 0 - 7.7-10.6 Violated in 4 structures by 0.03 A. Peak 6725 from cnoeabs.peaks (6.99, 1.94, 29.14 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + HB2 GLU 38 OK 100 100 100 100 3.0-5.2 2.2/4802=84, 4782/3.0=84...(18) HD22 ASN 108 - HB2 GLU 38 far 0 89 0 - 9.5-13.5 Violated in 6 structures by 0.03 A. Peak 6726 from cnoeabs.peaks (6.98, 2.06, 29.14 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + HB3 GLU 38 OK 99 99 100 100 2.1-5.0 4782/3.0=90, 6725/1.8=82...(17) HD22 ASN 12 - HB3 GLU 38 lone 3 78 35 11 4.8-12.1 6316/3304=5, 6286/3.0=3...(4) HD22 ASN 108 - HB3 GLU 38 far 0 99 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 6727 from cnoeabs.peaks (7.20, 2.06, 29.14 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HB3 GLU 38 OK 99 99 100 100 2.5-5.1 4802/1.8=97, 2.2/6726=75...(18) H LYS 65 - HB2 GLU 56 far 0 32 0 - 8.5-10.6 QE PHE 40 - HB3 GLU 38 far 0 73 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6728 from cnoeabs.peaks (7.09, 3.81, 47.07 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.80: H LEU 93 + HA2 GLY 88 OK 56 59 100 96 2.4-5.1 7593=48, 7593/1.8=47...(11) H LEU 93 + HA3 GLY 88 OK 54 57 100 96 2.3-5.1 7593=49, 7593/1.8=46...(11) HE ARG 92 - HA2 GLY 88 poor 19 46 40 - 4.1-9.0 HE ARG 92 - HA3 GLY 88 poor 6 45 45 29 4.2-9.1 5.9/7592=20, 6.9/7591=9 QD PHE 83 - HA3 GLY 88 far 0 35 0 - 7.1-8.4 QD PHE 83 - HA2 GLY 88 far 0 36 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6732 from cnoeabs.peaks (2.25, 3.81, 47.07 ppm; 5.12 A): 3 out of 11 assignments used, quality = 0.86: HB2 CYS 87 + HA2 GLY 88 OK 50 50 100 100 4.4-5.6 431/3.0=83, ~432=68...(10) HB2 CYS 87 + HA3 GLY 88 OK 48 49 100 100 4.3-5.7 431/3.0=83, ~432=68...(10) HG2 GLU 38 + HA3 GLY 39 OK 45 92 50 98 3.5-7.1 ~154=49, ~5549=47...(10) HG3 GLU 38 - HA3 GLY 39 poor 19 93 20 - 4.3-7.1 HG2 GLU 94 - HA3 GLY 88 far 0 46 0 - 6.8-9.9 HG2 GLU 94 - HA2 GLY 88 far 0 48 0 - 6.8-9.5 HG3 GLU 94 - HA2 GLY 88 far 0 50 0 - 6.9-8.4 HG3 GLU 94 - HA3 GLY 88 far 0 49 0 - 7.0-8.9 HB3 LEU 117 - HA2 GLY 88 far 0 39 0 - 9.2-12.4 HB3 LEU 117 - HA3 GLY 88 far 0 38 0 - 9.5-12.3 HG3 GLU 15 - HA3 GLY 39 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 6733 from cnoeabs.peaks (1.63, 3.81, 47.07 ppm; 5.45 A): 2 out of 9 assignments used, quality = 0.96: HB3 GLN 42 + HA3 GLY 39 OK 89 99 90 100 3.8-7.1 6015/1.8=79, ~6013=75...(8) HB3 LEU 41 + HA3 GLY 39 OK 64 68 95 98 6.1-7.7 4.1/1584=69, 4.2/1592=68...(9) HG3 ARG 85 - HA3 GLY 88 poor 12 47 65 39 5.4-8.2 7499/3.6=30, 3090/4.3=12 HG3 ARG 85 - HA2 GLY 88 poor 9 49 45 39 5.0-8.2 7499/3.6=30, 3090/4.3=12 HB ILE 34 - HA3 GLY 39 far 0 89 0 - 8.7-9.8 HD2 LYS 32 - HA3 GLY 39 far 0 83 0 - 9.3-17.4 HB2 LEU 59 - HA2 GLY 88 far 0 57 0 - 9.6-11.5 HB2 LEU 59 - HA3 GLY 88 far 0 55 0 - 9.7-11.3 HD3 LYS 32 - HA3 GLY 39 far 0 83 0 - 10.0-17.9 Violated in 7 structures by 0.07 A. Peak 6734 from cnoeabs.peaks (0.96, 3.81, 47.07 ppm; 5.18 A): 3 out of 9 assignments used, quality = 0.77: QG2 THR 95 + HA2 GLY 88 OK 44 51 100 86 2.9-4.2 7552/3.0=79...(3) QG2 THR 95 + HA3 GLY 88 OK 43 50 100 86 2.7-4.2 7552/3.0=79...(3) QD1 LEU 41 + HA3 GLY 39 OK 26 57 50 92 5.1-7.7 4.3/1584=60, 4.9/1592=55...(8) QD1 LEU 55 - HA2 GLY 88 poor 16 32 50 - 6.1-7.6 QD1 LEU 55 - HA3 GLY 88 poor 14 30 45 - 6.3-7.6 QG1 VAL 18 - HA3 GLY 39 far 0 76 0 - 7.7-9.0 QD1 LEU 101 - HA3 GLY 39 far 0 73 0 - 7.7-9.1 QD1 ILE 63 - HA2 GLY 88 far 0 41 0 - 8.2-10.1 QD1 ILE 63 - HA3 GLY 88 far 0 39 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 6735 from cnoeabs.peaks (0.49, 4.34, 60.39 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA PHE 40 OK 100 100 100 100 4.7-5.5 6639/3.0=82, 6638/3.0=81...(11) Violated in 20 structures by 0.49 A. Peak 6740 from cnoeabs.peaks (0.49, 3.35, 39.72 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB3 PHE 40 OK 97 97 100 100 2.7-3.5 6639=97, 6638/1.8=86...(14) Violated in 0 structures by 0.00 A. Peak 6741 from cnoeabs.peaks (0.18, 3.35, 39.72 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 34 + HB3 PHE 40 OK 100 100 100 100 3.1-4.5 2607/6639=92...(16) Violated in 0 structures by 0.00 A. Peak 6742 from cnoeabs.peaks (0.49, 2.90, 39.72 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HB2 PHE 40 OK 100 100 100 100 2.7-3.7 6638=99, 6639/1.8=89...(15) Violated in 0 structures by 0.00 A. Peak 6743 from cnoeabs.peaks (0.01, 2.90, 39.72 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 110 + HB2 ASP 100 OK 97 99 100 98 2.9-4.5 7698/497=65, 8150/1.8=65...(8) Violated in 0 structures by 0.00 A. Peak 6744 from cnoeabs.peaks (1.21, 7.12, 131.33 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 18 + QD PHE 40 OK 97 97 100 100 2.0-2.8 6351=100, 6350/2.2=92...(24) HG2 LYS 32 - QD PHE 40 far 5 95 5 - 5.8-12.5 HB3 LEU 111 - QD PHE 40 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6745 from cnoeabs.peaks (0.92, 7.12, 131.33 ppm; 4.90 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 27 + QD PHE 40 OK 96 96 100 100 2.5-5.5 6533=95, 6534/2.2=93...(19) QD1 LEU 27 + QD PHE 40 OK 93 93 100 100 3.7-5.8 2.1/6533=80, ~6534=66...(15) QD1 LEU 41 + QD PHE 40 OK 86 86 100 100 2.0-5.1 2.1/6769=89...(18) QD2 LEU 41 + QD PHE 40 OK 61 61 100 100 1.9-4.3 2.1/6765=73, 6769=65...(17) QG2 ILE 22 - QD PHE 40 far 0 95 0 - 6.6-8.5 HB2 GLN 42 - QD PHE 40 far 0 98 0 - 7.1-8.4 QG2 VAL 115 - QD PHE 40 far 0 95 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6746 from cnoeabs.peaks (1.20, 1.98, 41.64 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + HB2 LEU 41 OK 98 98 100 100 3.5-5.5 8401=96, 8267/3.1=85...(23) HB3 LEU 111 - HB2 LEU 41 far 4 89 5 - 5.9-8.3 HB3 LEU 24 - HB2 LEU 55 far 0 43 0 - 8.8-11.1 Violated in 10 structures by 0.18 A. Peak 6747 from cnoeabs.peaks (1.47, 1.98, 41.64 ppm; 4.85 A): 2 out of 11 assignments used, quality = 1.00: QB ALA 14 + HB2 LEU 41 OK 100 100 100 100 4.1-6.2 8264/3.1=67...(13) HB3 LEU 45 + HB2 LEU 41 OK 90 90 100 99 5.2-6.0 ~8269=39, 3.1/2916=37...(23) HG3 ARG 57 - HB2 LEU 55 poor 13 64 20 - 5.8-9.3 HG LEU 91 - HB2 LEU 55 far 2 42 5 - 6.3-10.4 HB3 LEU 58 - HB2 LEU 55 far 0 45 0 - 6.8-8.9 HB3 LEU 101 - HB2 LEU 41 far 0 65 0 - 7.4-10.2 QB ALA 89 - HB2 LEU 55 far 0 37 0 - 8.2-9.7 HD2 LYS 46 - HB2 LEU 41 far 0 99 0 - 8.7-12.4 HD3 LYS 65 - HB2 LEU 55 far 0 42 0 - 9.4-13.9 HB2 LEU 93 - HB2 LEU 55 far 0 64 0 - 9.7-13.9 HB3 LEU 45 - HB2 LEU 55 far 0 53 0 - 10.0-11.7 Violated in 2 structures by 0.03 A. Peak 6748 from cnoeabs.peaks (1.21, 3.64, 57.53 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HA LEU 41 OK 100 100 100 100 3.4-5.3 8391=74, 8266/2806=69...(15) HB3 LEU 111 - HA LEU 41 far 0 100 0 - 8.3-9.9 Violated in 9 structures by 0.18 A. Peak 6749 from cnoeabs.peaks (1.20, 1.66, 41.64 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HB3 LEU 41 OK 100 100 100 100 1.9-5.2 8401/1.8=90, 8266/3.1=85...(20) HB3 LEU 111 + HB3 LEU 41 OK 51 96 65 82 5.6-8.4 7888/6762=37...(8) Violated in 2 structures by 0.02 A. Peak 6750 from cnoeabs.peaks (0.64, 1.66, 41.64 ppm; 4.76 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 45 + HB3 LEU 41 OK 97 97 100 100 2.1-4.3 4780/6763=60...(22) QD1 LEU 21 + HB3 LEU 41 OK 77 85 100 91 3.6-6.1 8261/1.8=38, 6752/3.0=33...(14) QD1 LEU 51 - HB3 LEU 41 far 0 95 0 - 6.6-9.0 QG2 VAL 26 - HB3 LEU 41 far 0 97 0 - 7.3-9.7 QG1 VAL 26 - HB3 LEU 41 far 0 76 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6751 from cnoeabs.peaks (1.20, 1.83, 26.60 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 18 + HG LEU 41 OK 98 98 100 100 1.9-4.1 8267/2.1=95, 8266/2.1=85...(18) HB3 LEU 111 - HG LEU 41 far 0 89 0 - 5.9-8.0 Violated in 0 structures by 0.00 A. Peak 6752 from cnoeabs.peaks (0.64, 1.83, 26.60 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 41 OK 99 100 100 99 1.9-4.8 4780/4774=53, ~8269=43...(20) QD1 LEU 21 + HG LEU 41 OK 77 93 95 87 3.7-6.0 6754/2.1=30, 8261/3.0=25...(14) QD1 LEU 51 - HG LEU 41 far 0 87 0 - 7.1-10.0 QG2 VAL 26 - HG LEU 41 far 0 92 0 - 7.2-9.5 QG1 VAL 26 - HG LEU 41 far 0 63 0 - 9.6-11.9 Violated in 5 structures by 0.04 A. Peak 6753 from cnoeabs.peaks (3.49, 0.89, 24.43 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.97: HA VAL 18 + QD2 LEU 41 OK 96 97 100 100 2.2-3.9 3.2/8266=63, 3.0/8728=46...(24) HB3 SER 44 + QD2 LEU 41 OK 26 99 45 58 3.7-6.0 6027/2806=45, 6831=6...(7) Violated in 3 structures by 0.01 A. Peak 6754 from cnoeabs.peaks (0.66, 0.89, 24.43 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.93: QD1 LEU 45 + QD2 LEU 41 OK 82 96 95 90 1.9-4.9 2.1/8269=35...(20) QD1 LEU 21 + QD2 LEU 41 OK 61 100 75 81 2.4-5.0 6359/6753=22...(21) QD2 LEU 24 - QD2 LEU 41 far 0 99 0 - 8.3-10.8 Violated in 8 structures by 0.31 A. Peak 6755 from cnoeabs.peaks (4.02, 0.89, 24.43 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 14 + QD2 LEU 41 OK 99 100 100 100 2.4-4.0 2.1/8263=85, ~8264=51...(14) HD3 PRO 37 - QD2 LEU 41 poor 17 68 25 - 5.3-8.1 HA GLN 16 - QD2 LEU 41 far 0 92 0 - 6.1-7.7 HA PHE 107 - QD2 LEU 41 far 0 97 0 - 6.7-8.7 HA TYR 102 - QD2 LEU 41 far 0 60 0 - 9.6-12.0 Violated in 2 structures by 0.00 A. Peak 6756 from cnoeabs.peaks (4.33, 0.89, 24.43 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.99: HB THR 17 + QD2 LEU 41 OK 98 100 100 99 1.9-4.1 ~8265=57, 5952/6755=52...(13) HA PHE 40 + QD2 LEU 41 OK 42 99 45 94 4.5-6.8 2741/6769=51, 3.6/947=48...(10) Violated in 0 structures by 0.00 A. Peak 6757 from cnoeabs.peaks (4.33, 0.93, 24.55 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: HB THR 17 + QD1 LEU 41 OK 100 100 100 100 2.1-4.1 2.1/8265=95, 6756/2.1=55...(15) HA PHE 40 + QD1 LEU 41 OK 64 99 70 92 4.7-6.8 3.6/2812=46...(12) HA PHE 40 - QD1 LEU 27 far 7 68 10 - 5.8-7.6 HB THR 17 - QD1 LEU 27 far 0 69 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 6759 from cnoeabs.peaks (6.74, 1.98, 41.64 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 107 + HB2 LEU 41 OK 96 96 100 100 2.0-4.4 4774/3.0=79, 6768/3.1=75...(33) HE21 GLN 42 - HB2 LEU 41 far 12 78 15 - 5.3-9.3 H LEU 27 - HB2 LEU 41 far 0 92 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 6760 from cnoeabs.peaks (6.99, 1.98, 41.64 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 107 + HB2 LEU 41 OK 99 99 100 100 2.4-5.0 2.2/6759=79, 6767/3.1=79...(38) Violated in 1 structures by 0.00 A. Peak 6761 from cnoeabs.peaks (6.77, 3.64, 57.53 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.90: HZ PHE 107 + HA LEU 41 OK 90 90 100 100 4.4-5.7 6758/3.0=75, 6763/3.0=74...(19) HE21 GLN 42 - HA LEU 41 far 15 99 15 - 6.6-9.3 H LEU 27 - HA LEU 41 far 0 95 0 - 8.7-10.1 Violated in 1 structures by 0.02 A. Peak 6762 from cnoeabs.peaks (6.98, 1.66, 41.64 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + HB3 LEU 41 OK 100 100 100 100 2.2-5.4 2.2/6763=82, 6767/3.1=79...(36) HD22 ASN 12 - HB3 LEU 41 far 0 65 0 - 8.2-13.7 Violated in 1 structures by 0.03 A. Peak 6763 from cnoeabs.peaks (6.76, 1.66, 41.64 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 107 + HB3 LEU 41 OK 100 100 100 100 1.8-4.6 4774/3.0=79, 6768/3.1=66...(28) HE21 GLN 42 - HB3 LEU 41 far 5 100 5 - 5.7-8.6 H LEU 27 - HB3 LEU 41 far 0 100 0 - 9.3-12.8 Violated in 1 structures by 0.00 A. Peak 6764 from cnoeabs.peaks (6.76, 1.83, 26.60 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 107 + HG LEU 41 OK 100 100 100 100 2.0-4.4 4774=93, 6768/2.1=77...(23) HE21 GLN 42 - HG LEU 41 far 5 100 5 - 5.2-10.9 H LEU 27 - HG LEU 41 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 6765 from cnoeabs.peaks (7.12, 1.83, 26.60 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + HG LEU 41 OK 100 100 100 100 2.5-5.2 6769/2.1=91, 167/946=73...(14) Violated in 1 structures by 0.00 A. Peak 6766 from cnoeabs.peaks (6.99, 1.83, 26.60 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 107 + HG LEU 41 OK 99 99 100 100 2.9-5.3 6767/2.1=94, 2.2/4774=91...(27) Violated in 2 structures by 0.02 A. Peak 6767 from cnoeabs.peaks (6.99, 0.89, 24.43 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + QD2 LEU 41 OK 100 100 100 100 2.5-4.5 4795=79, 2.2/6768=71...(32) H LEU 101 - QD2 LEU 41 far 0 85 0 - 9.8-12.2 Violated in 2 structures by 0.05 A. Peak 6768 from cnoeabs.peaks (6.75, 0.89, 24.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: HZ PHE 107 + QD2 LEU 41 OK 99 99 100 100 2.0-3.9 4774/2.1=76, 4778=75...(25) HE21 GLN 42 - QD2 LEU 41 far 0 90 0 - 5.5-9.8 H LEU 27 - QD2 LEU 41 far 0 98 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 6769 from cnoeabs.peaks (7.13, 0.89, 24.43 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 40 + QD2 LEU 41 OK 97 98 100 99 1.9-4.3 6351/8266=69...(18) QD PHE 83 - QD2 LEU 41 far 0 92 0 - 8.4-11.2 Violated in 5 structures by 0.01 A. Peak 6771 from cnoeabs.peaks (6.99, 3.21, 60.03 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + HA GLN 42 OK 100 100 100 100 2.0-3.4 4784=100, 2.2/4770=65...(34) H LEU 101 - HA GLN 42 far 0 85 0 - 7.2-8.6 HD22 ASN 108 - HA GLN 42 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 6772 from cnoeabs.peaks (7.21, 3.21, 60.03 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.87: QD PHE 107 + HA GLN 42 OK 87 87 100 100 2.8-4.1 2.2/4784=94, 4813=77...(23) QD TYR 102 - HA GLN 42 far 0 89 0 - 7.0-8.8 QE PHE 40 - HA GLN 42 far 0 93 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 6773 from cnoeabs.peaks (6.98, 0.92, 27.10 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 107 + HB2 GLN 42 OK 98 98 100 100 2.8-5.0 4784/3.0=85, 2.2/6774=77...(30) H LEU 101 - HB2 GLN 42 far 5 99 5 - 6.2-9.9 HD22 ASN 108 - HB2 GLN 42 far 0 100 0 - 8.9-13.7 HD22 ASN 12 - HB2 GLN 42 far 0 81 0 - 9.6-18.2 Violated in 2 structures by 0.01 A. Peak 6774 from cnoeabs.peaks (7.20, 0.92, 27.10 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HB2 GLN 42 OK 99 99 100 100 2.7-5.0 4813/3.0=75, 2.2/6773=73...(27) QD TYR 102 - HB2 GLN 42 far 0 63 0 - 6.4-9.9 QE PHE 40 - HB2 GLN 42 far 0 71 0 - 8.6-9.6 Violated in 2 structures by 0.01 A. Peak 6775 from cnoeabs.peaks (6.98, 1.64, 27.10 ppm; 4.92 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 107 + HB3 GLN 42 OK 100 100 100 100 2.4-5.0 4784/3.0=88, 6773/1.8=80...(31) H LEU 101 + HG LEU 101 OK 38 38 100 100 3.9-4.4 4.9=100 QE PHE 107 + HG LEU 101 OK 38 45 85 100 5.9-6.8 4794/2.1=99, ~4807=72...(19) H LEU 101 - HB3 GLN 42 far 0 93 0 - 6.5-10.3 HD22 ASN 108 - HB3 GLN 42 far 0 97 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 6776 from cnoeabs.peaks (7.20, 1.64, 27.10 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.99: QD PHE 107 + HB3 GLN 42 OK 99 99 100 100 2.0-4.7 6774/1.8=77, 4813/3.0=73...(23) QD PHE 107 + HG LEU 101 OK 39 44 90 100 5.4-6.3 4807/2.1=96, ~4794=69...(18) QE PHE 40 - HG2 PRO 30 poor 19 26 75 - 4.7-6.5 QD TYR 102 - HG LEU 101 poor 18 23 100 82 4.0-5.1 4746/2.1=48, 4.5/503=44...(8) QD TYR 102 - HB3 GLN 42 far 0 63 0 - 6.8-10.1 HE ARG 81 - HG LEU 101 far 0 39 0 - 8.0-14.7 QE PHE 40 - HB3 GLN 42 far 0 71 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 6777 from cnoeabs.peaks (6.98, 1.76, 33.51 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 107 + HG2 GLN 42 OK 100 100 100 100 3.6-5.5 4784/3.9=72, 6779/1.8=64...(25) H LEU 101 - HG2 GLN 42 far 14 93 15 - 5.9-8.8 QE PHE 107 - HB3 LYS 46 far 0 71 0 - 6.8-9.3 HD22 ASN 108 - HG2 GLN 42 far 0 97 0 - 7.3-13.3 H LEU 101 - HB3 LYS 46 far 0 62 0 - 7.8-10.1 Violated in 4 structures by 0.06 A. Peak 6778 from cnoeabs.peaks (7.20, 1.76, 33.51 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 107 + HG2 GLN 42 OK 99 99 100 100 2.0-4.7 6780/1.8=79, 2.2/6777=67...(19) QD TYR 102 + HB3 LYS 46 OK 38 38 100 100 4.1-5.2 2.2/4822=73, 4743=58...(24) QD PHE 107 - HB3 LYS 46 far 0 69 0 - 6.8-9.5 QD TYR 102 - HG2 GLN 42 far 0 63 0 - 7.5-9.6 QE PHE 40 - HB3 LYS 46 far 0 43 0 - 8.6-11.0 QE PHE 40 - HG2 GLN 42 far 0 71 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 6779 from cnoeabs.peaks (6.98, 1.69, 33.51 ppm; 4.69 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 107 + HG3 GLN 42 OK 98 98 100 100 2.6-4.8 2.2/6780=79, 6777/1.8=76...(26) H LEU 101 + HG3 GLN 42 OK 25 99 40 64 5.8-9.1 4.7/6801=36, 4.7/6801=16...(6) HD22 ASN 108 - HG3 GLN 42 far 0 100 0 - 8.7-14.4 Violated in 3 structures by 0.01 A. Peak 6780 from cnoeabs.peaks (7.20, 1.69, 33.51 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HG3 GLN 42 OK 99 99 100 100 2.1-4.4 6774/3.0=57, 6778/1.8=56...(21) QD TYR 102 - HG3 GLN 42 far 0 63 0 - 6.4-9.2 QE PHE 40 - HG3 GLN 42 far 0 71 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 6785 from cnoeabs.peaks (1.33, 3.21, 60.03 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 43 + HA GLN 42 OK 100 100 100 100 5.0-5.0 959/3.6=92, 6817/3.0=81...(18) HG3 LYS 46 + HA GLN 42 OK 32 100 70 45 4.6-7.2 6793/5.5=19, 2.9/2844=18 HG2 LYS 46 - HA GLN 42 far 5 100 5 - 6.3-8.0 QG2 THR 17 - HA GLN 42 far 0 100 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 6786 from cnoeabs.peaks (0.64, 3.21, 60.03 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HA GLN 42 OK 100 100 100 100 2.0-4.3 3.1/6032=89...(15) QD1 LEU 51 + HA GLN 42 OK 45 83 80 68 5.0-6.5 2890/6032=32...(6) QD1 LEU 21 - HA GLN 42 far 5 96 5 - 6.0-7.4 QG2 VAL 26 - HA GLN 42 far 0 89 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6787 from cnoeabs.peaks (0.98, 3.21, 60.03 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + HA GLN 42 OK 100 100 100 100 1.9-3.5 4794/4784=58, 7703=57...(21) QG1 VAL 18 - HA GLN 42 far 0 100 0 - 7.8-9.6 HB3 LEU 27 - HA GLN 42 far 0 73 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 6788 from cnoeabs.peaks (1.97, 3.21, 60.03 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 45 + HA GLN 42 OK 100 100 100 100 3.7-6.0 3.0/6032=97, 2.1/6848=78...(13) HB2 LEU 41 + HA GLN 42 OK 92 92 100 100 3.8-4.9 6760/4784=61...(28) HB2 GLU 38 - HA GLN 42 far 0 68 0 - 6.8-9.2 HG LEU 114 - HA GLN 42 far 0 96 0 - 7.0-8.5 HB3 GLN 103 - HA GLN 42 far 0 92 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6799 from cnoeabs.peaks (3.88, 1.69, 33.51 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.67: HA3 GLY 104 + HG3 GLN 42 OK 67 68 100 98 4.4-6.0 6796/3.5=62, 6798/3.5=56...(6) Violated in 5 structures by 0.07 A. Peak 6800 from cnoeabs.peaks (0.99, 1.76, 33.51 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + HG2 GLN 42 OK 99 100 100 99 2.8-5.1 6787/3.9=53, 7723/3.5=50...(14) QD1 LEU 101 + HB3 LYS 46 OK 71 71 100 100 2.9-5.6 6859/3.0=72, 6868/1.8=52...(21) QG1 VAL 18 - HG2 GLN 42 far 0 100 0 - 9.2-11.5 Violated in 1 structures by 0.00 A. Peak 6801 from cnoeabs.peaks (1.01, 1.69, 33.51 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.88: QD1 LEU 101 + HG3 GLN 42 OK 81 83 100 97 1.9-4.4 6789/3.5=43, 6792/3.5=43...(14) QD2 LEU 101 + HG3 GLN 42 OK 36 68 70 76 4.1-7.0 ~6800=29, 2.1/2854=24...(8) QG1 VAL 18 - HG3 GLN 42 far 0 81 0 - 8.5-11.2 Violated in 3 structures by 0.02 A. Peak 6803 from cnoeabs.peaks (1.53, 3.92, 54.55 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 46 + HA ALA 43 OK 100 100 100 100 3.1-4.3 6867=96, 1.8/6866=72...(19) Violated in 0 structures by 0.00 A. Peak 6804 from cnoeabs.peaks (1.75, 3.92, 54.55 ppm; 4.15 A): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 46 + HA ALA 43 OK 100 100 100 100 2.5-4.4 1.8/6805=77, 6865=74...(20) HB2 LEU 45 + HA ALA 43 OK 35 100 40 88 5.4-6.3 4.3/6862=46, 4.0/6035=41...(8) HG2 GLN 42 + HA ALA 43 OK 32 99 35 94 4.2-6.6 ~177=30, ~180=30...(10) Violated in 1 structures by 0.00 A. Peak 6805 from cnoeabs.peaks (2.00, 3.92, 54.55 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 46 + HA ALA 43 OK 100 100 100 100 2.5-4.0 6864=84, 1.8/6865=58...(21) HG LEU 45 - HA ALA 43 far 0 60 0 - 6.4-8.4 HB2 LEU 41 - HA ALA 43 far 0 87 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 6806 from cnoeabs.peaks (0.92, 1.34, 17.95 ppm; 4.36 A): 4 out of 7 assignments used, quality = 1.00: HB2 GLN 42 + QB ALA 43 OK 100 100 100 100 3.6-5.4 177/959=78, 2827/6817=58...(18) QD1 LEU 41 + QB ALA 43 OK 34 89 45 86 5.3-7.1 4.9/6817=43, 4.3/6816=24...(12) QD2 LEU 41 + QB ALA 43 OK 27 68 45 87 5.0-7.0 4.9/6817=43...(11) QD1 LEU 27 + QB ALA 43 OK 23 97 40 61 5.3-6.6 6827/6811=31...(5) QD2 LEU 27 - QB ALA 43 poor 19 99 30 65 5.5-6.9 6533/6813=40...(5) QG2 VAL 49 - QB ALA 43 far 0 100 0 - 8.2-10.3 QG2 ILE 22 - QB ALA 43 far 0 98 0 - 9.6-11.6 Violated in 4 structures by 0.01 A. Peak 6807 from cnoeabs.peaks (1.75, 1.34, 17.95 ppm; 4.53 A): 3 out of 4 assignments used, quality = 1.00: HB3 LYS 46 + QB ALA 43 OK 99 99 100 100 4.1-5.5 6865/2.1=64, ~6805=59...(20) HG2 GLN 42 + QB ALA 43 OK 56 93 60 99 4.4-6.3 2843/6817=50, ~177=38...(13) HB2 LEU 45 + QB ALA 43 OK 52 99 55 97 5.8-6.3 4.0/6815=51, 4.3/6814=45...(14) HG3 PRO 30 - QB ALA 43 far 0 87 0 - 8.2-9.8 Violated in 1 structures by 0.00 A. Peak 6808 from cnoeabs.peaks (1.98, 1.34, 17.95 ppm; 4.70 A): 3 out of 3 assignments used, quality = 0.98: HB2 LYS 46 + QB ALA 43 OK 93 93 100 100 3.9-5.2 6864/2.1=76...(20) HG LEU 45 + QB ALA 43 OK 56 96 65 90 5.7-7.7 2898/6815=50...(12) HB2 LEU 41 + QB ALA 43 OK 44 100 45 97 6.0-6.6 4.2/6817=58, ~1595=36...(16) Violated in 2 structures by 0.00 A. Peak 6809 from cnoeabs.peaks (3.62, 1.34, 17.95 ppm; 4.81 A): 3 out of 4 assignments used, quality = 0.99: HA LEU 41 + QB ALA 43 OK 83 83 100 100 4.7-5.4 3.6/6817=68, 1603/185=65...(18) HA2 GLY 39 + QB ALA 43 OK 81 85 100 95 4.1-4.7 1598/959=62...(7) HA LYS 46 + QB ALA 43 OK 56 93 60 100 5.9-6.8 2.9/6814=64, ~6862=51...(15) HA LEU 111 - QB ALA 43 far 0 90 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6810 from cnoeabs.peaks (3.64, 3.92, 54.55 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 46 + HA ALA 43 OK 100 100 100 100 4.7-5.8 2.9/6862=83, 3.0/6805=83...(23) HA LEU 41 + HA ALA 43 OK 70 100 70 100 6.3-7.0 1603/3.6=78, 1595/3.0=76...(10) Violated in 8 structures by 0.06 A. Peak 6811 from cnoeabs.peaks (4.07, 1.34, 17.95 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA SER 44 + QB ALA 43 OK 100 100 100 100 3.7-3.9 6826=97, 2.9/185=82...(12) HA TYR 102 - QB ALA 43 far 0 81 0 - 7.3-8.5 HD3 PRO 37 - QB ALA 43 far 0 73 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6812 from cnoeabs.peaks (6.89, 3.92, 54.55 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: H LYS 46 + HA ALA 43 OK 97 97 100 100 3.3-3.9 6862=97, 6814/2.1=65...(15) QE TYR 102 - HA ALA 43 far 0 89 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 6813 from cnoeabs.peaks (7.12, 1.34, 17.95 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.91: QD PHE 40 + QB ALA 43 OK 91 100 100 91 3.4-5.1 2741/6020=77...(9) Violated in 2 structures by 0.03 A. Peak 6814 from cnoeabs.peaks (6.89, 1.34, 17.95 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LYS 46 + QB ALA 43 OK 100 100 100 100 4.4-4.8 6862/2.1=91...(12) QE TYR 102 - QB ALA 43 far 0 76 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 6815 from cnoeabs.peaks (7.79, 1.34, 17.95 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + QB ALA 43 OK 100 100 100 100 4.2-4.7 6838=89, 1453/185=83...(14) H GLY 48 - QB ALA 43 far 0 87 0 - 7.4-9.4 Violated in 1 structures by 0.00 A. Peak 6816 from cnoeabs.peaks (8.52, 1.34, 17.95 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.89: H LEU 41 + QB ALA 43 OK 73 73 100 99 4.2-5.1 3.6/6020=76, 4.6/6817=53...(12) H PHE 40 + QB ALA 43 OK 59 60 100 99 4.2-5.1 3.0/6020=85...(8) H GLU 38 - QB ALA 43 far 0 100 0 - 7.4-8.3 H GLU 28 - QB ALA 43 far 0 85 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 6817 from cnoeabs.peaks (8.05, 1.34, 17.95 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: H GLN 42 + QB ALA 43 OK 100 100 100 100 4.2-4.6 6784=86, 175/959=80...(18) Violated in 20 structures by 0.22 A. Peak 6819 from cnoeabs.peaks (6.90, 4.07, 60.94 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: H LYS 46 + HA SER 44 OK 100 100 100 100 3.7-4.7 1454/3.6=86, 6818/2.9=66...(10) QE TYR 102 - HA SER 44 far 0 60 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 6826 from cnoeabs.peaks (1.32, 4.07, 60.94 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 43 + HA SER 44 OK 96 97 100 100 3.7-3.9 6811=93, 185/2.9=78...(12) HG2 LYS 46 - HA SER 44 far 0 99 0 - 5.9-8.0 HG3 LYS 46 - HA SER 44 far 0 99 0 - 7.1-8.3 QG2 THR 17 - HA SER 44 far 0 99 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 6827 from cnoeabs.peaks (0.92, 4.07, 60.94 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 27 + HA SER 44 OK 78 97 100 81 3.6-4.7 6829/3.0=27, 6831/3.0=24...(11) QD2 LEU 27 + HA SER 44 OK 55 99 70 80 4.0-6.1 6829/3.0=28, 6831/3.0=26...(11) QD1 LEU 41 - HA SER 44 far 0 89 0 - 5.9-8.7 QD2 LEU 41 - HA SER 44 far 0 68 0 - 6.2-7.8 QG2 VAL 49 - HA SER 44 far 0 100 0 - 6.3-8.8 HB2 GLN 42 - HA SER 44 far 0 100 0 - 7.2-8.4 QG2 ILE 22 - HA SER 44 far 0 98 0 - 9.6-12.0 Violated in 10 structures by 0.11 A. Peak 6828 from cnoeabs.peaks (0.56, 4.07, 60.94 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 45 + HA SER 44 OK 84 99 90 95 4.4-6.7 969/3.6=48, 195/6819=44...(9) QG1 VAL 50 + HA SER 44 OK 82 100 100 82 3.9-5.9 969/3.6=33, 6830/3.0=30...(6) Violated in 0 structures by 0.00 A. Peak 6829 from cnoeabs.peaks (0.92, 3.46, 62.81 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.94: QD2 LEU 27 + HB2 SER 44 OK 77 100 100 77 2.1-4.4 6532=31, 6827/3.0=22...(10) QD1 LEU 27 + HB2 SER 44 OK 74 100 100 74 1.9-3.3 6827/3.0=31, 2.1/6532=24...(10) QD1 LEU 41 - HB2 SER 44 poor 14 97 30 48 3.6-7.7 4.1/6025=38, ~6753=10...(4) QG2 VAL 49 - HB2 SER 44 far 0 100 0 - 7.3-9.1 HB2 GLN 42 - HB2 SER 44 far 0 100 0 - 7.4-8.7 QG2 ILE 22 - HB2 SER 44 far 0 100 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 6830 from cnoeabs.peaks (0.55, 3.46, 62.81 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 45 + HB2 SER 44 OK 74 100 100 74 2.2-5.9 4.7/188=53, 6828/3.0=27...(4) QG1 VAL 50 + HB2 SER 44 OK 57 90 100 63 2.6-5.0 6828/3.0=27, 969/188=26...(4) HG12 ILE 34 - HB2 SER 44 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 6831 from cnoeabs.peaks (0.92, 3.50, 62.81 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.92: QD2 LEU 27 + HB3 SER 44 OK 73 99 100 74 2.6-4.2 6532/1.8=26, 6827/3.0=22...(10) QD1 LEU 27 + HB3 SER 44 OK 69 97 100 71 2.2-3.9 6827/3.0=31, ~6532=17...(9) QD2 LEU 41 - HB3 SER 44 poor 16 68 45 53 3.7-6.0 4.1/6027=39, 6753=14...(4) QD1 LEU 41 - HB3 SER 44 poor 14 89 30 53 3.4-7.0 4.1/6027=39, 2.1/6753=15...(5) HB2 GLN 42 - HB3 SER 44 far 0 100 0 - 6.4-7.9 QG2 ILE 22 - HB3 SER 44 far 0 98 0 - 8.1-10.3 QG2 VAL 49 - HB3 SER 44 far 0 100 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 6832 from cnoeabs.peaks (0.55, 3.50, 62.81 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.90: QD2 LEU 45 + HB3 SER 44 OK 75 100 95 80 3.6-6.7 4.7/189=61, 6828/3.0=31...(5) QG1 VAL 50 + HB3 SER 44 OK 60 90 100 66 3.4-5.6 6828/3.0=30, 969/189=29...(5) HG12 ILE 34 - HB3 SER 44 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 6833 from cnoeabs.peaks (3.28, 3.50, 62.81 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HB3 SER 44 far 0 89 0 - 9.9-12.3 Violated in 20 structures by 5.99 A. Peak 6834 from cnoeabs.peaks (3.29, 3.46, 62.81 ppm; 4.89 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HB2 SER 44 far 0 63 0 - 8.5-11.2 Violated in 20 structures by 5.00 A. Peak 6835 from cnoeabs.peaks (3.63, 4.07, 60.94 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 41 + HA SER 44 OK 92 93 100 99 5.2-6.0 1603/2.9=74, 6027/3.0=64...(9) HA LYS 46 - HA SER 44 far 0 99 0 - 6.3-7.0 HA2 GLY 39 - HA SER 44 far 0 71 0 - 8.9-9.6 Violated in 20 structures by 0.79 A. Peak 6836 from cnoeabs.peaks (3.27, 4.07, 60.94 ppm; 4.83 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HA SER 44 far 0 99 0 - 8.7-11.0 Violated in 20 structures by 4.66 A. Peak 6839 from cnoeabs.peaks (0.99, 1.75, 43.18 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 101 + HB2 LEU 45 OK 99 99 100 100 1.9-2.7 6840/1.8=79...(27) QG1 VAL 18 - HB2 LEU 45 far 0 98 0 - 8.1-9.9 HB3 LEU 27 - HB2 LEU 45 far 0 95 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 6840 from cnoeabs.peaks (0.99, 1.45, 43.18 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 101 + HB3 LEU 45 OK 99 99 100 100 2.0-3.7 6839/1.8=72, 4675=47...(28) HB3 LEU 27 - HB3 LEU 45 far 0 95 0 - 8.1-11.6 QG1 VAL 18 - HB3 LEU 45 far 0 98 0 - 8.6-10.6 QG2 THR 95 - HB3 LEU 45 far 0 85 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6841 from cnoeabs.peaks (0.14, 1.97, 25.89 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 51 + HG LEU 45 OK 87 90 100 96 2.0-4.9 6933=38, 6842/2.1=35...(16) QG1 VAL 110 + HG LEU 45 OK 87 100 100 87 4.0-5.2 7876/2.1=39, 7877=31...(10) QD2 LEU 84 - HG LEU 45 far 0 100 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 6842 from cnoeabs.peaks (0.16, 0.55, 21.35 ppm; 3.36 A): 3 out of 8 assignments used, quality = 0.96: QD2 LEU 51 + QD2 LEU 45 OK 85 100 100 85 1.7-3.4 3101/2.1=26, 2.1/8630=24...(15) QD2 LEU 51 + QG1 VAL 50 OK 51 78 100 66 2.8-4.5 1003/4.3=30, 2.1/8630=22...(9) QG1 VAL 110 + QD2 LEU 45 OK 48 83 100 58 2.1-4.4 7876/2.1=21...(8) QD2 LEU 84 - QD2 LEU 45 far 0 83 0 - 5.0-7.2 QG1 VAL 110 - QG1 VAL 50 far 0 58 0 - 5.3-7.1 QD1 ILE 34 - QD2 LEU 45 far 0 78 0 - 7.5-9.9 QD2 LEU 84 - QG1 VAL 50 far 0 58 0 - 7.9-9.2 QD1 ILE 34 - QG1 VAL 50 far 0 54 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 6845 from cnoeabs.peaks (1.64, 0.55, 21.35 ppm; 3.57 A): 4 out of 10 assignments used, quality = 0.99: HG LEU 51 + QD2 LEU 45 OK 92 99 100 93 1.9-3.9 2.1/6842=33, 8630=33...(16) HG LEU 27 + QG1 VAL 50 OK 70 72 100 97 4.0-4.8 6560=50, 2.1/6531=42...(12) HG LEU 51 + QG1 VAL 50 OK 56 76 100 74 3.2-4.7 1002/4.3=36, 8630=29...(8) HB3 LEU 41 + QD2 LEU 45 OK 22 92 25 94 3.5-6.1 1.8/2909=25, ~8269=24...(19) HG LEU 101 - QD2 LEU 45 far 8 78 10 - 4.8-6.3 HG LEU 27 - QD2 LEU 45 far 5 97 5 - 4.7-7.5 HB3 GLN 42 - QD2 LEU 45 far 0 100 0 - 5.8-7.5 HB3 LEU 41 - QG1 VAL 50 far 0 66 0 - 6.0-8.8 HG LEU 101 - QG1 VAL 50 far 0 54 0 - 7.3-9.0 HB3 GLN 42 - QG1 VAL 50 far 0 77 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 6847 from cnoeabs.peaks (3.56, 0.55, 21.35 ppm; 4.33 A): 3 out of 7 assignments used, quality = 0.97: HA LEU 51 + QD2 LEU 45 OK 88 100 100 88 2.6-4.7 8426=37, 3072/6842=34...(10) HA LEU 51 + QG1 VAL 50 OK 73 77 100 95 3.1-3.7 8426=47, ~221=41...(13) HA2 GLY 48 + QD2 LEU 45 OK 22 68 55 58 4.4-7.0 3.0/2905=16, ~2891=13...(8) HA2 GLY 48 - QG1 VAL 50 poor 12 46 25 - 4.1-7.1 HB2 ASP 47 - QG1 VAL 50 far 7 66 10 - 5.6-7.9 HB2 ASP 47 - QD2 LEU 45 far 0 92 0 - 6.4-8.6 HA ASN 118 - QD2 LEU 45 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6848 from cnoeabs.peaks (3.21, 0.65, 25.76 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 42 + QD1 LEU 45 OK 100 100 100 100 2.0-4.3 6032/3.1=96...(15) HB3 PHE 83 - QD1 LEU 45 far 5 100 5 - 6.1-8.3 HB3 TRP 20 - QD1 LEU 45 far 0 97 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 6849 from cnoeabs.peaks (6.99, 0.65, 25.76 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + QD1 LEU 45 OK 100 100 100 100 1.9-3.6 4797=100, 2.2/4780=74...(22) H LEU 101 - QD1 LEU 45 far 0 87 0 - 7.0-8.9 HD22 ASN 108 - QD1 LEU 45 far 0 92 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 6853 from cnoeabs.peaks (7.22, 3.64, 60.95 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HA LYS 46 OK 100 100 100 100 2.7-4.0 4743/3.0=73...(18) QE PHE 96 - HA LYS 46 poor 15 76 20 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 6854 from cnoeabs.peaks (7.77, 3.64, 60.95 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H GLY 48 + HA LYS 46 OK 97 100 100 97 3.9-5.1 207/3.6=71, 190/2.9=32...(14) H LEU 45 + HA LYS 46 OK 90 90 100 99 4.5-5.1 1454/2.9=80...(13) Violated in 0 structures by 0.00 A. Peak 6855 from cnoeabs.peaks (7.79, 2.00, 33.20 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + HB2 LYS 46 OK 100 100 100 100 4.0-5.3 1454/2929=89...(14) H GLY 48 + HB2 LYS 46 OK 78 87 95 94 4.4-6.9 207/199=65, 190/2929=36...(10) Violated in 0 structures by 0.00 A. Peak 6856 from cnoeabs.peaks (7.79, 1.75, 33.20 ppm; 4.69 A): 2 out of 5 assignments used, quality = 1.00: H LEU 45 + HB3 LYS 46 OK 99 99 100 100 3.8-5.4 1454/2939=82, 966=44...(15) H GLY 48 + HB3 LYS 46 OK 67 73 100 91 4.5-6.1 4.4/200=62, 190/2939=33...(9) H LEU 45 - HG2 GLN 42 far 10 69 15 - 6.0-7.3 H GLY 48 - HG2 GLN 42 far 0 45 0 - 9.3-11.6 HD21 ASN 106 - HG2 GLN 42 far 0 57 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 6857 from cnoeabs.peaks (7.22, 1.33, 24.73 ppm; 4.07 A): 2 out of 6 assignments used, quality = 1.00: QD TYR 102 + HG2 LYS 46 OK 99 99 100 100 2.0-3.7 4743/2.9=56, 4825/2.9=49...(23) QD TYR 102 + HG3 LYS 46 OK 99 99 100 100 2.0-3.6 4743/2.9=56, 4825/2.9=49...(23) QD PHE 107 - HG3 LYS 46 far 0 60 0 - 6.9-9.0 QE PHE 96 - HG3 LYS 46 far 0 63 0 - 7.9-8.8 QE PHE 96 - HG2 LYS 46 far 0 63 0 - 8.0-9.8 QD PHE 107 - HG2 LYS 46 far 0 60 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 6859 from cnoeabs.peaks (0.99, 3.64, 60.95 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 101 + HA LYS 46 OK 100 100 100 100 2.0-3.5 7702=97, 2.1/6860=61...(19) Violated in 0 structures by 0.00 A. Peak 6860 from cnoeabs.peaks (1.59, 3.64, 60.95 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.73: HG LEU 101 + HA LYS 46 OK 73 73 100 99 2.1-3.9 2.1/6859=75, 8446=43...(18) Violated in 1 structures by 0.00 A. Peak 6861 from cnoeabs.peaks (4.04, 3.64, 60.95 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 102 + HA LYS 46 OK 100 100 100 100 2.4-3.3 7746=92, 4608/6853=55...(14) HA SER 44 - HA LYS 46 far 0 76 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 6864 from cnoeabs.peaks (3.93, 2.00, 33.20 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 43 + HB2 LYS 46 OK 100 100 100 100 2.5-4.0 6805=100, 6865/1.8=64...(22) HA3 GLY 2 - HB2 MET 11 far 0 70 0 - 8.4-28.6 HA2 GLY 2 - HB2 MET 11 far 0 70 0 - 9.8-27.9 Violated in 0 structures by 0.00 A. Peak 6865 from cnoeabs.peaks (3.92, 1.75, 33.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 43 + HB3 LYS 46 OK 100 100 100 100 2.5-4.4 6805/1.8=81, 6804=60...(20) HA ALA 43 + HG2 GLN 42 OK 24 71 35 95 4.2-6.6 ~177=33, ~180=32...(10) Violated in 0 structures by 0.00 A. Peak 6866 from cnoeabs.peaks (3.92, 1.46, 29.42 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 43 + HD2 LYS 46 OK 100 100 100 100 2.8-5.6 6803/1.8=84, 6805/3.5=69...(19) Violated in 9 structures by 0.21 A. Peak 6867 from cnoeabs.peaks (3.92, 1.53, 29.42 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 43 + HD3 LYS 46 OK 99 99 100 100 3.1-4.3 6803=99, 6866/1.8=73...(19) Violated in 0 structures by 0.00 A. Peak 6868 from cnoeabs.peaks (1.00, 2.00, 33.20 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 101 + HB2 LYS 46 OK 94 95 100 100 2.8-5.5 7702/3.0=84...(21) Violated in 1 structures by 0.02 A. Peak 6871 from cnoeabs.peaks (2.34, 3.54, 41.31 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.83: HG2 PRO 70 + HB2 ASP 47 OK 83 96 95 91 3.7-6.0 1.8/6872=73, ~8328=49 HB2 LEU 54 - HB2 ASP 47 far 0 99 0 - 9.9-12.3 HB2 GLU 82 - HB2 ASP 47 far 0 100 0 - 9.9-12.0 Violated in 14 structures by 0.28 A. Peak 6872 from cnoeabs.peaks (2.04, 3.54, 41.31 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.92: HG3 PRO 70 + HB2 ASP 47 OK 92 100 95 97 3.3-6.0 1.8/6871=81, 8328/1.8=71 HB3 ARG 53 - HB2 ASP 47 far 0 76 0 - 8.8-11.0 Violated in 8 structures by 0.27 A. Peak 6873 from cnoeabs.peaks (0.92, 3.54, 41.31 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 49 + HB2 ASP 47 OK 97 100 100 97 2.1-5.2 6909/6872=74...(4) QD1 LEU 27 - HB2 ASP 47 far 10 100 10 - 6.4-9.0 QD2 LEU 27 - HB2 ASP 47 far 0 100 0 - 7.5-10.3 Violated in 1 structures by 0.01 A. Peak 6874 from cnoeabs.peaks (3.61, 4.58, 53.17 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 70 + HA GLU 69 OK 97 97 100 100 3.0-3.1 7265=100, 1.8/7266=81...(12) HA LYS 46 + HA ASP 47 OK 57 71 100 80 4.6-4.9 ~197=23, ~200=22...(10) HD2 PRO 70 - HA ASP 47 far 0 100 0 - 6.5-7.5 HA ILE 80 - HA ASP 47 far 0 73 0 - 6.9-9.2 HA GLU 75 - HA ASP 47 far 0 65 0 - 7.8-9.7 HA GLU 75 - HA GLU 69 far 0 60 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6875 from cnoeabs.peaks (3.44, 4.58, 53.17 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.74: HD3 PRO 70 + HA GLU 69 OK 74 74 100 100 2.1-2.3 3.8=92, 1.8/7265=78...(12) HD3 PRO 70 - HA ASP 47 far 0 81 0 - 6.0-7.2 HB2 SER 44 - HA ASP 47 far 0 89 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 6882 from cnoeabs.peaks (2.85, 3.58, 48.06 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.98: HB2 ASN 79 + HA2 GLY 48 OK 97 97 100 100 2.0-4.3 1.8/7373=64, 7375/1.8=59...(16) HG CYS 52 + HA2 GLY 48 OK 41 100 75 54 4.5-6.7 6888/1.8=22, 6898/3.6=21...(7) HB2 TYR 67 - HA2 GLY 48 far 9 93 10 - 5.6-8.8 HB3 TYR 67 - HA2 GLY 48 far 0 93 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 6883 from cnoeabs.peaks (2.15, 3.58, 48.06 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.96: HG12 ILE 80 + HA2 GLY 48 OK 96 97 100 100 2.1-3.6 8350/1.8=56, ~8349=53...(15) Violated in 0 structures by 0.00 A. Peak 6884 from cnoeabs.peaks (1.26, 3.58, 48.06 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + HA2 GLY 48 OK 100 100 100 100 3.8-5.8 8351/1.8=80, 3.2/6883=59...(20) QD1 ILE 80 + HA2 GLY 48 OK 99 99 100 100 3.3-4.5 2.1/6883=70, 7395/3.0=66...(18) HG LEU 77 - HA2 GLY 48 far 0 60 0 - 6.8-9.2 HG LEU 54 - HA2 GLY 48 far 0 83 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6885 from cnoeabs.peaks (0.88, 3.58, 48.06 ppm; 4.94 A): 2 out of 5 assignments used, quality = 1.00: HG13 ILE 80 + HA2 GLY 48 OK 99 99 100 100 2.2-4.4 1.8/6883=79, 8349/1.8=64...(12) QG1 VAL 49 + HA2 GLY 48 OK 99 99 100 99 5.0-6.1 991/3.6=84, 8495=61...(11) QD2 LEU 114 - HA2 GLY 48 far 0 73 0 - 6.8-9.2 QD2 LEU 41 - HA2 GLY 48 far 0 95 0 - 8.7-12.6 QD2 LEU 55 - HA2 GLY 48 far 0 63 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 6886 from cnoeabs.peaks (0.61, 3.58, 48.06 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 51 + HA2 GLY 48 OK 97 97 100 99 1.9-4.4 6891/1.8=78, 6935=74...(11) QG1 VAL 26 - HA2 GLY 48 far 0 100 0 - 7.6-10.5 QG2 VAL 26 - HA2 GLY 48 far 0 95 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 6887 from cnoeabs.peaks (3.87, 4.25, 48.06 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASN 79 + HA3 GLY 48 OK 93 93 100 100 2.0-4.1 7374=88, 1.8/7375=60...(12) HA ARG 53 - HA3 GLY 48 far 0 87 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6888 from cnoeabs.peaks (2.85, 4.25, 48.06 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: HB2 ASN 79 + HA3 GLY 48 OK 100 100 100 100 2.0-4.2 1.8/6887=76, 7375=74...(16) HG CYS 52 + HA3 GLY 48 OK 37 100 60 62 4.1-6.7 6882/1.8=22, 6898/3.6=18...(9) HB2 TYR 67 - HA3 GLY 48 far 10 98 10 - 5.7-8.7 HB2 CYS 76 - HA3 GLY 48 far 9 60 15 - 5.7-7.9 HB3 TYR 67 - HA3 GLY 48 far 0 98 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 6889 from cnoeabs.peaks (2.16, 4.25, 48.06 ppm; 5.25 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 80 + HA3 GLY 48 OK 100 100 100 100 2.1-4.0 6883/1.8=85, 8350=74...(14) HB VAL 49 + HA3 GLY 48 OK 58 60 100 96 5.4-5.8 990/3.6=53, ~8495=40...(8) Violated in 0 structures by 0.00 A. Peak 6890 from cnoeabs.peaks (1.27, 4.25, 48.06 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA3 GLY 48 OK 100 100 100 100 3.8-5.7 8351=97, 4.0/7407=64...(16) QD1 ILE 80 + HA3 GLY 48 OK 100 100 100 100 3.4-4.5 7395/3.0=74, 3.2/8351=69...(15) HG LEU 54 - HA3 GLY 48 far 0 93 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 6891 from cnoeabs.peaks (0.61, 4.25, 48.06 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 51 + HA3 GLY 48 OK 97 97 100 100 1.9-4.3 6935/1.8=92...(11) QG2 VAL 26 - HA3 GLY 48 far 0 95 0 - 7.8-10.3 QG1 VAL 26 - HA3 GLY 48 far 0 100 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 6892 from cnoeabs.peaks (0.88, 4.25, 48.06 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 49 + HA3 GLY 48 OK 99 100 100 99 5.1-6.1 991/3.6=89, 8495/1.8=54...(11) HG13 ILE 80 + HA3 GLY 48 OK 96 96 100 100 2.2-4.1 3.2/8351=72...(14) QD2 LEU 114 - HA3 GLY 48 far 0 60 0 - 7.0-9.4 QD2 LEU 41 - HA3 GLY 48 far 0 99 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 6893 from cnoeabs.peaks (3.86, 3.58, 48.06 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.82: HB3 ASN 79 + HA2 GLY 48 OK 71 71 100 100 1.9-4.1 6887/1.8=80, 1.8/6882=60...(12) HA LEU 77 + HA2 GLY 48 OK 40 81 95 52 4.3-6.5 8340/6883=31...(3) HA ARG 53 - HA2 GLY 48 far 0 60 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6895 from cnoeabs.peaks (8.40, 4.25, 48.06 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.90: H ILE 80 + HA3 GLY 48 OK 71 71 100 100 2.6-4.6 7407=70, 4.0/8351=60...(12) H LEU 51 + HA3 GLY 48 OK 66 76 100 87 3.2-4.7 4.8/6891=51, 1609/3.6=45...(5) Violated in 0 structures by 0.00 A. Peak 6897 from cnoeabs.peaks (2.85, 3.26, 68.05 ppm; 4.51 A): 3 out of 5 assignments used, quality = 1.00: HB2 ASN 79 + HA VAL 49 OK 99 100 100 99 2.4-4.1 3.5/6911=50, ~7381=29...(22) HG CYS 52 + HA VAL 49 OK 96 100 100 96 2.0-5.9 3.4/6041=56, 3.4/6038=55...(13) HB2 TYR 67 + HA VAL 49 OK 51 99 90 57 4.9-6.4 7190/6900=18...(7) HB3 TYR 67 - HA VAL 49 poor 20 99 20 - 5.9-7.7 HB2 CYS 76 - HA VAL 49 far 0 63 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 6899 from cnoeabs.peaks (4.22, 3.26, 68.05 ppm; 4.92 A): 3 out of 4 assignments used, quality = 1.00: HA CYS 52 + HA VAL 49 OK 100 100 100 100 5.1-6.4 3.0/1616=79, 3.0/6041=70...(11) HA VAL 66 + HA VAL 49 OK 89 100 90 100 4.9-6.8 3.2/7185=76, 3.2/6900=75...(14) HA3 GLY 48 + HA VAL 49 OK 60 63 100 96 4.3-4.9 ~1457=43, ~211=42...(14) HA VAL 26 - HA VAL 49 far 0 100 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 6900 from cnoeabs.peaks (0.76, 3.26, 68.05 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 66 + HA VAL 49 OK 97 97 100 100 2.6-4.2 7188=75, 2.1/7185=74...(18) QG2 ILE 63 - HA VAL 49 far 0 100 0 - 6.0-6.8 QD1 LEU 84 - HA VAL 49 far 0 92 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 6901 from cnoeabs.peaks (0.68, 3.26, 68.05 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 66 + HA VAL 49 OK 96 96 100 100 3.3-4.6 7185=96, 2.1/6900=71...(16) QD2 LEU 54 - HA VAL 49 far 0 76 0 - 8.1-9.1 HG3 GLU 75 - HA VAL 49 far 0 85 0 - 8.5-11.6 Violated in 6 structures by 0.09 A. Peak 6902 from cnoeabs.peaks (3.10, 0.88, 21.00 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 53 + QG1 VAL 49 OK 97 97 100 100 2.2-4.4 6971=91, 1.8/6968=78...(13) HB3 CYS 52 + QG1 VAL 49 OK 71 97 75 98 3.5-6.0 6041/3030=46...(16) HB3 CYS 76 - QG1 VAL 49 far 0 98 0 - 6.8-9.5 HD3 ARG 57 - QG1 VAL 49 far 0 85 0 - 7.8-10.4 Violated in 4 structures by 0.02 A. Peak 6903 from cnoeabs.peaks (1.82, 0.88, 21.00 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.99: HG3 ARG 53 + QG1 VAL 49 OK 99 100 100 99 2.4-4.6 1.8/6904=63, 3.0/6968=57...(11) HB2 GLU 69 - QG1 VAL 49 far 0 97 0 - 6.5-8.2 HG13 ILE 63 - QG1 VAL 49 far 0 100 0 - 6.7-8.5 HG2 GLU 75 - QG1 VAL 49 far 0 97 0 - 9.1-11.3 HB3 ARG 57 - QG1 VAL 49 far 0 97 0 - 9.4-11.2 Violated in 2 structures by 0.06 A. Peak 6904 from cnoeabs.peaks (1.60, 0.88, 21.00 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: HG2 ARG 53 + QG1 VAL 49 OK 97 97 100 100 3.0-4.6 1.8/6903=88, 3.0/6968=69...(11) HG2 ARG 57 - QG1 VAL 49 far 0 83 0 - 8.1-11.9 HG12 ILE 63 - QG1 VAL 49 far 0 100 0 - 8.1-9.9 HG LEU 101 - QG1 VAL 49 far 0 85 0 - 8.5-10.6 Violated in 2 structures by 0.01 A. Peak 6905 from cnoeabs.peaks (4.19, 0.88, 21.00 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.87: HA PRO 68 + QG1 VAL 49 OK 87 100 100 88 1.9-4.0 7223/8494=33...(12) HA VAL 26 - QG1 VAL 49 far 3 60 5 - 4.4-6.4 HA VAL 66 - QG1 VAL 49 far 0 76 0 - 5.1-7.2 HA CYS 52 - QG1 VAL 49 far 0 57 0 - 5.7-7.0 HA ILE 22 - QG1 VAL 49 far 0 73 0 - 8.5-10.7 HA GLU 56 - QG1 VAL 49 far 0 76 0 - 9.0-10.4 HA SER 78 - QG1 VAL 49 far 0 73 0 - 9.0-10.6 Violated in 3 structures by 0.05 A. Peak 6906 from cnoeabs.peaks (3.46, 0.92, 23.68 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 70 + QG2 VAL 49 OK 100 100 100 100 2.6-4.1 7263=84, 1.8/7262=67...(13) HB2 SER 44 - QG2 VAL 49 far 0 100 0 - 7.3-9.1 Violated in 6 structures by 0.09 A. Peak 6907 from cnoeabs.peaks (3.60, 0.92, 23.68 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.99: HD2 PRO 70 + QG2 VAL 49 OK 97 97 100 100 2.5-3.7 7262=97, 1.8/6906=92...(17) HA2 GLY 48 + QG2 VAL 49 OK 81 87 100 94 4.2-5.5 3.6/992=70, 8495/2.1=27...(12) HA VAL 115 - QD1 LEU 117 far 0 65 0 - 6.6-7.3 HA GLU 75 - QG2 VAL 49 far 0 92 0 - 6.9-8.2 HA2 GLY 48 - QD1 LEU 55 far 0 73 0 - 8.1-11.2 HA LEU 111 - QD1 LEU 117 far 0 77 0 - 8.7-9.5 HA VAL 115 - QD1 LEU 55 far 0 75 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 6908 from cnoeabs.peaks (4.18, 0.92, 23.68 ppm; 4.01 A): 3 out of 14 assignments used, quality = 1.00: HA PRO 68 + QG2 VAL 49 OK 99 100 100 99 2.0-3.4 6905/2.1=82, 320/7240=51...(10) HA GLU 56 + QD1 LEU 55 OK 70 75 100 93 4.3-5.3 ~254=34, 3752/2.1=32...(17) HA VAL 66 + QG2 VAL 49 OK 29 60 50 97 4.8-6.5 3.6/7208=42, 3.2/7192=40...(14) HA GLU 56 - QD1 LEU 117 far 0 65 0 - 6.3-8.0 HA VAL 66 - QD1 LEU 55 far 0 48 0 - 7.0-10.8 HA ARG 92 - QD1 LEU 55 far 0 90 0 - 7.1-9.8 HA ARG 92 - QD1 LEU 117 far 0 80 0 - 7.2-8.9 HA3 GLY 61 - QD1 LEU 55 far 0 87 0 - 7.2-8.5 HA SER 78 - QG2 VAL 49 far 0 87 0 - 7.5-9.0 HA GLU 56 - QG2 VAL 49 far 0 89 0 - 9.1-12.2 HA LEU 126 - QD1 LEU 117 far 0 53 0 - 9.1-14.1 HA SER 78 - QD1 LEU 55 far 0 73 0 - 9.1-12.7 HA GLU 28 - QG2 VAL 49 far 0 63 0 - 9.2-12.2 HA LEU 126 - QD1 LEU 55 far 0 62 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 6909 from cnoeabs.peaks (2.04, 0.92, 23.68 ppm; 3.45 A): 1 out of 16 assignments used, quality = 0.94: HG3 PRO 70 + QG2 VAL 49 OK 94 100 95 99 2.8-5.2 2.3/6906=64, 2.3/7262=61...(13) HB3 ARG 53 - QG2 VAL 49 far 4 78 5 - 3.6-8.1 HB2 ARG 57 - QD1 LEU 117 far 0 41 0 - 5.3-8.1 HB ILE 63 - QD1 LEU 55 far 0 67 0 - 5.3-7.4 HB2 GLU 56 - QD1 LEU 55 far 0 89 0 - 5.9-6.8 HB2 ARG 57 - QD1 LEU 55 far 0 48 0 - 6.2-7.8 HB2 GLU 56 - QG2 VAL 49 far 0 100 0 - 6.7-10.4 HB3 ARG 53 - QD1 LEU 55 far 0 65 0 - 7.3-8.8 HB3 ARG 81 - QD1 LEU 55 far 0 86 0 - 7.4-10.7 HB2 GLU 56 - QD1 LEU 117 far 0 79 0 - 7.5-9.1 HG3 PRO 60 - QD1 LEU 55 far 0 89 0 - 7.6-9.1 HB ILE 63 - QG2 VAL 49 far 0 81 0 - 7.8-10.1 HG2 GLU 64 - QD1 LEU 55 far 0 48 0 - 7.8-11.7 HB3 ARG 53 - QD1 LEU 117 far 0 55 0 - 8.5-10.3 HG3 PRO 60 - QD1 LEU 117 far 0 79 0 - 8.7-10.3 HB ILE 63 - QD1 LEU 117 far 0 57 0 - 9.6-11.0 Violated in 16 structures by 0.24 A. Peak 6911 from cnoeabs.peaks (8.11, 3.26, 68.05 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 79 + HA VAL 49 OK 100 100 100 100 3.1-4.4 7383/3031=68...(17) H LEU 55 - HA VAL 49 far 0 98 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 6912 from cnoeabs.peaks (7.40, 0.92, 23.68 ppm; 3.85 A): 1 out of 7 assignments used, quality = 0.98: HD21 ASN 79 + QG2 VAL 49 OK 98 98 100 100 2.0-4.0 7381=97, 1.7/7383=60...(21) H SER 72 - QG2 VAL 49 far 0 78 0 - 6.8-9.8 H GLU 75 - QG2 VAL 49 far 0 100 0 - 7.6-9.6 H PHE 96 - QD1 LEU 55 far 0 89 0 - 8.1-9.8 H PHE 96 - QD1 LEU 117 far 0 79 0 - 8.1-10.3 HD21 ASN 79 - QD1 LEU 55 far 0 86 0 - 9.2-12.7 HE21 GLN 16 - QD1 LEU 117 far 0 49 0 - 9.2-15.3 Violated in 1 structures by 0.01 A. Peak 6913 from cnoeabs.peaks (0.89, 3.39, 66.83 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 49 + HA VAL 50 OK 97 97 100 100 2.9-3.8 8279=97, 8493/3063=72...(18) QG2 VAL 49 + HA VAL 50 OK 63 63 100 100 4.3-5.4 2.1/8279=76, ~217=43...(15) QD2 LEU 41 - HA VAL 50 far 0 100 0 - 7.0-11.0 HG13 ILE 80 - HA VAL 50 far 0 76 0 - 8.6-10.1 QD1 LEU 117 - HA VAL 50 far 0 89 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6914 from cnoeabs.peaks (1.60, 3.39, 66.83 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 53 + HA VAL 50 OK 100 100 100 100 3.3-5.7 8291=99, 1.8/8288=87...(15) HG LEU 51 + HA VAL 50 OK 46 60 95 81 5.2-6.6 1002/3.6=48, 8630/3.2=22...(8) HG2 ARG 57 - HA VAL 50 far 0 71 0 - 6.7-11.0 HG12 ILE 63 - HA VAL 50 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6915 from cnoeabs.peaks (2.18, 3.39, 66.83 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 49 + HA VAL 50 OK 99 99 100 100 4.0-5.5 2.1/8279=86, 216/3.0=80...(12) HB VAL 26 + HA VAL 50 OK 90 90 100 100 2.3-3.8 8535/3.2=60...(16) HG12 ILE 80 - HA VAL 50 far 0 90 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 6916 from cnoeabs.peaks (3.09, 3.39, 66.83 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 53 + HA VAL 50 OK 100 100 100 100 2.8-4.3 8290=97, 1.8/8289=80...(13) HB3 CYS 52 + HA VAL 50 OK 25 78 35 91 4.8-7.4 4.4/1620=56, 4.0/1614=44...(8) Violated in 0 structures by 0.00 A. Peak 6917 from cnoeabs.peaks (6.76, 0.57, 21.11 ppm; 4.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 27 + QG1 VAL 50 OK 100 100 100 100 3.6-6.0 3.0/6926=78, 876/8242=62...(13) HZ PHE 107 + QD2 LEU 45 OK 74 78 95 100 4.0-6.4 4780/2.1=95, ~4797=69...(15) HE21 GLN 42 - QD2 LEU 45 poor 19 76 25 - 5.5-9.0 H LEU 27 - QD2 LEU 45 far 0 78 0 - 6.5-8.7 HZ PHE 107 - QG1 VAL 50 far 0 100 0 - 7.2-9.2 HE21 GLN 42 - QG1 VAL 50 far 0 99 0 - 7.6-11.1 Violated in 1 structures by 0.02 A. Peak 6918 from cnoeabs.peaks (8.25, 1.13, 23.11 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 49 + QG2 VAL 50 OK 100 100 100 100 4.2-4.8 991/8493=80, 6896=80...(6) H GLU 69 - QG2 VAL 50 far 0 97 0 - 9.0-10.6 H TRP 20 - QG2 VAL 50 far 0 68 0 - 9.5-10.7 Violated in 7 structures by 0.02 A. Peak 6919 from cnoeabs.peaks (8.53, 1.13, 23.11 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.95: H ARG 53 + QG2 VAL 50 OK 88 90 100 98 4.8-5.5 1620/3063=62...(10) H GLU 28 + QG2 VAL 50 OK 58 60 100 97 4.4-5.4 3.6/6924=65, 6543=59...(5) H LEU 41 - QG2 VAL 50 far 0 93 0 - 7.7-9.7 Violated in 1 structures by 0.00 A. Peak 6920 from cnoeabs.peaks (0.92, 0.57, 21.11 ppm; 3.03 A): 5 out of 21 assignments used, quality = 1.00: QD1 LEU 27 + QG1 VAL 50 OK 95 100 100 96 1.8-3.4 6531=49, 2.1/6560=29...(20) QD2 LEU 27 + QG1 VAL 50 OK 95 100 100 95 1.7-3.8 6526/2.1=42, 2.1/6531=33...(19) QD2 LEU 27 + QD2 LEU 45 OK 43 78 80 69 3.1-5.1 6528=22, 2.1/6531=16...(15) QD1 LEU 27 + QD2 LEU 45 OK 34 77 65 67 2.6-5.0 6531=24, 2.1/6528=19...(14) QD1 LEU 41 + QD2 LEU 45 OK 24 72 40 82 2.0-6.2 ~8269=22, ~6754=18...(17) QD1 LEU 41 - QG1 VAL 50 far 14 97 15 - 4.0-8.1 QG2 VAL 49 - QG1 VAL 50 far 0 100 0 - 4.8-6.2 HB2 GLN 42 - QD2 LEU 45 far 0 77 0 - 5.4-7.5 QG2 VAL 49 - QD2 LEU 45 far 0 78 0 - 6.5-8.1 QG2 VAL 115 - QD2 LEU 45 far 0 78 0 - 6.5-7.8 QG2 ILE 22 - QG1 VAL 50 far 0 100 0 - 6.6-8.3 QD1 LEU 117 - QD2 LEU 45 far 0 71 0 - 6.8-8.1 QD1 ILE 63 - QG1 VAL 50 far 0 83 0 - 7.1-8.2 QD1 LEU 55 - QD2 LEU 45 far 0 68 0 - 7.2-9.1 QD1 ILE 63 - QD2 LEU 45 far 0 58 0 - 7.2-9.3 QD1 LEU 117 - QG1 VAL 50 far 0 96 0 - 7.4-9.0 QD1 LEU 55 - QG1 VAL 50 far 0 93 0 - 7.5-9.0 QG2 ILE 22 - QD2 LEU 45 far 0 78 0 - 8.3-10.0 HB2 GLN 42 - QG1 VAL 50 far 0 100 0 - 8.3-10.1 QG2 VAL 115 - QG1 VAL 50 far 0 100 0 - 8.5-10.1 QD1 LEU 126 - QG1 VAL 50 far 0 95 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 6921 from cnoeabs.peaks (1.02, 0.57, 21.11 ppm; 3.44 A): 3 out of 11 assignments used, quality = 0.95: HB3 LEU 27 + QG1 VAL 50 OK 73 93 80 97 2.5-5.5 3.0/6926=41, 1.8/8242=36...(14) QD2 LEU 101 + QD2 LEU 45 OK 69 72 100 96 2.6-4.2 8153=35, 2.1/8154=32...(23) HB3 LEU 21 + QG1 VAL 50 OK 37 60 95 65 3.1-5.2 3.1/6511=30...(11) HB3 LEU 21 - QD2 LEU 45 poor 12 40 30 - 4.5-6.5 HB3 LEU 27 - QD2 LEU 45 far 10 68 15 - 4.8-8.4 QD2 LEU 101 - QG1 VAL 50 far 0 97 0 - 5.1-6.6 QD1 LEU 58 - QG1 VAL 50 far 0 85 0 - 6.5-8.9 QD2 LEU 58 - QG1 VAL 50 far 0 65 0 - 6.6-8.6 QD1 LEU 58 - QD2 LEU 45 far 0 60 0 - 7.0-8.8 QD2 LEU 58 - QD2 LEU 45 far 0 44 0 - 7.2-9.0 QG1 VAL 120 - QD2 LEU 45 far 0 73 0 - 9.9-11.7 Violated in 1 structures by 0.01 A. Peak 6922 from cnoeabs.peaks (0.90, 1.13, 23.11 ppm; 3.00 A): 4 out of 9 assignments used, quality = 0.98: QG1 VAL 49 + QG2 VAL 50 OK 71 81 100 89 2.4-3.6 8493=52, 4.3/997=27...(11) QD1 LEU 27 + QG2 VAL 50 OK 70 76 100 92 1.8-3.0 2.1/6526=41, 6531/2.1=25...(17) QD2 LEU 27 + QG2 VAL 50 OK 68 83 90 91 2.5-4.8 6526=40, 4.0/6924=25...(17) QG2 VAL 49 + QG2 VAL 50 OK 39 89 50 87 4.2-4.9 2.1/8493=50, 4.3/997=27...(11) QD2 LEU 41 - QG2 VAL 50 far 0 93 0 - 4.9-8.0 QD1 LEU 41 - QG2 VAL 50 far 0 60 0 - 5.3-9.1 QG2 ILE 22 - QG2 VAL 50 far 0 81 0 - 7.0-8.4 HB2 GLN 42 - QG2 VAL 50 far 0 93 0 - 8.4-10.5 QD1 LEU 117 - QG2 VAL 50 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6923 from cnoeabs.peaks (2.19, 1.13, 23.11 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 49 + QG2 VAL 50 OK 99 100 100 99 2.9-4.7 2.1/8493=82, 216/997=57...(10) HB VAL 26 + QG2 VAL 50 OK 96 100 100 96 3.0-4.5 8535/2.1=59, 2.1/8282=34...(15) HG12 ILE 80 - QG2 VAL 50 far 0 63 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 6924 from cnoeabs.peaks (4.55, 1.13, 23.11 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 27 + QG2 VAL 50 OK 92 95 100 97 2.6-3.6 6926/2.1=66, 99/6543=50...(9) HA GLU 69 - QG2 VAL 50 far 0 57 0 - 8.2-9.7 HA ASN 79 - QG2 VAL 50 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 6926 from cnoeabs.peaks (4.55, 0.57, 21.11 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.94: HA LEU 27 + QG1 VAL 50 OK 94 95 100 99 2.6-4.7 6924/2.1=77, 3.0/8242=51...(9) HA LEU 27 - QD2 LEU 45 far 3 69 5 - 5.5-8.2 HA THR 95 - QD2 LEU 45 far 0 78 0 - 7.7-10.9 HA ASN 79 - QG1 VAL 50 far 0 100 0 - 8.2-9.3 HA ASN 79 - QD2 LEU 45 far 0 78 0 - 8.3-10.5 HA GLU 69 - QG1 VAL 50 far 0 57 0 - 9.9-12.0 Violated in 1 structures by 0.02 A. Peak 6928 from cnoeabs.peaks (0.71, 0.16, 21.80 ppm; 3.13 A): 2 out of 5 assignments used, quality = 0.95: QD2 LEU 54 + QD2 LEU 51 OK 79 100 100 79 1.9-3.9 8425/3072=30...(14) QD1 LEU 114 + QD2 LEU 51 OK 77 96 100 80 3.0-4.2 2.1/6929=62, 7947=17...(10) QG1 VAL 66 - QD2 LEU 51 far 0 90 0 - 7.7-9.4 QD2 LEU 111 - QD2 LEU 51 far 0 81 0 - 7.8-9.0 QD1 LEU 77 - QD2 LEU 51 far 0 76 0 - 8.8-10.3 Violated in 3 structures by 0.01 A. Peak 6929 from cnoeabs.peaks (0.85, 0.16, 21.80 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.86: QD2 LEU 114 + QD2 LEU 51 OK 86 100 100 86 1.9-3.0 7946=53, 2.1/6928=32...(11) HG13 ILE 80 - QD2 LEU 51 far 4 78 5 - 4.0-6.7 QD2 LEU 55 - QD2 LEU 51 far 0 100 0 - 5.2-7.2 QD1 LEU 59 - QD2 LEU 51 far 0 100 0 - 6.4-10.4 QD1 LEU 93 - QD2 LEU 51 far 0 87 0 - 6.4-8.1 HB2 ASN 118 - QD2 LEU 51 far 0 71 0 - 8.2-11.0 QG1 VAL 115 - QD2 LEU 51 far 0 89 0 - 8.5-9.6 HG13 ILE 22 - QD2 LEU 51 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 6930 from cnoeabs.peaks (1.01, 0.16, 21.80 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 101 + QD2 LEU 51 OK 78 78 100 100 1.8-3.9 7710/2.1=76...(24) QD1 LEU 101 + QD2 LEU 51 OK 73 73 100 99 3.2-5.0 ~7710=65, 7707/2.1=36...(23) QD1 LEU 58 - QD2 LEU 51 far 0 99 0 - 5.9-8.2 QD2 LEU 58 - QD2 LEU 51 far 0 90 0 - 6.1-7.8 HB3 LEU 27 - QD2 LEU 51 far 0 100 0 - 6.6-10.0 QG1 VAL 18 - QD2 LEU 51 far 0 71 0 - 7.7-9.7 QG1 VAL 120 - QD2 LEU 51 far 0 81 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 6931 from cnoeabs.peaks (1.15, 0.16, 21.80 ppm; 4.30 A): 3 out of 4 assignments used, quality = 0.98: HB3 LEU 54 + QD2 LEU 51 OK 87 98 95 93 3.7-6.0 1.8/6934=65...(7) QD2 LEU 117 + QD2 LEU 51 OK 66 96 100 69 3.4-5.2 8012/6928=30...(7) QG2 VAL 50 + QD2 LEU 51 OK 44 96 55 84 5.1-6.1 4.3/1003=51, 2.1/6842=26...(8) QG2 VAL 120 - QD2 LEU 51 far 0 73 0 - 7.8-9.5 Violated in 1 structures by 0.00 A. Peak 6932 from cnoeabs.peaks (1.28, 0.16, 21.80 ppm; 4.81 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 80 + QD2 LEU 51 OK 96 97 100 100 3.3-4.6 7403/2.1=92, ~7423=48...(18) HG LEU 54 + QD2 LEU 51 OK 90 100 100 90 3.6-5.6 3.0/6934=66, 2.1/6928=50...(5) QD1 ILE 80 + QD2 LEU 51 OK 88 97 100 90 4.6-6.2 ~7403=51, 7418/6930=32...(13) QG2 THR 116 - QD2 LEU 51 far 0 98 0 - 8.4-9.8 QG2 THR 19 - QD2 LEU 51 far 0 81 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 6933 from cnoeabs.peaks (1.97, 0.16, 21.80 ppm; 4.60 A): 3 out of 8 assignments used, quality = 1.00: HG LEU 114 + QD2 LEU 51 OK 98 99 100 99 4.1-5.3 2.1/6929=97, 2.1/6928=48...(10) HG LEU 45 + QD2 LEU 51 OK 97 100 100 97 2.0-4.9 6841=45, 2.1/6842=44...(16) HB2 LEU 41 + QD2 LEU 51 OK 21 97 50 43 5.4-6.6 2909/6842=12...(7) HB2 LEU 55 - QD2 LEU 51 lone 3 60 60 8 5.0-6.7 7001/6940=7 HB2 LYS 46 - QD2 LEU 51 far 0 68 0 - 6.6-9.0 HB3 ARG 85 - QD2 LEU 51 far 0 73 0 - 8.9-10.9 HB2 ARG 85 - QD2 LEU 51 far 0 73 0 - 9.1-11.1 HB2 GLU 94 - QD2 LEU 51 far 0 68 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6934 from cnoeabs.peaks (2.32, 0.16, 21.80 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.93: HB2 LEU 54 + QD2 LEU 51 OK 93 99 100 93 3.2-5.0 6052/3072=68...(6) HB3 GLU 82 - QD2 LEU 51 far 0 92 0 - 6.4-8.5 HB2 GLU 82 - QD2 LEU 51 far 0 92 0 - 6.5-8.3 HB3 ASN 118 - QD2 LEU 51 far 0 63 0 - 7.7-10.7 HG3 GLU 56 - QD2 LEU 51 far 0 98 0 - 8.5-10.8 HG2 PRO 70 - QD2 LEU 51 far 0 73 0 - 10.0-12.1 Violated in 1 structures by 0.01 A. Peak 6935 from cnoeabs.peaks (3.60, 0.62, 26.19 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.66: HA2 GLY 48 + QD1 LEU 51 OK 66 76 100 87 1.9-4.4 1.8/6891=54, 6886=46...(5) HA LEU 111 - QD1 LEU 51 far 0 100 0 - 6.9-8.6 HA GLU 75 - QD1 LEU 51 far 0 83 0 - 8.5-10.9 HD2 PRO 70 - QD1 LEU 51 far 0 99 0 - 9.0-10.9 HA VAL 115 - QD1 LEU 51 far 0 96 0 - 9.9-12.1 Violated in 1 structures by 0.02 A. Peak 6936 from cnoeabs.peaks (3.21, 0.45, 39.13 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 83 + HB3 LEU 51 OK 100 100 100 100 2.1-4.2 7474=100, 2.5/6938=75...(6) HD2 ARG 81 - HB3 LEU 51 far 0 97 0 - 8.6-11.5 HA GLN 42 - HB3 LEU 51 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 6937 from cnoeabs.peaks (3.20, 1.42, 39.13 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 83 + HB2 LEU 51 OK 98 99 100 99 2.6-5.0 7474/1.8=85, 7473/3.1=70...(7) HD2 ARG 53 - HB2 LEU 51 far 7 71 10 - 6.6-10.1 HA GLN 42 - HB2 LEU 51 far 0 96 0 - 7.9-10.0 HD2 ARG 81 - HB2 LEU 51 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 6938 from cnoeabs.peaks (7.12, 0.45, 39.13 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 83 + HB3 LEU 51 OK 94 100 100 94 2.3-4.7 2.5/7474=72, ~6937=51...(6) HE ARG 53 - HB3 LEU 51 far 0 81 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 6939 from cnoeabs.peaks (7.21, 0.16, 21.80 ppm; 4.49 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 107 - QD2 LEU 51 far 4 78 5 - 5.9-7.5 QD TYR 102 - QD2 LEU 51 far 0 95 0 - 7.2-9.4 QE PHE 40 - QD2 LEU 51 far 0 97 0 - 8.0-9.6 HE ARG 81 - QD2 LEU 51 far 0 63 0 - 8.5-11.8 QD TYR 67 - QD2 LEU 51 far 0 97 0 - 9.7-11.0 Violated in 20 structures by 1.70 A. Peak 6940 from cnoeabs.peaks (7.09, 0.16, 21.80 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 96 + QD2 LEU 51 OK 98 99 100 99 1.9-4.0 4732/2.1=76...(15) QD PHE 83 + QD2 LEU 51 OK 59 68 100 87 1.9-3.8 ~7473=27, 6942/2.1=26...(11) H LEU 93 - QD2 LEU 51 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 6941 from cnoeabs.peaks (7.22, 0.62, 26.19 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.75: QE PHE 96 + QD1 LEU 51 OK 75 76 100 99 2.8-3.9 4725=80, 2.2/4732=73...(13) QD TYR 102 - QD1 LEU 51 far 5 100 5 - 5.1-7.2 QD TYR 67 - QD1 LEU 51 far 0 78 0 - 7.6-9.6 QE PHE 40 - QD1 LEU 51 far 0 100 0 - 9.1-10.6 H LYS 65 - QD1 LEU 51 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6942 from cnoeabs.peaks (7.09, 0.62, 26.19 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 96 + QD1 LEU 51 OK 98 99 100 100 2.0-3.5 4732=84, 2.2/4725=57...(13) QD PHE 83 + QD1 LEU 51 OK 58 68 100 84 2.0-4.5 2.5/7473=36, 6940/2.1=25...(10) Violated in 0 structures by 0.00 A. Peak 6943 from cnoeabs.peaks (7.11, 4.22, 65.82 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 83 + HA CYS 52 OK 95 98 100 96 3.4-5.4 7131/7146=67...(5) HZ PHE 96 - HA CYS 52 far 0 71 0 - 8.1-9.7 Violated in 5 structures by 0.04 A. Peak 6947 from cnoeabs.peaks (0.94, 4.22, 65.82 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 63 + HA CYS 52 OK 100 100 100 100 1.9-3.1 7146=99, 7147/3.0=51...(23) QD1 LEU 55 + HA CYS 52 OK 40 100 50 79 2.7-6.4 3.1/6060=34, 3.1/6062=31...(7) QG2 VAL 49 - HA CYS 52 far 0 89 0 - 6.1-7.7 QD1 LEU 117 - HA CYS 52 far 0 63 0 - 6.9-8.2 QD1 LEU 27 - HA CYS 52 far 0 97 0 - 8.3-11.0 QD2 LEU 27 - HA CYS 52 far 0 93 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 6948 from cnoeabs.peaks (0.76, 4.22, 65.82 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 63 + HA CYS 52 OK 100 100 100 100 3.6-4.9 3518/7146=75...(17) QG2 VAL 66 + HA CYS 52 OK 97 97 100 100 3.8-4.2 7191/3.0=70, 7189/3.0=67...(16) QD1 LEU 84 - HA CYS 52 far 0 92 0 - 7.6-8.8 QD1 LEU 91 - HA CYS 52 far 0 85 0 - 8.0-11.8 QD2 LEU 93 - HA CYS 52 far 0 99 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 6949 from cnoeabs.peaks (0.91, 2.45, 27.40 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 49 + HB2 CYS 52 OK 98 99 100 99 4.1-5.9 3031/6038=59...(13) QD1 ILE 63 + HB2 CYS 52 OK 65 65 100 100 3.2-4.5 3.2/7142=73, 7146/3.0=54...(19) QD1 LEU 55 - HB2 CYS 52 far 8 81 10 - 5.1-8.2 QD1 LEU 27 - HB2 CYS 52 far 0 96 0 - 8.1-10.5 QD2 LEU 27 - HB2 CYS 52 far 0 98 0 - 8.7-11.5 QD1 LEU 117 - HB2 CYS 52 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 6950 from cnoeabs.peaks (0.76, 2.45, 27.40 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 63 + HB2 CYS 52 OK 100 100 100 100 2.9-4.7 7142=97, 7144/1.8=61...(21) QG2 VAL 66 + HB2 CYS 52 OK 90 90 100 100 1.9-2.6 7191=90, 7189/1.8=65...(17) QD1 LEU 84 - HB2 CYS 52 far 0 98 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 6951 from cnoeabs.peaks (0.92, 3.12, 27.40 ppm; 4.93 A): 3 out of 6 assignments used, quality = 0.97: QD1 ILE 63 + HB3 CYS 52 OK 81 81 100 100 2.0-4.6 7151=80, 7147/1.8=79...(19) QG2 VAL 49 + HB3 CYS 52 OK 80 100 80 100 4.0-6.9 3031/6041=70...(12) QD1 LEU 55 + HB3 CYS 52 OK 31 92 40 84 4.3-8.7 ~6060=36, ~6062=35...(7) QD1 LEU 27 - HB3 CYS 52 far 0 99 0 - 8.2-11.5 QD1 LEU 117 - HB3 CYS 52 far 0 97 0 - 8.9-10.1 QD2 LEU 27 - HB3 CYS 52 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 6952 from cnoeabs.peaks (0.76, 3.12, 27.40 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 63 + HB3 CYS 52 OK 100 100 100 100 2.4-4.6 7144=82, 7142/1.8=82...(21) QG2 VAL 66 + HB3 CYS 52 OK 90 90 100 100 1.9-2.8 7189=90, 7191/1.8=75...(20) QD1 LEU 84 - HB3 CYS 52 far 0 98 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 6953 from cnoeabs.peaks (0.68, 3.12, 27.40 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 66 + HB3 CYS 52 OK 96 96 100 100 3.0-4.8 2.1/7189=91, 7184=81...(19) QD2 LEU 54 - HB3 CYS 52 far 0 76 0 - 7.1-8.4 HG3 GLU 75 - HB3 CYS 52 far 0 85 0 - 9.9-14.0 Violated in 5 structures by 0.02 A. Peak 6954 from cnoeabs.peaks (2.85, 2.45, 27.40 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HG CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.6-3.4 3.4=100 HB2 ASN 79 + HB2 CYS 52 OK 83 98 95 90 2.0-6.1 6955/1.8=36...(15) HB2 TYR 67 - HB2 CYS 52 far 0 95 0 - 6.5-8.1 HB3 TYR 67 - HB2 CYS 52 far 0 95 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 6955 from cnoeabs.peaks (2.85, 3.12, 27.40 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.7-3.4 3.4=100 HB2 ASN 79 + HB3 CYS 52 OK 72 100 85 85 2.7-6.4 6954/1.8=31...(15) HB2 TYR 67 - HB3 CYS 52 far 0 99 0 - 6.3-9.1 HB3 TYR 67 - HB3 CYS 52 far 0 99 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 6956 from cnoeabs.peaks (2.86, 4.22, 65.82 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.99: HG CYS 52 + HA CYS 52 OK 99 100 100 99 2.6-4.4 4.6=92, 6946/3.0=53...(9) HB2 ASN 79 + HA CYS 52 OK 50 93 65 82 4.2-6.6 6946/3.0=29, 6954/3.0=28...(9) HB2 TYR 67 - HA CYS 52 far 0 87 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 6957 from cnoeabs.peaks (7.13, 3.18, 43.53 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 QD PHE 83 - HD2 ARG 81 far 0 44 0 - 6.5-10.0 QD PHE 83 - HD2 ARG 53 far 0 87 0 - 7.7-11.4 Violated in 0 structures by 0.00 A. Peak 6958 from cnoeabs.peaks (7.14, 3.10, 43.53 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 QD PHE 83 - HD3 ARG 53 far 0 73 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 6959 from cnoeabs.peaks (6.51, 3.10, 43.53 ppm; 5.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 6964 from cnoeabs.peaks (0.61, 1.74, 29.79 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 26 + HB2 ARG 53 OK 100 100 100 100 1.9-3.3 8219=80, 2.1/8210=64...(20) QG2 VAL 26 + HB2 ARG 53 OK 93 93 100 100 3.9-5.2 2.1/8210=64, 2.1/8219=62...(18) QD1 LEU 51 - HB2 ARG 53 far 0 97 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 6965 from cnoeabs.peaks (0.62, 2.02, 29.79 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 26 + HB3 ARG 53 OK 100 100 100 100 1.9-2.9 8219/1.8=70, 6969/3.6=50...(21) QG2 VAL 26 + HB3 ARG 53 OK 98 98 100 100 3.5-5.1 ~8210=46, ~8219=45...(21) QG1 VAL 26 + HB2 GLU 56 OK 58 64 100 91 4.4-5.2 7032/259=40, 8217=40...(12) QG2 VAL 26 - HB2 GLU 56 far 0 61 0 - 6.7-7.6 QD1 LEU 51 - HB3 ARG 53 far 0 99 0 - 6.8-9.5 QD1 LEU 45 - HB3 ARG 53 far 0 60 0 - 7.1-10.8 QD1 LEU 51 - HB2 GLU 56 far 0 63 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 6966 from cnoeabs.peaks (0.60, 1.61, 27.58 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HG2 ARG 53 OK 99 99 100 100 3.9-4.9 8219/3.0=55, 6969/3.0=54...(28) QD1 LEU 51 + HG LEU 101 OK 81 82 100 98 2.6-4.3 7710/2.1=85, 3106=31...(13) QG2 VAL 26 - HG2 ARG 53 far 0 83 0 - 5.6-6.6 QD1 LEU 51 - HG2 ARG 53 far 0 89 0 - 7.9-10.0 Violated in 1 structures by 0.00 A. Peak 6967 from cnoeabs.peaks (0.62, 1.83, 27.58 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HG3 ARG 53 OK 100 100 100 100 3.9-4.7 6969/3.0=66, 8219/3.0=65...(25) QG2 VAL 26 + HG3 ARG 53 OK 69 98 70 100 5.0-6.9 ~8210=40, ~6969=40...(27) QD1 LEU 51 - HG3 ARG 53 far 0 99 0 - 7.0-9.6 QD1 LEU 45 - HG3 ARG 53 far 0 60 0 - 7.5-11.7 Violated in 7 structures by 0.04 A. Peak 6968 from cnoeabs.peaks (0.88, 3.18, 43.53 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 49 + HD2 ARG 53 OK 98 99 100 99 2.9-4.2 6971/1.8=70, 6903/3.0=58...(10) HG13 ILE 80 - HD2 ARG 81 far 3 56 5 - 5.1-9.4 QD2 LEU 55 - HD2 ARG 53 far 0 65 0 - 6.8-9.8 QD2 LEU 55 - HD2 ARG 81 far 0 31 0 - 9.0-12.0 QD2 LEU 114 - HD2 ARG 81 far 0 37 0 - 9.3-13.3 HG13 ILE 80 - HD2 ARG 53 far 0 99 0 - 9.6-13.7 QD2 LEU 114 - HD2 ARG 53 far 0 76 0 - 9.9-11.6 Violated in 15 structures by 0.07 A. Peak 6969 from cnoeabs.peaks (0.61, 3.18, 43.53 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HD2 ARG 53 OK 100 100 100 100 3.0-5.2 2.1/6974=58, 3.2/8428=55...(15) QG2 VAL 26 - HD2 ARG 53 far 10 97 10 - 4.7-6.7 QD1 LEU 51 - HD2 ARG 81 far 0 55 0 - 6.2-9.2 QD1 LEU 51 - HD2 ARG 53 far 0 99 0 - 7.6-10.2 Violated in 15 structures by 0.40 A. Peak 6970 from cnoeabs.peaks (1.12, 3.10, 43.53 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 50 + HD3 ARG 53 OK 96 97 100 99 3.0-5.6 3.2/8290=71...(11) QD2 LEU 117 - HD3 ARG 53 far 0 97 0 - 9.2-12.6 QG2 THR 62 - HD3 ARG 53 far 0 92 0 - 9.5-12.7 Violated in 3 structures by 0.06 A. Peak 6971 from cnoeabs.peaks (0.87, 3.10, 43.53 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 49 + HD3 ARG 53 OK 94 95 100 100 2.2-4.4 6968/1.8=78, 6903/3.0=59...(13) QD2 LEU 55 - HD3 ARG 53 far 0 81 0 - 7.7-10.3 QD2 LEU 114 - HD3 ARG 53 far 0 89 0 - 9.6-11.2 HG13 ILE 80 - HD3 ARG 53 far 0 100 0 - 10.0-12.9 Violated in 6 structures by 0.06 A. Peak 6972 from cnoeabs.peaks (0.59, 3.10, 43.53 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.91: QG1 VAL 26 + HD3 ARG 53 OK 82 87 95 100 3.1-5.9 3.2/8429=58, 6969/1.8=53...(17) QG1 VAL 50 + HD3 ARG 53 OK 51 63 85 95 4.2-5.8 2.1/6970=59, 3.2/8290=57...(8) QD1 LEU 51 - HD3 ARG 53 far 0 63 0 - 7.4-9.7 Violated in 2 structures by 0.06 A. Peak 6973 from cnoeabs.peaks (2.19, 3.10, 43.53 ppm; 4.29 A): 2 out of 3 assignments used, quality = 0.97: HB VAL 26 + HD3 ARG 53 OK 95 100 95 100 3.5-6.0 6974/1.8=72, 3.0/8429=65...(17) HB VAL 49 + HD3 ARG 53 OK 44 100 45 99 4.1-6.5 2.1/6971=78, ~6968=56...(8) HG12 ILE 80 - HD3 ARG 53 far 0 63 0 - 9.9-12.7 Violated in 2 structures by 0.03 A. Peak 6974 from cnoeabs.peaks (2.18, 3.18, 43.53 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.97: HB VAL 26 + HD2 ARG 53 OK 97 97 100 100 3.4-5.7 2.1/6969=84, 3.0/8428=71...(14) HB VAL 49 - HD2 ARG 53 far 15 100 15 - 5.2-7.2 HG12 ILE 80 - HD2 ARG 81 far 4 38 10 - 5.5-9.3 HG12 ILE 80 - HD2 ARG 53 far 0 78 0 - 9.6-13.2 Violated in 19 structures by 0.57 A. Peak 6975 from cnoeabs.peaks (7.72, 0.21, 22.86 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: H LEU 58 + QD1 LEU 54 OK 100 100 100 100 3.5-4.4 7054=99, 1049/7068=65...(16) H ASN 118 + QD1 LEU 54 OK 80 96 100 84 4.5-5.8 8017/6978=39...(8) H LEU 91 - QD1 LEU 54 far 0 78 0 - 9.0-10.2 H LEU 126 - QD1 LEU 54 far 0 100 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 6976 from cnoeabs.peaks (7.58, 0.21, 22.86 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.95: H ARG 57 + QD1 LEU 54 OK 95 96 100 100 3.9-4.2 1639/3206=65...(15) H LYS 119 - QD1 LEU 54 far 0 92 0 - 6.5-7.6 H CYS 52 - QD1 LEU 54 far 0 97 0 - 6.8-7.6 H SER 113 - QD1 LEU 54 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6977 from cnoeabs.peaks (7.33, 0.21, 22.86 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + QD1 LEU 54 OK 100 100 100 100 2.3-3.4 2.5/6978=70...(18) Violated in 0 structures by 0.00 A. Peak 6978 from cnoeabs.peaks (6.79, 0.21, 22.86 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + QD1 LEU 54 OK 100 100 100 100 1.9-3.0 4664/2.1=82, 2.5/6977=65...(22) Violated in 0 structures by 0.00 A. Peak 6979 from cnoeabs.peaks (6.88, 0.21, 22.86 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 20 + QD1 LEU 54 OK 99 99 100 100 2.7-4.1 2.4/6978=86, ~4664=64...(15) Violated in 0 structures by 0.00 A. Peak 6980 from cnoeabs.peaks (7.57, 0.71, 26.03 ppm; 4.66 A): 6 out of 9 assignments used, quality = 1.00: HE3 TRP 20 + QD2 LEU 54 OK 89 90 100 99 3.5-4.5 4.3/4664=63, 4641=47...(11) H SER 113 + QD1 LEU 114 OK 79 80 100 100 5.1-5.6 7929/2.1=69...(15) HE3 TRP 20 + QD1 LEU 114 OK 74 75 100 99 3.9-4.9 ~7949=57, ~4645=50...(12) H CYS 52 + QD2 LEU 54 OK 67 99 75 90 5.5-6.6 3.6/8425=65...(4) H CYS 76 + QD1 LEU 77 OK 55 56 100 98 4.6-5.6 1479/1144=63...(12) H ARG 57 + QD2 LEU 54 OK 49 63 85 92 5.9-6.2 6976/2.1=60, 1639/4.0=36...(8) H SER 113 - QD2 LEU 54 far 0 95 0 - 6.8-7.7 H CYS 52 - QD1 LEU 114 far 0 87 0 - 7.7-9.3 H ARG 57 - QD1 LEU 114 far 0 50 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 6981 from cnoeabs.peaks (7.09, 0.71, 26.03 ppm; 4.02 A): 1 out of 9 assignments used, quality = 0.49: QD PHE 83 + QD2 LEU 54 OK 49 81 100 61 3.7-5.0 6998/249=34...(4) HZ PHE 96 - QD1 LEU 114 far 12 80 15 - 5.3-6.4 QD PHE 83 - QD1 LEU 114 far 3 65 5 - 5.4-7.2 QD PHE 40 - QD1 LEU 114 far 0 52 0 - 5.9-7.3 HZ PHE 96 - QD2 LEU 54 far 0 95 0 - 5.9-7.1 QD PHE 40 - QD2 LEU 54 far 0 65 0 - 7.8-9.8 HZ PHE 96 - QD1 LEU 77 far 0 49 0 - 9.2-10.4 H LEU 93 - QD2 LEU 54 far 0 100 0 - 9.3-11.1 QD PHE 83 - QD1 LEU 77 far 0 39 0 - 9.4-11.1 Violated in 18 structures by 0.40 A. Peak 6982 from cnoeabs.peaks (6.89, 0.71, 26.03 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: HZ3 TRP 20 + QD2 LEU 54 OK 100 100 100 100 2.3-3.1 2.4/4664=70, 6979/2.1=47...(18) HZ3 TRP 20 + QD1 LEU 114 OK 87 88 100 98 3.4-4.6 7949/2.1=67, 4821/3.1=41...(13) QE TYR 102 + QD1 LEU 77 OK 39 39 100 99 3.5-4.8 4762/2.1=54, ~4748=46...(14) HE22 GLN 103 - QD1 LEU 77 far 5 55 10 - 3.6-7.2 H LYS 46 - QD1 LEU 114 far 0 86 0 - 6.9-8.1 H LYS 46 - QD2 LEU 54 far 0 99 0 - 8.1-9.5 H LYS 46 - QD1 LEU 77 far 0 54 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6983 from cnoeabs.peaks (6.78, 0.71, 26.03 ppm; 3.87 A): 3 out of 11 assignments used, quality = 0.99: HH2 TRP 20 + QD2 LEU 54 OK 98 98 100 100 2.1-3.5 4664=98, 6978/2.1=63...(19) HD22 ASN 99 + QD1 LEU 77 OK 27 38 80 91 3.1-6.9 1.7/7681=46, 7683=43...(6) HH2 TRP 20 + QD1 LEU 114 OK 20 84 25 97 5.0-6.6 ~7949=39, 7954/4.0=34...(13) H VAL 110 - QD1 LEU 114 far 0 87 0 - 5.8-6.6 HE21 GLN 42 - QD1 LEU 114 far 0 68 0 - 6.0-9.9 H LEU 27 - QD2 LEU 54 far 0 65 0 - 6.7-7.8 QE TYR 67 - QD1 LEU 77 far 0 56 0 - 7.1-8.0 H LEU 27 - QD1 LEU 114 far 0 52 0 - 8.3-9.4 H VAL 110 - QD2 LEU 54 far 0 100 0 - 9.0-10.0 HE21 GLN 42 - QD2 LEU 54 far 0 83 0 - 9.2-12.8 HE21 GLN 42 - QD1 LEU 77 far 0 40 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6984 from cnoeabs.peaks (0.63, 0.21, 22.86 ppm; 2.99 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 26 + QD1 LEU 54 OK 96 99 100 98 2.5-3.7 8213=49, 8214/6993=32...(31) QG1 VAL 26 + QD1 LEU 54 OK 77 81 100 96 2.8-3.5 2.1/8213=33...(30) QD1 LEU 21 + QD1 LEU 54 OK 56 81 85 82 3.6-4.9 2132=24, 3.7/6991=22...(17) QD1 LEU 45 - QD1 LEU 54 far 0 96 0 - 5.3-7.2 QD1 LEU 51 - QD1 LEU 54 far 0 97 0 - 6.3-7.6 Violated in 5 structures by 0.02 A. Peak 6985 from cnoeabs.peaks (0.88, 0.21, 22.86 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.81: QD1 LEU 117 + QD1 LEU 54 OK 58 60 100 96 2.6-4.6 2.1/8013=51, ~8012=50...(12) QD2 LEU 114 + QD1 LEU 54 OK 55 63 100 88 4.0-5.0 4645/6979=27...(14) QD2 LEU 59 - QD1 LEU 54 poor 20 100 20 - 4.2-7.9 QD1 LEU 126 - QD1 LEU 54 far 9 63 15 - 5.1-12.9 QD2 LEU 126 - QD1 LEU 54 far 5 99 5 - 5.9-13.4 QD2 LEU 41 - QD1 LEU 54 far 0 98 0 - 6.2-8.4 QD1 ILE 124 - QD1 LEU 54 far 0 99 0 - 6.3-8.5 QG1 VAL 49 - QD1 LEU 54 far 0 100 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 6986 from cnoeabs.peaks (1.00, 0.21, 22.86 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 58 + QD1 LEU 54 OK 98 100 100 98 1.8-3.5 7065=62, 7063/2.1=46...(22) QD2 LEU 58 + QD1 LEU 54 OK 97 100 100 97 1.8-3.7 2.1/7065=48...(19) HB3 LEU 27 - QD1 LEU 54 far 0 98 0 - 5.7-8.7 QG1 VAL 18 - QD1 LEU 54 far 0 95 0 - 7.4-8.7 QG2 THR 95 - QD1 LEU 54 far 0 76 0 - 8.0-9.4 QD1 LEU 101 - QD1 LEU 54 far 0 96 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6987 from cnoeabs.peaks (1.47, 0.21, 22.86 ppm; 4.38 A): 3 out of 9 assignments used, quality = 1.00: HG3 ARG 57 + QD1 LEU 54 OK 96 100 100 96 2.8-5.1 1042/6976=41...(15) HG LEU 24 + QD1 LEU 54 OK 82 83 100 100 3.8-4.7 2.1/6993=97, 2.1/6463=50...(10) HB3 LEU 58 + QD1 LEU 54 OK 75 89 85 99 4.3-6.1 3.1/7065=70, 3.0/7068=65...(9) HG LEU 91 - QD1 LEU 54 far 0 85 0 - 6.4-8.5 HB3 LEU 45 - QD1 LEU 54 far 0 83 0 - 7.7-9.3 HG2 LYS 119 - QD1 LEU 54 far 0 97 0 - 8.4-10.4 HG LEU 93 - QD1 LEU 54 far 0 78 0 - 8.9-11.1 QB ALA 14 - QD1 LEU 54 far 0 100 0 - 9.0-9.9 HB2 LEU 93 - QD1 LEU 54 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6988 from cnoeabs.peaks (1.78, 0.21, 22.86 ppm; 4.64 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 117 + QD1 LEU 54 OK 96 97 100 99 3.1-5.5 7994/6978=48...(13) HG LEU 117 + QD1 LEU 54 OK 80 81 100 99 2.2-3.9 2.1/8013=55, ~8012=55...(15) HB3 ARG 57 + QD1 LEU 54 OK 59 60 100 98 2.9-4.4 3.7/6976=56, 4.2/7054=53...(12) HB3 GLU 56 - QD1 LEU 54 far 0 98 0 - 6.6-7.4 HB2 PRO 60 - QD1 LEU 54 far 0 83 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 6989 from cnoeabs.peaks (1.92, 0.21, 22.86 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.96: HG LEU 58 + QD1 LEU 54 OK 95 96 100 100 2.7-4.5 7068=73, 2.1/7065=72...(9) HB2 LEU 21 + QD1 LEU 54 OK 24 99 25 96 5.0-6.2 3.0/6991=47, 1.8/2118=26...(19) HB ILE 22 - QD1 LEU 54 far 0 97 0 - 8.1-9.1 HB3 LYS 119 - QD1 LEU 54 far 0 76 0 - 9.5-10.6 Violated in 7 structures by 0.05 A. Peak 6990 from cnoeabs.peaks (2.06, 0.21, 22.86 ppm; 4.34 A): 2 out of 8 assignments used, quality = 0.98: HB2 ARG 57 + QD1 LEU 54 OK 94 96 100 98 2.6-3.9 6073/3206=55...(12) HG LEU 21 + QD1 LEU 54 OK 74 76 100 98 3.8-5.2 4.3/6991=45, 2.1/2132=29...(17) HB2 LEU 114 - QD1 LEU 54 far 8 78 10 - 4.8-7.0 HB2 GLU 56 - QD1 LEU 54 far 0 83 0 - 6.2-6.9 HG3 PRO 60 - QD1 LEU 54 far 0 93 0 - 8.5-9.3 HB2 GLN 16 - QD1 LEU 54 far 0 85 0 - 9.0-10.7 HB3 GLN 16 - QD1 LEU 54 far 0 83 0 - 9.3-11.1 HB ILE 63 - QD1 LEU 54 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6991 from cnoeabs.peaks (3.38, 0.21, 22.86 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 21 + QD1 LEU 54 OK 99 100 100 99 3.0-4.2 6403/6993=72, 2104=35...(15) HA VAL 50 - QD1 LEU 54 far 0 99 0 - 6.3-7.7 HA2 GLY 86 - QD1 LEU 54 far 0 71 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 6992 from cnoeabs.peaks (3.59, 0.71, 26.03 ppm; 3.64 A): 2 out of 11 assignments used, quality = 0.86: HA LEU 111 + QD1 LEU 114 OK 67 70 100 96 2.2-3.1 6220/3.1=39, 8418/2.1=35...(18) HA LEU 51 + QD2 LEU 54 OK 56 63 100 90 2.4-3.8 8425=46, 6052/3.1=26...(11) HA LEU 51 - QD1 LEU 114 far 5 50 10 - 4.6-6.5 HA VAL 115 - QD1 LEU 114 far 0 47 0 - 5.5-5.9 HA GLU 75 - QD1 LEU 77 far 0 56 0 - 5.5-6.3 HA VAL 115 - QD2 LEU 54 far 0 60 0 - 5.6-7.2 HA LEU 111 - QD2 LEU 54 far 0 85 0 - 6.3-7.2 HA2 GLY 48 - QD2 LEU 54 far 0 99 0 - 6.8-9.5 HA2 GLY 48 - QD1 LEU 77 far 0 55 0 - 7.4-9.2 HA2 GLY 48 - QD1 LEU 114 far 0 87 0 - 7.6-10.1 HA2 GLY 39 - QD1 LEU 114 far 0 75 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 6993 from cnoeabs.peaks (0.06, 0.21, 22.86 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 24 + QD1 LEU 54 OK 95 100 100 95 1.8-2.3 6464=39, 2.1/6463=26...(20) Violated in 0 structures by 0.00 A. Peak 6994 from cnoeabs.peaks (0.61, 2.33, 42.10 ppm; 4.42 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 26 + HB2 LEU 54 OK 100 100 100 100 3.2-4.0 6506/3.0=78, 2.1/8239=52...(22) QG2 VAL 26 + HB2 LEU 54 OK 92 92 100 100 3.2-4.4 6510/3.0=66, 8239=55...(20) QD1 LEU 51 + HB2 LEU 54 OK 35 96 40 92 5.3-6.3 2.1/6934=65, 4.0/6052=52...(6) Violated in 0 structures by 0.00 A. Peak 6995 from cnoeabs.peaks (0.62, 3.75, 57.78 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + HA LEU 54 OK 99 100 100 99 2.6-3.4 6510=54, 2.1/6506=54...(23) QG1 VAL 26 + HA LEU 54 OK 98 99 100 99 1.9-2.1 6506=68, 2.1/6510=47...(25) QD1 LEU 45 - HA LEU 54 far 0 71 0 - 7.2-9.2 QD1 LEU 51 - HA LEU 54 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 6997 from cnoeabs.peaks (3.55, 0.21, 22.86 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 118 + QD1 LEU 54 OK 98 100 100 98 4.2-5.5 4648/6977=74...(10) HA LEU 51 + QD1 LEU 54 OK 96 96 100 100 4.5-5.6 8425/2.1=86, 6052/3.1=75...(12) HD2 PRO 60 - QD1 LEU 54 far 0 100 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 6999 from cnoeabs.peaks (8.66, 4.06, 57.73 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H LEU 59 + HA LEU 55 OK 100 100 100 100 3.4-4.1 7071=95, 271/8573=73...(16) H LEU 117 - HA LEU 55 far 0 100 0 - 8.3-9.2 H VAL 120 - HA LEU 55 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 7000 from cnoeabs.peaks (7.10, 4.06, 57.73 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 83 + HA LEU 55 OK 90 90 100 100 3.7-4.8 6998/3.0=73, 7003/4.0=68...(10) H LEU 93 - HA LEU 55 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 7001 from cnoeabs.peaks (7.10, 2.00, 41.36 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 83 + HB2 LEU 55 OK 96 97 100 100 2.4-4.2 7002/1.8=74, 7003/3.1=60...(9) QD PHE 40 + HB2 LEU 41 OK 50 51 100 97 3.9-5.7 4.5/944=48, 6765/3.0=34...(16) HZ PHE 96 - HB2 LEU 41 far 0 42 0 - 7.8-9.5 QD PHE 83 - HB2 LEU 41 far 0 59 0 - 9.0-10.7 HZ PHE 96 - HB2 LEU 55 far 0 76 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7002 from cnoeabs.peaks (7.11, 1.72, 41.36 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 83 + HB3 LEU 55 OK 99 100 100 99 1.9-2.8 6998/1027=56...(12) H LEU 93 - HB3 LEU 55 far 0 78 0 - 8.7-11.1 QD PHE 83 - HB3 LEU 77 far 0 94 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 7003 from cnoeabs.peaks (7.09, 0.94, 23.76 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.73: QD PHE 83 + QD1 LEU 55 OK 73 78 100 93 1.9-3.7 8640/2.1=42, 7000/4.0=27...(12) QD PHE 83 - QD1 LEU 117 poor 10 41 100 25 3.6-5.0 7000/3224=11...(5) H LEU 93 - QD1 LEU 117 far 0 61 0 - 5.1-7.0 H LEU 93 - QD1 LEU 55 far 0 100 0 - 6.1-8.8 HE ARG 92 - QD1 LEU 55 far 0 92 0 - 7.1-13.4 HZ PHE 96 - QD1 LEU 55 far 0 96 0 - 7.2-9.6 HZ PHE 96 - QD1 LEU 117 far 0 54 0 - 8.0-9.2 QD PHE 83 - QG2 VAL 49 far 0 65 0 - 8.2-10.1 HE ARG 92 - QD1 LEU 117 far 0 51 0 - 9.0-12.2 HZ PHE 96 - QG2 VAL 49 far 0 82 0 - 9.5-11.0 Violated in 1 structures by 0.01 A. Peak 7004 from cnoeabs.peaks (7.13, 0.85, 26.09 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.93: QD PHE 83 + QD2 LEU 55 OK 93 96 100 98 2.0-4.6 3.7/8354=58, 7002/3.1=53...(11) QD PHE 83 - QD1 LEU 59 poor 16 53 65 48 4.1-8.7 7002/3239=17...(8) HE ARG 92 - QD1 LEU 59 far 0 44 0 - 6.6-10.8 HE ARG 53 - QD2 LEU 55 far 0 97 0 - 8.3-10.9 HE ARG 92 - QD2 LEU 55 far 0 85 0 - 8.8-13.8 Violated in 5 structures by 0.07 A. Peak 7005 from cnoeabs.peaks (8.30, 0.85, 26.09 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: H CYS 87 + QD2 LEU 55 OK 99 99 100 100 2.7-5.2 7528=57, 1489/7508=51...(17) H THR 62 + QD2 LEU 55 OK 48 60 95 85 3.3-5.7 4.0/7117=35, 3.0/7101=33...(9) H CYS 87 + QD1 LEU 59 OK 26 57 55 83 3.3-7.3 3.0/7533=34, 7528=25...(13) H THR 62 - QD1 LEU 59 far 0 29 0 - 5.8-7.2 H GLY 125 - QD1 LEU 59 far 0 35 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 7007 from cnoeabs.peaks (0.72, 4.06, 57.73 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 54 + HA LEU 55 OK 98 98 100 100 4.4-4.8 2.1/7010=77, 249/3.0=73...(16) QD1 LEU 91 - HA LEU 55 poor 14 63 80 29 4.2-7.7 8372/7009=13...(4) QD1 LEU 114 - HA LEU 55 far 0 99 0 - 8.1-9.9 QG1 VAL 66 - HA LEU 55 far 0 83 0 - 9.5-11.2 Violated in 6 structures by 0.02 A. Peak 7008 from cnoeabs.peaks (0.20, 4.06, 57.73 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 54 + HA LEU 55 OK 98 98 100 100 3.4-3.9 2.1/7010=84, 5625/3.0=73...(19) QD2 LEU 21 + HA LEU 55 OK 38 63 75 81 5.9-6.7 248/3.0=32, 3203/7010=27...(7) Violated in 0 structures by 0.00 A. Peak 7009 from cnoeabs.peaks (1.12, 4.06, 57.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 117 + HA LEU 55 OK 89 96 100 93 2.7-5.6 8012/7007=35...(19) QG2 THR 62 - HA LEU 55 far 0 93 0 - 6.0-7.1 QG2 VAL 120 - HA LEU 55 far 0 100 0 - 6.1-7.6 QG2 VAL 50 - HA LEU 55 far 0 96 0 - 9.6-10.3 Violated in 2 structures by 0.10 A. Peak 7010 from cnoeabs.peaks (1.27, 4.06, 57.73 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 54 + HA LEU 55 OK 97 97 100 100 2.9-3.3 247/3.0=70, 2.1/7007=62...(15) QG2 THR 116 - HA LEU 55 far 0 100 0 - 9.0-10.4 QG2 ILE 80 - HA LEU 55 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7011 from cnoeabs.peaks (1.40, 4.06, 57.73 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.96: HG LEU 59 + HA LEU 55 OK 84 99 90 93 4.1-6.3 3410/7071=49...(12) QG2 THR 121 + HA LEU 55 OK 74 85 95 92 4.2-6.5 8014/7009=46...(11) HB2 LEU 51 - HA LEU 55 far 0 73 0 - 6.7-9.5 QB ALA 122 - HA LEU 55 far 0 89 0 - 9.3-11.8 HB3 LEU 93 - HA LEU 55 far 0 95 0 - 9.9-13.3 Violated in 5 structures by 0.02 A. Peak 7012 from cnoeabs.peaks (1.49, 4.06, 57.73 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.60: HB3 LEU 58 + HA LEU 55 OK 60 100 60 100 3.9-6.1 7058=100, 1.8/7057=69...(10) HG3 ARG 57 - HA LEU 55 poor 15 73 20 - 4.8-7.6 HG LEU 91 - HA LEU 55 far 5 100 5 - 5.8-8.2 HB2 LEU 24 - HA LEU 55 far 0 92 0 - 7.6-8.9 HB3 LEU 114 - HA LEU 55 far 0 98 0 - 8.2-10.3 HB2 LEU 93 - HA LEU 55 far 0 68 0 - 9.3-12.4 HG LEU 93 - HA LEU 55 far 0 100 0 - 9.5-12.1 Violated in 18 structures by 1.34 A. Peak 7013 from cnoeabs.peaks (3.92, 0.85, 26.09 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: HB THR 62 + QD2 LEU 55 OK 100 100 100 100 1.9-4.0 7106/2.1=64, 2.1/7117=58...(17) HB THR 62 + QD1 LEU 59 OK 57 59 100 97 3.8-5.8 7104=46, ~7116=43...(12) HA ARG 85 - QD2 LEU 55 far 0 93 0 - 6.0-8.2 HA ARG 85 - QD1 LEU 59 far 0 50 0 - 7.1-10.8 HB THR 95 - QD2 LEU 55 far 0 63 0 - 8.3-10.6 HB THR 95 - QD1 LEU 59 far 0 30 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 7014 from cnoeabs.peaks (3.73, 0.85, 26.09 ppm; 3.51 A): 4 out of 8 assignments used, quality = 0.98: HA3 GLY 86 + QD2 LEU 55 OK 91 95 100 96 2.0-4.5 1.8/7015=51, 3.0/7508=46...(11) HA CYS 87 + QD2 LEU 55 OK 47 76 70 89 3.0-5.9 7534/2.1=45, 7533=32...(13) HB3 SER 90 + QD1 LEU 59 OK 45 59 95 80 2.8-5.4 7579=50, 1.8/7575=27...(7) HA CYS 87 + QD1 LEU 59 OK 23 38 80 77 2.1-5.4 7533=35, 6166/7575=18...(14) HA3 GLY 86 - QD1 LEU 59 poor 18 51 35 - 3.5-7.6 HB3 SER 90 - QD2 LEU 55 poor 10 100 25 39 4.1-6.4 7578/7117=21...(6) HA LEU 54 - QD2 LEU 55 far 0 95 0 - 6.1-7.0 HA LEU 54 - QD1 LEU 59 far 0 51 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 7015 from cnoeabs.peaks (3.38, 0.85, 26.09 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.82: HA2 GLY 86 + QD2 LEU 55 OK 82 83 100 100 1.9-4.9 7511=70, 3.0/7508=67...(12) HA2 GLY 86 - QD1 LEU 59 poor 17 42 40 - 4.1-7.9 HA VAL 50 - QD2 LEU 55 far 0 100 0 - 8.4-9.4 HA LEU 21 - QD1 LEU 59 far 0 57 0 - 9.7-12.5 HA LEU 21 - QD2 LEU 55 far 0 99 0 - 9.9-11.2 Violated in 9 structures by 0.13 A. Peak 7016 from cnoeabs.peaks (2.27, 0.85, 26.09 ppm; 4.91 A): 3 out of 5 assignments used, quality = 0.93: HB2 CYS 87 + QD2 LEU 55 OK 68 100 70 97 4.2-7.0 ~7534=55, 3.6/7528=45...(11) HG2 GLU 56 + QD2 LEU 55 OK 64 78 100 81 2.2-5.3 1035/4.8=43, 8501/2.1=25...(10) HB2 CYS 87 + QD1 LEU 59 OK 43 59 85 85 3.4-7.0 3.0/7533=46, ~7086=28...(12) HG2 GLU 56 - QD1 LEU 59 far 0 39 0 - 6.5-8.1 HG3 GLU 94 - QD1 LEU 59 far 0 59 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 7017 from cnoeabs.peaks (4.14, 0.85, 26.09 ppm; 3.88 A): 3 out of 11 assignments used, quality = 1.00: HA PHE 83 + QD2 LEU 55 OK 100 100 100 100 1.9-4.1 8354=100, 8355/2.1=40...(10) HA GLU 56 + QD2 LEU 55 OK 63 73 100 86 2.4-4.7 ~254=32, ~252=25...(13) HA ILE 63 + QD2 LEU 55 OK 55 99 95 59 3.2-5.9 3504/3259=22...(7) HA PHE 83 - QD1 LEU 59 far 6 59 10 - 5.1-8.8 HA GLU 56 - QD1 LEU 59 far 2 36 5 - 5.3-6.1 HA ILE 124 - QD1 LEU 59 far 0 58 0 - 6.1-9.8 HA ILE 63 - QD1 LEU 59 far 0 57 0 - 6.8-9.2 HB2 SER 113 - QD1 LEU 59 far 0 56 0 - 8.4-13.0 HB2 SER 113 - QD2 LEU 55 far 0 99 0 - 8.5-11.4 HA SER 78 - QD2 LEU 55 far 0 76 0 - 8.9-11.6 HB3 SER 78 - QD2 LEU 55 far 0 87 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 7018 from cnoeabs.peaks (7.61, 0.94, 23.76 ppm; 4.37 A): 3 out of 8 assignments used, quality = 0.99: H GLU 56 + QD1 LEU 55 OK 96 96 100 100 3.7-4.9 4.8=75, 254/2.1=73...(17) H ARG 57 + QD1 LEU 55 OK 55 90 65 94 5.2-6.3 1637/4.0=47, 1638/4.6=33...(15) H LYS 119 + QD1 LEU 117 OK 48 53 100 91 4.5-5.6 1788/3.8=42, 8029=36...(8) H ARG 57 - QD1 LEU 117 poor 17 49 35 - 5.5-7.7 H GLU 56 - QD1 LEU 117 far 5 54 10 - 5.6-7.2 H GLU 56 - QG2 VAL 49 far 0 82 0 - 7.3-10.1 H LYS 119 - QD1 LEU 55 far 0 95 0 - 8.0-11.4 H ARG 57 - QG2 VAL 49 far 0 76 0 - 8.7-11.7 Violated in 1 structures by 0.00 A. Peak 7019 from cnoeabs.peaks (7.72, 0.94, 23.76 ppm; 4.05 A): 4 out of 11 assignments used, quality = 0.90: H SER 90 + QD1 LEU 55 OK 56 100 95 59 3.7-6.1 1719/7534=34...(7) H ASN 118 + QD1 LEU 117 OK 50 51 100 99 3.5-4.5 599/3.1=57, 3.6/5135=44...(12) H LEU 58 + QD1 LEU 55 OK 37 100 50 75 4.6-6.6 8573/4.0=48, 271/8499=22...(8) H LEU 58 + QD1 LEU 117 OK 30 61 90 55 4.4-6.4 8573/3224=20...(7) H LEU 91 - QD1 LEU 55 poor 17 71 80 31 3.5-6.6 6165/7534=20...(5) H LEU 91 - QD1 LEU 117 lone 4 36 85 12 4.6-5.8 4.0/3250=8, 1221/7606=3 H SER 90 - QD1 LEU 117 far 0 61 0 - 6.2-7.5 H ASN 118 - QD1 LEU 55 far 0 92 0 - 6.7-9.6 H LEU 126 - QD1 LEU 117 far 0 60 0 - 7.9-12.2 H LEU 126 - QD1 LEU 55 far 0 100 0 - 9.5-16.7 H LEU 111 - QD1 LEU 117 far 0 41 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 7020 from cnoeabs.peaks (7.73, 0.85, 26.09 ppm; 4.73 A): 5 out of 9 assignments used, quality = 0.96: H LEU 58 + QD1 LEU 59 OK 52 54 100 95 3.9-5.9 271/4.6=65, 7052=34...(14) H SER 90 + QD1 LEU 59 OK 48 54 95 93 3.7-6.4 3.8/7579=38, 3.8/7575=27...(18) H SER 90 + QD2 LEU 55 OK 47 97 55 88 5.1-7.1 7567/7117=37...(11) H LEU 91 + QD1 LEU 59 OK 44 50 100 88 3.0-5.1 4.4/7579=33, 3.6/7572=24...(17) H LEU 58 + QD2 LEU 55 OK 42 97 50 86 4.3-6.8 8573/4.0=62, 271/1057=26...(8) H LEU 91 - QD2 LEU 55 poor 14 93 30 49 5.1-7.7 6165/7533=13...(9) H LEU 126 - QD1 LEU 59 far 3 56 5 - 6.2-12.5 H ASN 118 - QD1 LEU 59 far 0 58 0 - 6.4-9.7 H ASN 118 - QD2 LEU 55 far 0 100 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 7022 from cnoeabs.peaks (1.61, 4.17, 57.27 ppm; 4.74 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 63 + HA GLU 56 OK 99 99 100 100 3.3-4.2 1070/8302=55...(22) HB2 LEU 59 + HA GLU 56 OK 79 92 100 86 3.8-5.0 3.7/7070=66, 7021/2.9=21...(9) HG2 ARG 57 - HA GLU 56 poor 19 60 40 79 5.3-7.8 1041/3.6=39, ~3323=13...(13) HG2 ARG 53 - HA GLU 56 far 0 100 0 - 7.3-8.9 HG LEU 126 - HA GLU 56 far 0 93 0 - 8.1-19.6 HB3 LEU 126 - HA GLU 56 far 0 99 0 - 8.2-21.6 HB2 LEU 126 - HA GLU 56 far 0 99 0 - 8.9-19.9 Violated in 0 structures by 0.00 A. Peak 7023 from cnoeabs.peaks (3.91, 4.17, 57.27 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.99: HB THR 62 + HA GLU 56 OK 94 99 100 95 4.1-4.8 1064/8299=55...(11) HA ARG 53 + HA GLU 56 OK 83 85 100 98 4.9-5.7 1635/2.9=61, 6069/3.0=50...(14) Violated in 0 structures by 0.00 A. Peak 7024 from cnoeabs.peaks (4.47, 4.17, 57.27 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 60 + HA GLU 56 OK 94 100 100 94 1.9-2.7 278/8301=42...(13) HA SER 90 - HA GLU 56 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 7025 from cnoeabs.peaks (0.77, 2.25, 35.00 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 63 + HG2 GLU 56 OK 99 99 100 100 3.5-5.1 7026/1.8=51...(24) QG2 VAL 66 + HG2 GLU 56 OK 68 99 90 76 4.4-7.2 8509=35, 7026/1.8=33...(8) QD1 LEU 91 - HG2 GLU 56 far 0 76 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 7026 from cnoeabs.peaks (0.77, 2.31, 35.00 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 63 + HG3 GLU 56 OK 99 99 100 100 3.5-4.7 1069/8303=52...(25) QG2 VAL 66 + HG3 GLU 56 OK 64 99 95 68 4.2-6.7 7025/1.8=31, 8436=19...(8) QD1 LEU 91 - HG3 GLU 56 far 0 76 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 7027 from cnoeabs.peaks (0.92, 2.04, 29.53 ppm; 4.61 A): 3 out of 21 assignments used, quality = 0.93: QD1 ILE 63 + HB2 GLU 56 OK 88 89 100 99 4.4-5.2 2.1/3270=35, 255/1033=32...(27) QD1 LEU 41 + HB3 GLU 38 OK 25 40 65 97 3.7-7.9 ~6005=37, ~6008=32...(16) QD1 LEU 55 + HB2 GLU 56 OK 23 97 25 94 5.9-6.8 4.8/1033=57, 7029/3.0=30...(15) QD2 LEU 27 - HB3 ARG 53 poor 16 65 25 - 4.8-9.3 HB2 GLN 42 - HB3 GLU 38 poor 15 41 65 58 5.3-8.1 ~6007=15, 6708/3.0=14...(7) QG2 VAL 49 - HB3 ARG 53 far 6 64 10 - 3.6-8.1 QD1 LEU 27 - HB3 ARG 53 lone 1 65 45 4 5.0-7.7 6287/8431=3 QD1 ILE 63 - HB3 ARG 53 far 0 51 0 - 6.2-7.5 QG2 VAL 49 - HB2 GLU 56 far 0 100 0 - 6.7-10.4 QD1 ILE 63 - HB3 ARG 81 far 0 79 0 - 6.7-9.0 QD1 LEU 55 - HB3 ARG 53 far 0 59 0 - 7.3-8.8 QD1 LEU 55 - HB3 ARG 81 far 0 88 0 - 7.4-10.7 QD1 LEU 117 - HB2 GLU 56 far 0 92 0 - 7.5-9.1 QG2 VAL 115 - HB3 GLU 38 far 0 43 0 - 7.9-10.0 QD1 LEU 41 - HB3 ARG 53 far 0 62 0 - 8.2-14.3 QD1 LEU 126 - HB2 GLU 56 far 0 90 0 - 8.3-18.8 QD1 LEU 117 - HB3 ARG 53 far 0 54 0 - 8.5-10.3 QD2 LEU 27 - HB2 GLU 56 far 0 100 0 - 8.9-12.1 QD1 LEU 27 - HB2 GLU 56 far 0 100 0 - 9.0-12.0 QD2 LEU 27 - HB3 GLU 38 far 0 43 0 - 9.4-11.4 QG2 ILE 22 - HB3 ARG 53 far 0 65 0 - 9.5-10.4 Violated in 7 structures by 0.05 A. Peak 7028 from cnoeabs.peaks (0.76, 2.04, 29.53 ppm; 4.55 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 63 + HB2 GLU 56 OK 99 99 100 99 5.0-6.0 7030/1033=47...(24) QD1 LEU 84 + HB3 ARG 81 OK 91 91 100 100 3.4-4.4 7433/3.0=81, 7431/4.0=41...(19) QG2 VAL 66 + HB2 GLU 56 OK 30 87 55 64 4.6-6.9 7026/3.0=20, 7025/3.0=20...(8) QD2 LEU 111 + HB3 GLU 38 OK 26 28 95 98 2.9-7.2 ~7910=50, 6709/3.0=40...(17) QG2 VAL 66 - HB3 ARG 53 poor 8 50 70 23 5.1-7.2 7187/3.0=11, 7192/8492=6...(5) HG LEU 111 - HB3 GLU 38 far 2 42 5 - 5.7-8.8 QG2 VAL 66 - HB3 ARG 81 far 0 77 0 - 6.5-9.8 QG2 ILE 63 - HB3 ARG 53 far 0 63 0 - 7.1-8.2 QG2 ILE 63 - HB3 ARG 81 far 0 92 0 - 7.6-9.9 QD1 LEU 91 - HB2 GLU 56 far 0 97 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 7029 from cnoeabs.peaks (0.93, 4.17, 57.27 ppm; 4.82 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 55 + HA GLU 56 OK 99 100 100 99 4.3-5.3 ~254=50, ~252=43...(18) QD1 ILE 63 + HA GLU 56 OK 96 97 100 100 3.8-5.3 5.0/8302=44, 7027/3.0=40...(26) QD1 LEU 117 - HA GLU 56 far 0 81 0 - 6.3-8.0 QD1 LEU 126 - HA GLU 56 far 0 78 0 - 6.9-17.1 QG2 ILE 124 - HA GLU 56 far 0 63 0 - 8.8-12.4 QG2 VAL 49 - HA GLU 56 far 0 97 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 7034 from cnoeabs.peaks (0.63, 2.07, 29.15 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 26 + HB2 ARG 57 OK 100 100 100 100 4.5-5.8 6510/6073=52, 6502=46...(24) QG1 VAL 26 + HB2 ARG 57 OK 90 90 100 100 2.6-4.5 7032/1039=61...(23) QD1 LEU 45 - HB3 GLU 38 far 0 81 0 - 6.6-9.0 QD1 LEU 21 - HB2 ARG 57 far 0 68 0 - 7.0-8.3 QD1 LEU 45 - HB2 ARG 57 far 0 89 0 - 9.3-11.7 QD1 LEU 21 - HB3 GLU 38 far 0 61 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7035 from cnoeabs.peaks (0.61, 4.11, 56.72 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 26 + HA ARG 57 OK 100 100 100 100 4.3-5.5 7032/3.0=72, 8220/3.6=58...(18) QD1 LEU 51 + HA ALA 98 OK 52 62 100 84 4.5-5.6 7403/7410=56...(9) QG2 VAL 26 - HA ARG 57 far 5 97 5 - 6.1-7.2 Violated in 2 structures by 0.02 A. Peak 7036 from cnoeabs.peaks (0.62, 1.81, 29.15 ppm; 4.10 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 26 + HB3 ARG 57 OK 99 99 100 100 2.8-4.6 8220/3.0=52, 7032/3.7=49...(25) QG2 VAL 26 + HB3 ARG 57 OK 69 100 70 100 4.0-6.1 6510/6075=45...(23) QG1 VAL 26 + HB3 GLU 56 OK 26 42 70 89 5.0-6.2 7032/4.6=40, 8217/1.8=36...(9) QG2 VAL 26 - HB3 GLU 56 far 0 44 0 - 7.3-8.6 QD1 LEU 51 - HB3 GLU 56 far 0 45 0 - 9.6-11.4 Violated in 2 structures by 0.01 A. Peak 7037 from cnoeabs.peaks (0.97, 1.81, 29.15 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.73: QD2 LEU 58 + HB3 ARG 57 OK 66 71 100 93 2.2-4.6 4.8/266=64, 8404=33...(11) QD1 ILE 63 + HB3 GLU 56 OK 22 22 100 100 3.6-6.3 ~3528=30, ~3270=30...(26) QD2 LEU 58 - HB3 GLU 56 poor 9 26 90 39 5.5-8.1 7031/4.6=21, 8196/3.0=21 QD1 ILE 63 - HB3 ARG 57 far 0 63 0 - 7.6-9.7 QG2 ILE 124 - HB3 ARG 57 far 0 97 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 7038 from cnoeabs.peaks (1.01, 4.11, 56.72 ppm; 4.64 A): 4 out of 6 assignments used, quality = 0.99: QD2 LEU 58 + HA ARG 57 OK 88 93 100 94 4.1-5.3 3375/3.6=68, 8404/3.0=36...(10) QD1 LEU 58 + HA ARG 57 OK 73 99 80 92 3.7-6.7 3382/3.6=47, 7031/3.0=27...(11) QD1 LEU 101 + HA ALA 98 OK 40 43 100 94 5.1-6.1 4.7/1729=36, 2.1/7717=35...(15) QD2 LEU 101 + HA ALA 98 OK 38 40 100 96 3.3-4.7 7401/7410=42...(16) QD1 LEU 101 - HA ASN 108 far 0 27 0 - 7.8-8.4 QD2 LEU 101 - HA ASN 108 far 0 25 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 7039 from cnoeabs.peaks (0.64, 1.47, 27.21 ppm; 3.78 A): 2 out of 5 assignments used, quality = 0.95: QD2 LEU 24 + HG3 ARG 57 OK 82 83 100 99 1.9-5.2 ~7041=37, 6469/2.9=36...(22) QG2 VAL 26 + HG3 ARG 57 OK 73 87 85 99 3.0-6.5 ~8220=37, 2.1/8221=30...(25) QD1 LEU 21 - HG3 ARG 57 far 0 97 0 - 6.4-9.8 QD1 LEU 45 - HG3 ARG 57 far 0 100 0 - 9.0-13.2 QD1 LEU 51 - HG3 ARG 57 far 0 81 0 - 9.5-12.8 Violated in 2 structures by 0.02 A. Peak 7040 from cnoeabs.peaks (0.63, 1.58, 27.21 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.99: QG1 VAL 26 + HG2 ARG 57 OK 93 93 100 100 2.0-4.5 8220=55, 7032/1041=37...(26) QG2 VAL 26 + HG2 ARG 57 OK 89 100 90 99 3.4-6.2 2.1/8220=52...(22) QD1 LEU 21 - HG2 ARG 57 far 0 63 0 - 5.9-9.0 QG1 VAL 26 - HG LEU 126 far 0 68 0 - 8.4-18.2 QD1 LEU 45 - HG2 ARG 57 far 0 85 0 - 8.9-12.3 QG2 VAL 26 - HG LEU 126 far 0 78 0 - 9.4-18.1 QD1 LEU 51 - HG2 ARG 57 far 0 100 0 - 9.7-12.5 Violated in 4 structures by 0.08 A. Peak 7041 from cnoeabs.peaks (0.06, 1.58, 27.21 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 24 + HG2 ARG 57 OK 100 100 100 100 2.1-4.3 2233/1.8=45...(20) QD1 LEU 24 - HG LEU 126 far 8 78 10 - 5.5-14.2 QD1 LEU 24 - HG12 ILE 124 far 0 55 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 7042 from cnoeabs.peaks (0.62, 3.31, 41.83 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 26 + HD2 ARG 57 OK 98 98 100 100 2.9-5.5 8220/2.9=55, 7043/1.8=45...(21) QG2 VAL 26 + HD2 ARG 57 OK 49 100 50 99 4.7-7.0 ~8220=36, 7043/1.8=35...(19) Violated in 5 structures by 0.16 A. Peak 7043 from cnoeabs.peaks (0.61, 3.12, 41.83 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 26 + HD3 ARG 57 OK 100 100 100 100 1.9-4.3 8220/2.9=52, 6507=49...(28) QG2 VAL 26 + HD3 ARG 57 OK 77 97 80 99 3.8-6.2 2.1/6507=40, ~8220=33...(22) Violated in 1 structures by 0.00 A. Peak 7045 from cnoeabs.peaks (7.26, 3.31, 41.83 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.7-2.9 2.9=100 H VAL 26 - HD2 ARG 57 poor 19 97 20 - 4.9-7.8 HD1 TRP 20 - HD2 ARG 57 far 0 68 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 7046 from cnoeabs.peaks (6.72, 3.31, 41.83 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 7047 from cnoeabs.peaks (7.25, 3.12, 41.83 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.99: HE ARG 57 + HD3 ARG 57 OK 98 98 100 100 2.3-2.9 2.9=100 H VAL 26 + HD3 ARG 57 OK 47 100 70 68 3.3-6.8 4.0/6507=26...(7) Violated in 0 structures by 0.00 A. Peak 7048 from cnoeabs.peaks (6.78, 0.99, 21.76 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.95: HH2 TRP 20 + QD2 LEU 58 OK 95 96 100 100 2.9-5.4 7050/2.1=76, ~7049=58...(13) H LEU 27 - QG1 VAL 18 far 6 63 10 - 6.0-7.4 HZ PHE 107 - QG1 VAL 18 far 3 55 5 - 6.3-8.3 H LEU 27 - QD2 LEU 58 far 0 73 0 - 8.0-10.7 HE21 GLN 42 - QG1 VAL 18 far 0 78 0 - 9.5-12.4 HH2 TRP 20 - QG1 VAL 18 far 0 85 0 - 9.8-10.7 Violated in 4 structures by 0.05 A. Peak 7049 from cnoeabs.peaks (7.32, 1.00, 25.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HZ2 TRP 20 + QD1 LEU 58 OK 98 98 100 100 1.9-3.2 2.5/7050=64, 4652=47...(19) Violated in 0 structures by 0.00 A. Peak 7050 from cnoeabs.peaks (6.79, 1.00, 25.81 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + QD1 LEU 58 OK 100 100 100 100 2.7-4.1 2.5/7049=70...(17) Violated in 0 structures by 0.00 A. Peak 7051 from cnoeabs.peaks (8.29, 0.99, 21.76 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.97: H TRP 20 + QG1 VAL 18 OK 85 89 100 96 4.3-5.2 3.6/6372=63, 4.6/50=54...(10) H ILE 22 + QG1 VAL 18 OK 78 81 100 97 3.6-5.2 1565/6372=51...(9) H CYS 87 - QD2 LEU 58 far 9 87 10 - 5.7-9.6 H ILE 22 - QD2 LEU 58 far 0 92 0 - 8.2-11.4 H TRP 20 - QD2 LEU 58 far 0 98 0 - 8.4-11.7 Violated in 1 structures by 0.00 A. Peak 7055 from cnoeabs.peaks (0.77, 4.25, 56.62 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.88: QG2 ILE 63 + HA GLU 64 OK 75 75 100 100 3.8-4.0 7145=97, 295/2.9=69...(17) QD2 LEU 93 + HA GLU 94 OK 51 55 95 98 4.0-5.9 463/3.0=56, ~464=40...(15) QG2 VAL 66 - HA GLU 64 far 0 82 0 - 6.3-7.6 QD1 LEU 91 - HA LEU 58 far 0 63 0 - 6.4-8.9 QD1 LEU 84 - HA GLU 94 far 0 43 0 - 7.2-8.4 QD1 LEU 91 - HA GLU 94 far 0 36 0 - 7.2-9.6 QD2 LEU 93 - HA LEU 58 far 0 89 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 7056 from cnoeabs.peaks (0.86, 1.87, 43.52 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.89: QD1 LEU 59 + HB2 LEU 58 OK 80 83 100 96 2.8-6.1 4.6/5646=53, 2.1/8304=42...(14) QD2 LEU 59 + HB2 LEU 58 OK 47 83 60 95 3.2-6.7 4.6/5646=53, 2.1/8304=42...(12) QD2 LEU 126 - HB2 LEU 58 poor 19 97 90 21 2.3-12.5 5417/1047=12...(3) QD1 ILE 124 - HB2 LEU 58 poor 16 71 80 28 3.4-6.8 8120/8090=24, 3416/8304=5 QD2 LEU 55 - HB2 LEU 58 far 5 93 5 - 5.3-8.7 QD2 LEU 114 - HB2 LEU 58 far 0 97 0 - 9.1-10.5 Violated in 14 structures by 0.26 A. Peak 7057 from cnoeabs.peaks (4.07, 1.87, 43.52 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.64: HA LEU 55 + HB2 LEU 58 OK 64 98 65 100 5.6-6.6 7012/1.8=84...(8) HA VAL 120 - HB2 LEU 58 far 0 89 0 - 8.1-11.4 Violated in 20 structures by 1.46 A. Peak 7058 from cnoeabs.peaks (4.05, 1.49, 43.52 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.35: HA LEU 55 + HB3 LEU 58 OK 35 100 35 100 3.9-6.1 7012=96, 7057/1.8=61...(9) HA VAL 120 - HB2 LEU 93 far 0 24 0 - 6.3-8.7 HA VAL 120 - HB3 LEU 58 far 0 60 0 - 7.3-10.3 HA LEU 55 - HB2 LEU 24 far 0 55 0 - 7.6-8.9 HA SER 112 - HB2 LEU 93 far 0 49 0 - 8.4-10.8 HA LEU 55 - HB2 LEU 93 far 0 50 0 - 9.3-12.4 Violated in 19 structures by 1.40 A. Peak 7059 from cnoeabs.peaks (4.06, 0.99, 21.76 ppm; 4.88 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 55 + QD2 LEU 58 OK 100 100 100 100 1.9-5.4 7060/2.1=90, 7058/3.1=74...(13) HA GLN 16 + QG1 VAL 18 OK 44 55 95 84 5.6-6.4 1550/50=45, 5960/826=38...(7) HD3 PRO 37 - QG1 VAL 18 far 4 79 5 - 6.0-8.0 HA LYS 31 - QG1 VAL 18 far 0 65 0 - 7.0-9.7 HA SER 44 - QG1 VAL 18 far 0 89 0 - 7.2-8.9 HA VAL 120 - QD2 LEU 58 far 0 76 0 - 7.4-9.6 Violated in 1 structures by 0.01 A. Peak 7060 from cnoeabs.peaks (4.06, 1.00, 25.81 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 55 + QD1 LEU 58 OK 99 100 100 100 2.9-4.3 7058/3.1=56, 8292=53...(14) HA VAL 120 - QD1 LEU 58 far 0 76 0 - 6.8-9.1 Violated in 1 structures by 0.01 A. Peak 7061 from cnoeabs.peaks (1.76, 1.00, 25.81 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.96: HG LEU 117 + QD1 LEU 58 OK 93 100 100 93 1.9-4.5 7996/7050=40, 8011=30...(14) HB2 LEU 117 + QD1 LEU 58 OK 45 95 55 86 2.6-6.4 7994/7050=33...(14) HB2 LEU 91 - QD1 LEU 58 far 0 68 0 - 6.5-9.7 HB2 ARG 53 - QD1 LEU 58 far 0 85 0 - 6.6-9.9 Violated in 1 structures by 0.01 A. Peak 7062 from cnoeabs.peaks (1.39, 1.00, 25.81 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.98: QG2 THR 121 + QD1 LEU 58 OK 97 99 100 99 1.8-3.7 ~8748=35, 2.1/8749=35...(21) HG LEU 59 + QD1 LEU 58 OK 37 89 50 82 3.1-6.5 3410/5650=23...(15) QB ALA 122 - QD1 LEU 58 far 0 63 0 - 5.1-7.2 HB2 LEU 27 - QD1 LEU 58 far 0 96 0 - 8.6-12.2 HB3 LEU 93 - QD1 LEU 58 far 0 100 0 - 8.6-12.0 Violated in 2 structures by 0.01 A. Peak 7063 from cnoeabs.peaks (1.28, 1.00, 25.81 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 54 + QD1 LEU 58 OK 98 100 100 98 2.5-4.9 2.1/7065=75, ~7068=36...(11) QG2 THR 116 - QD1 LEU 58 far 0 99 0 - 6.1-8.7 QG2 THR 19 - QD1 LEU 58 far 0 83 0 - 8.2-10.5 Violated in 10 structures by 0.23 A. Peak 7064 from cnoeabs.peaks (0.68, 1.00, 25.81 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 24 + QD1 LEU 58 OK 85 85 100 100 2.0-5.3 2.1/7066=58, ~7067=51...(18) QD2 LEU 54 + QD1 LEU 58 OK 71 71 100 100 3.3-4.9 2.1/7065=83, 2.1/7063=76...(12) QD1 LEU 21 - QD1 LEU 58 far 0 63 0 - 5.8-8.2 QG1 VAL 66 - QD1 LEU 58 far 0 93 0 - 9.9-12.0 Violated in 3 structures by 0.03 A. Peak 7065 from cnoeabs.peaks (0.20, 1.00, 25.81 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 54 + QD1 LEU 58 OK 91 92 100 99 1.8-3.5 2.1/7063=60, 6986=46...(22) Violated in 1 structures by 0.00 A. Peak 7066 from cnoeabs.peaks (0.05, 1.00, 25.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 24 + QD1 LEU 58 OK 95 95 100 100 1.8-4.8 7067/2.1=93...(18) Violated in 1 structures by 0.01 A. Peak 7067 from cnoeabs.peaks (0.05, 0.99, 21.76 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 24 + QD2 LEU 58 OK 98 99 100 99 2.2-4.8 6465=49, 7066/2.1=40...(16) QD1 LEU 24 - QG1 VAL 18 far 0 90 0 - 7.1-8.1 Violated in 15 structures by 0.68 A. Peak 7068 from cnoeabs.peaks (0.21, 1.93, 26.17 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HG LEU 58 OK 100 100 100 100 2.7-4.5 7065/2.1=81, 6989=76...(10) QD2 LEU 21 - HG LEU 58 far 4 76 5 - 5.4-7.6 Violated in 3 structures by 0.02 A. Peak 7075 from cnoeabs.peaks (3.32, 4.67, 51.67 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.90: HD3 PRO 60 + HA LEU 59 OK 90 90 100 99 2.1-3.1 8308=82, 1.8/8307=69...(9) HD2 ARG 57 - HA LEU 59 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 7076 from cnoeabs.peaks (3.52, 4.67, 51.67 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 60 + HA LEU 59 OK 68 68 100 100 2.1-3.1 3.8=100 HA ASN 118 - HA LEU 59 far 0 71 0 - 7.8-10.6 HB2 PHE 83 - HA LEU 59 far 0 98 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 7077 from cnoeabs.peaks (1.91, 1.62, 43.20 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.90: HG LEU 58 + HB2 LEU 59 OK 76 85 95 94 3.0-6.2 275/1054=58, 2.1/6368=56...(12) HG LEU 55 + HB2 LEU 59 OK 58 60 100 97 2.0-3.3 7080/1.8=54, 2.1/3401=38...(17) HG LEU 58 - HB2 LEU 126 poor 13 53 25 - 5.0-16.3 HG LEU 58 - HB3 LEU 126 poor 11 55 20 - 5.6-17.9 HG LEU 55 - HB3 LEU 126 far 0 36 0 - 9.0-21.7 HG LEU 55 - HB2 LEU 126 far 0 35 0 - 9.2-20.0 HB2 LYS 119 - HB2 LEU 126 far 0 37 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 7078 from cnoeabs.peaks (1.09, 1.62, 43.20 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.77: QG2 THR 62 + HB2 LEU 59 OK 77 81 100 95 3.6-5.3 7116/1.8=75, 7115=28...(10) QG2 THR 62 - HB3 LEU 126 far 0 51 0 - 9.8-18.3 Violated in 16 structures by 0.42 A. Peak 7079 from cnoeabs.peaks (1.10, 1.35, 43.20 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 62 + HB3 LEU 59 OK 97 97 100 100 3.1-4.5 7116=97, 7078/1.8=68...(9) QG2 VAL 120 - HB3 LEU 59 far 0 73 0 - 5.8-8.2 Violated in 3 structures by 0.02 A. Peak 7080 from cnoeabs.peaks (1.90, 1.35, 43.20 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.95: HG LEU 55 + HB3 LEU 59 OK 95 96 100 100 2.4-5.1 8298=78, 7114/7116=63...(21) HB2 LEU 58 - HB3 LEU 59 far 0 73 0 - 6.3-7.2 HB2 ARG 92 - HB3 LEU 59 far 0 83 0 - 9.7-12.8 Violated in 1 structures by 0.02 A. Peak 7082 from cnoeabs.peaks (7.72, 0.88, 23.90 ppm; 4.75 A): 5 out of 11 assignments used, quality = 1.00: H LEU 58 + QD2 LEU 59 OK 91 100 100 91 3.2-6.2 271/4.6=67, 7052/2.1=29...(7) H SER 90 + QD2 LEU 59 OK 69 100 95 73 4.3-6.4 7568/2.1=32, 3.8/7086=27...(6) H ASN 118 + QD1 LEU 117 OK 53 53 100 100 3.5-4.5 599/3.1=72, 603/8029=54...(14) H LEU 58 + QD1 LEU 117 OK 44 65 95 71 4.4-6.4 7054/6985=27...(7) H LEU 91 + QD2 LEU 59 OK 39 68 100 57 3.7-5.4 4.4/7086=24, 1220/2.1=21...(5) H LEU 126 - QD2 LEU 59 far 10 100 10 - 5.6-10.4 H SER 90 - QD1 LEU 117 far 7 65 10 - 6.2-7.5 H ASN 118 - QD2 LEU 59 far 5 90 5 - 6.2-10.5 H LEU 91 - QD1 LEU 117 lone 4 37 100 10 4.6-5.8 4.5/3429=5, 1220/3423=2 H LEU 126 - QD1 LEU 117 far 0 64 0 - 7.9-12.2 H LEU 111 - QD1 LEU 117 far 0 46 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 7083 from cnoeabs.peaks (3.77, 0.84, 25.70 ppm; 3.64 A): 3 out of 8 assignments used, quality = 0.90: HA CYS 87 + QD1 LEU 59 OK 71 95 85 89 2.1-5.4 7533=49, 7086/2.1=29...(15) HB2 SER 90 + QD1 LEU 59 OK 49 60 100 81 1.9-4.4 1.8/7579=41, 7575=25...(9) HA CYS 87 + QD2 LEU 55 OK 34 51 70 94 3.0-5.9 7534/2.1=60, 7533=43...(13) HB2 SER 90 - QD2 LEU 55 poor 13 29 45 - 3.9-6.3 HA2 GLY 61 - QD2 LEU 55 far 0 36 0 - 5.7-8.3 HA LEU 54 - QD2 LEU 55 far 0 38 0 - 6.1-7.0 HA2 GLY 61 - QD1 LEU 59 far 0 73 0 - 7.1-9.2 HA LEU 54 - QD1 LEU 59 far 0 76 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 7084 from cnoeabs.peaks (1.77, 0.84, 25.70 ppm; 4.00 A): 2 out of 7 assignments used, quality = 0.56: HG LEU 117 + QD1 LEU 59 OK 43 98 70 62 4.2-8.4 2.1/8554=17, 2.1/3423=15...(16) HB2 LEU 117 + QD1 LEU 59 OK 23 100 40 58 4.8-9.0 8007=14, 3.1/8554=14...(15) HB3 GLU 56 - QD2 LEU 55 poor 16 41 55 70 4.1-6.3 1034/4.8=20, ~7029=15...(11) HG LEU 117 - QD2 LEU 55 far 3 55 5 - 5.1-7.9 HB2 LEU 117 - QD2 LEU 55 far 0 59 0 - 5.5-9.0 HB VAL 66 - QD2 LEU 55 far 0 36 0 - 6.5-9.3 HB3 GLU 56 - QD1 LEU 59 far 0 81 0 - 7.1-8.2 Violated in 19 structures by 0.97 A. Peak 7086 from cnoeabs.peaks (3.76, 0.88, 23.90 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.79: HA CYS 87 + QD2 LEU 59 OK 60 100 90 67 3.5-6.6 7533/2.1=41...(11) HB3 SER 90 + QD2 LEU 59 OK 46 68 100 68 2.2-5.3 7579/2.1=29, ~7575=24...(7) HA CYS 87 - QD1 LEU 117 lone 9 65 100 14 3.5-5.2 7533/3423=6, ~7526=4...(4) HA LEU 54 - QD1 LEU 117 far 3 58 5 - 5.4-7.2 HA LEU 54 - QD2 LEU 59 far 0 96 0 - 5.7-9.8 HB3 SER 90 - QD1 LEU 117 far 0 37 0 - 6.4-7.6 Violated in 4 structures by 0.09 A. Peak 7088 from cnoeabs.peaks (1.37, 3.34, 49.63 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.87: HB3 LEU 59 + HD3 PRO 60 OK 73 73 100 100 4.4-5.1 4.8=100 HG LEU 59 + HD3 PRO 60 OK 51 57 90 99 4.3-6.5 2.1/8645=72, 4.2/8308=69...(5) QG2 THR 121 - HD3 PRO 60 far 15 100 15 - 5.8-7.7 Violated in 2 structures by 0.00 A. Peak 7089 from cnoeabs.peaks (0.87, 3.34, 49.63 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 59 + HD3 PRO 60 OK 96 97 100 99 3.9-5.0 3425/8308=70, 8645=63...(7) QD2 LEU 126 - HD3 PRO 60 lone 16 100 80 19 2.7-15.7 7091/1.8=7, 1058/7073=6...(4) QD2 LEU 55 - HD3 PRO 60 poor 7 73 30 32 5.3-7.7 1057/7073=11...(4) QD1 ILE 124 - HD3 PRO 60 lone 4 92 35 13 4.2-8.1 3395/8308=6, 8120/7088=3 Violated in 13 structures by 0.29 A. Peak 7090 from cnoeabs.peaks (1.37, 3.55, 49.63 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 59 + HD2 PRO 60 OK 87 87 100 100 4.3-5.1 4.8=100 QG2 THR 121 - HD2 PRO 60 poor 14 97 40 37 5.9-7.7 8071/7072=18...(5) Violated in 11 structures by 0.04 A. Peak 7091 from cnoeabs.peaks (0.89, 3.55, 49.63 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 59 + HD2 PRO 60 OK 92 99 95 98 3.7-5.8 3425/8307=66...(7) QD1 ILE 124 - HD2 PRO 60 far 15 100 15 - 4.6-7.5 QD2 LEU 126 - HD2 PRO 60 lone 12 89 80 16 3.6-15.4 7089/1.8=7, 1058/7072=5 QD1 LEU 126 - HD2 PRO 60 lone 3 85 50 7 3.1-14.2 ~7089=6 QD1 LEU 117 - HD2 PRO 60 far 0 83 0 - 6.8-8.3 Violated in 14 structures by 0.57 A. Peak 7092 from cnoeabs.peaks (8.68, 3.34, 49.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 59 + HD3 PRO 60 OK 99 99 100 100 2.8-3.9 7073=99, 3.0/8308=79...(10) Violated in 0 structures by 0.00 A. Peak 7093 from cnoeabs.peaks (8.66, 3.55, 49.63 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H LEU 59 + HD2 PRO 60 OK 98 98 100 100 2.7-3.9 7072=98, 7073/1.8=88...(9) Violated in 0 structures by 0.00 A. Peak 7101 from cnoeabs.peaks (0.84, 3.99, 64.81 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 55 + HA THR 62 OK 92 97 95 100 4.4-6.5 7117/3489=56...(14) QD1 LEU 59 + HA THR 62 OK 28 100 30 95 5.6-7.5 ~7116=39, ~7079=36...(10) QD2 LEU 91 - HA THR 62 far 0 78 0 - 7.1-8.8 Violated in 2 structures by 0.07 A. Peak 7102 from cnoeabs.peaks (0.93, 3.99, 64.81 ppm; 5.05 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 55 + HA THR 62 OK 100 100 100 100 5.3-6.3 2.1/7101=62, ~7114=53...(17) QD1 ILE 63 + HA THR 62 OK 99 99 100 100 5.0-5.6 7149/3.2=85, 7152/3.0=70...(11) QD1 LEU 126 - HA THR 62 far 0 68 0 - 8.6-18.2 QD1 LEU 117 - HA THR 62 far 0 71 0 - 8.9-10.4 QG2 ILE 124 - HA THR 62 far 0 73 0 - 9.2-13.1 Violated in 7 structures by 0.01 A. Peak 7103 from cnoeabs.peaks (0.94, 3.92, 69.57 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HB THR 62 OK 100 100 100 100 3.2-4.2 7149/2.1=89, 7152=78...(16) QD1 LEU 55 + HB THR 62 OK 100 100 100 100 3.1-4.1 2.1/7106=68, ~7114=54...(18) QD1 LEU 117 - HB THR 62 far 0 57 0 - 6.8-8.0 QG2 ILE 124 - HB THR 62 far 0 85 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 7104 from cnoeabs.peaks (0.85, 3.92, 69.57 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 55 + HB THR 62 OK 100 100 100 100 1.9-4.0 2.1/7106=59, 7117/2.1=56...(18) QD1 LEU 59 + HB THR 62 OK 85 99 90 95 3.8-5.8 ~7116=39, 7117/2.1=36...(12) QD2 LEU 126 - HB THR 62 far 0 76 0 - 7.2-18.6 QD1 LEU 93 - HB THR 62 far 0 83 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7105 from cnoeabs.peaks (1.60, 3.92, 69.57 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 63 + HB THR 62 OK 99 100 100 100 3.0-3.7 1070/290=69, 2.1/7152=68...(13) HB2 LEU 59 + HB THR 62 OK 64 65 100 98 3.1-5.2 ~7116=69, ~7079=60...(9) HG2 ARG 57 - HB THR 62 far 0 89 0 - 9.1-11.8 HG2 ARG 53 - HB THR 62 far 0 95 0 - 9.9-11.7 HB3 LEU 126 - HB THR 62 far 0 99 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 7106 from cnoeabs.peaks (1.86, 3.92, 69.57 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.78: HG LEU 55 + HB THR 62 OK 78 78 100 99 2.9-4.3 2.1/7013=53, 7114/2.1=52...(12) HB2 LEU 58 - HB THR 62 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7107 from cnoeabs.peaks (2.04, 3.92, 69.57 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.85: HB ILE 63 + HB THR 62 OK 73 73 100 100 4.8-5.3 4.0/290=77, 3.2/7152=70...(10) HB2 GLU 56 + HB THR 62 OK 44 100 55 80 5.8-7.1 3.0/7023=40...(6) HG3 PRO 60 - HB THR 62 far 0 99 0 - 7.6-8.6 HB3 ARG 53 - HB THR 62 far 0 85 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7108 from cnoeabs.peaks (4.15, 3.92, 69.57 ppm; 4.95 A): 3 out of 3 assignments used, quality = 1.00: HA ILE 63 + HB THR 62 OK 96 97 100 99 4.0-4.4 3.0/290=86, 4.2/7152=55...(7) HA GLU 56 + HB THR 62 OK 79 83 100 96 4.1-4.8 8299/1064=52...(11) HA PHE 83 + HB THR 62 OK 51 100 60 86 5.1-7.3 8354/7013=42...(6) Violated in 0 structures by 0.00 A. Peak 7109 from cnoeabs.peaks (4.14, 1.11, 22.11 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 63 + QG2 THR 62 OK 96 100 100 96 3.1-4.0 3504/7149=58, ~290=44...(8) HA PHE 83 + QG2 THR 62 OK 87 97 100 89 4.2-5.8 8354/7117=41...(7) HA ARG 57 - QG2 THR 62 far 0 73 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7110 from cnoeabs.peaks (3.72, 1.11, 22.11 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 86 + QG2 THR 62 OK 98 100 100 98 1.9-3.4 1.8/7112=67, 7513=67...(9) HB3 SER 90 + QG2 THR 62 OK 89 96 100 93 2.1-4.1 1.8/7111=65, 7578=46...(8) HA LEU 54 - QG2 THR 62 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 7111 from cnoeabs.peaks (3.79, 1.11, 22.11 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.95: HB2 SER 90 + QG2 THR 62 OK 95 100 100 95 2.7-4.1 7574=73, 1.8/7578=54...(7) HA2 GLY 61 - QG2 THR 62 far 0 100 0 - 5.8-6.0 HA2 GLY 88 - QG2 THR 62 far 0 89 0 - 6.6-8.1 HA3 GLY 88 - QG2 THR 62 far 0 81 0 - 6.8-8.2 Violated in 14 structures by 0.08 A. Peak 7112 from cnoeabs.peaks (3.40, 1.11, 22.11 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 86 + QG2 THR 62 OK 99 100 100 99 2.0-3.6 7509=73, 1.8/7513=66...(10) Violated in 0 structures by 0.00 A. Peak 7113 from cnoeabs.peaks (2.02, 1.11, 22.11 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.80: HB2 LEU 55 + QG2 THR 62 OK 80 85 95 99 4.6-6.4 3.0/7114=72...(13) HB2 GLU 56 - QG2 THR 62 far 0 78 0 - 6.5-7.7 HG2 PRO 60 - QG2 THR 62 far 0 65 0 - 7.3-8.1 HG3 PRO 60 - QG2 THR 62 far 0 63 0 - 8.2-8.8 HB3 ARG 53 - QG2 THR 62 far 0 100 0 - 9.7-11.1 Violated in 20 structures by 0.68 A. Peak 7114 from cnoeabs.peaks (1.88, 1.11, 22.11 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 55 + QG2 THR 62 OK 99 100 100 99 3.4-4.6 2.1/7117=55, 3.0/7113=52...(14) HB2 LEU 84 - QG2 THR 62 far 0 85 0 - 7.9-9.5 HG LEU 84 - QG2 THR 62 far 0 100 0 - 8.4-10.0 HB2 ARG 92 - QG2 THR 62 far 0 99 0 - 8.4-10.7 HB2 LEU 58 - QG2 THR 62 far 0 96 0 - 8.8-10.0 HB2 ARG 81 - QG2 THR 62 far 0 73 0 - 8.9-10.9 Violated in 2 structures by 0.03 A. Peak 7115 from cnoeabs.peaks (1.60, 1.11, 22.11 ppm; 3.88 A): 2 out of 8 assignments used, quality = 0.99: HG12 ILE 63 + QG2 THR 62 OK 98 100 100 98 3.7-4.3 2.1/7149=72, 1070/4.0=48...(11) HB2 LEU 59 + QG2 THR 62 OK 76 78 100 97 3.6-5.3 1.8/7116=83, 7078=47...(10) HG3 ARG 81 - QG2 THR 62 far 0 78 0 - 7.7-11.9 HG2 ARG 81 - QG2 THR 62 far 0 78 0 - 8.2-12.0 HG2 ARG 57 - QG2 THR 62 far 0 78 0 - 9.3-11.5 HG2 ARG 53 - QG2 THR 62 far 0 99 0 - 9.6-11.1 HB3 LEU 126 - QG2 THR 62 far 0 100 0 - 9.8-18.3 HG LEU 126 - QG2 THR 62 far 0 99 0 - 9.8-16.9 Violated in 4 structures by 0.00 A. Peak 7116 from cnoeabs.peaks (1.35, 1.11, 22.11 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.92: HB3 LEU 59 + QG2 THR 62 OK 92 100 100 92 3.1-4.5 7079=60, 1.8/7078=42...(8) QG2 THR 121 - QG2 THR 62 far 0 63 0 - 6.5-8.5 Violated in 15 structures by 0.27 A. Peak 7117 from cnoeabs.peaks (0.84, 1.11, 22.11 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 55 + QG2 THR 62 OK 98 100 100 98 2.0-3.8 2.1/7114=41, 3.1/7113=28...(25) QD1 LEU 59 + QG2 THR 62 OK 63 100 75 84 3.0-5.4 3.2/7116=40, 3.2/7078=25...(14) QD2 LEU 91 - QG2 THR 62 far 9 63 15 - 4.1-5.7 QD2 LEU 126 - QG2 THR 62 far 0 63 0 - 7.0-15.8 QD1 LEU 93 - QG2 THR 62 far 0 92 0 - 7.7-9.1 QD2 LEU 114 - QG2 THR 62 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 7118 from cnoeabs.peaks (7.72, 1.11, 22.11 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: H SER 90 + QG2 THR 62 OK 100 100 100 100 3.6-4.8 7567=100, 3.8/7111=76...(8) H LEU 91 + QG2 THR 62 OK 65 68 100 95 4.7-6.0 4.4/7111=67, 4.4/7578=55...(7) H LEU 58 - QG2 THR 62 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 7119 from cnoeabs.peaks (5.92, 1.11, 22.11 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 7120 from cnoeabs.peaks (8.55, 1.11, 22.11 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: H GLY 86 + QG2 THR 62 OK 99 99 100 100 3.6-5.3 7506=99, 3.0/7112=78...(9) H ARG 53 - QG2 THR 62 far 0 98 0 - 8.6-9.7 Violated in 5 structures by 0.11 A. Peak 7122 from cnoeabs.peaks (7.21, 4.14, 58.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H LYS 65 + HA ILE 63 OK 99 99 100 100 3.6-4.8 7172=98, 299/293=78...(13) HE ARG 81 - HA ILE 63 far 0 71 0 - 8.5-15.1 QD TYR 67 - HA ILE 63 far 0 99 0 - 9.4-10.3 Violated in 2 structures by 0.05 A. Peak 7123 from cnoeabs.peaks (7.96, 0.76, 17.61 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H VAL 66 + QG2 ILE 63 OK 99 100 100 99 3.6-4.3 1091/7138=73...(10) HE ARG 85 - QG2 ILE 63 far 0 81 0 - 6.7-11.6 H ALA 89 - QG2 ILE 63 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 7124 from cnoeabs.peaks (7.59, 0.76, 17.61 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.81: H CYS 52 + QG2 ILE 63 OK 81 85 95 100 5.4-6.3 7129/3518=69...(13) H ARG 57 - QG2 ILE 63 far 0 100 0 - 7.5-8.3 Violated in 20 structures by 1.06 A. Peak 7125 from cnoeabs.peaks (7.21, 0.76, 17.61 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H LYS 65 + QG2 ILE 63 OK 100 100 100 100 1.9-3.3 7165=69, 299/295=51...(20) QD TYR 67 - QG2 ILE 63 far 0 95 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 7126 from cnoeabs.peaks (8.54, 0.94, 10.87 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H ARG 53 + QD1 ILE 63 OK 100 100 100 100 4.4-5.6 3.6/7146=71, 6962/3.2=60...(13) H GLY 86 + QD1 ILE 63 OK 84 87 100 97 3.8-5.3 3.0/7154=53...(11) Violated in 3 structures by 0.02 A. Peak 7127 from cnoeabs.peaks (8.11, 0.94, 10.87 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: H LEU 55 + QD1 ILE 63 OK 99 99 100 100 3.9-4.9 3226/8309=71...(11) HD22 ASN 79 - QD1 ILE 63 far 0 99 0 - 7.2-8.5 Violated in 3 structures by 0.01 A. Peak 7128 from cnoeabs.peaks (7.84, 0.94, 10.87 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.99: H PHE 83 + QD1 ILE 63 OK 99 99 100 100 3.3-4.8 7465=63, 1182/7131=50...(17) H ASN 79 - QD1 ILE 63 far 0 100 0 - 6.4-7.9 H GLY 88 - QD1 ILE 63 far 0 83 0 - 6.4-7.9 Violated in 2 structures by 0.01 A. Peak 7129 from cnoeabs.peaks (7.58, 0.94, 10.87 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: H CYS 52 + QD1 ILE 63 OK 93 93 100 100 4.2-5.3 3.0/7146=82, 4.0/7147=62...(14) H ARG 57 - QD1 ILE 63 far 15 99 15 - 5.7-6.7 Violated in 17 structures by 0.26 A. Peak 7130 from cnoeabs.peaks (7.20, 0.94, 10.87 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: H LYS 65 + QD1 ILE 63 OK 96 96 100 100 4.0-4.8 7125/3518=74, 299/298=68...(15) QD TYR 67 - QD1 ILE 63 far 0 100 0 - 7.1-8.1 HE ARG 81 - QD1 ILE 63 far 0 83 0 - 7.5-11.9 Violated in 3 structures by 0.03 A. Peak 7131 from cnoeabs.peaks (7.11, 0.94, 10.87 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 83 + QD1 ILE 63 OK 98 99 100 99 3.4-5.0 2.5/8647=59...(10) HE ARG 53 - QD1 ILE 63 far 0 57 0 - 6.8-9.7 HZ PHE 96 - QD1 ILE 63 far 0 65 0 - 8.2-9.9 H LEU 93 - QD1 ILE 63 far 0 92 0 - 9.7-11.5 Violated in 6 structures by 0.09 A. Peak 7132 from cnoeabs.peaks (7.62, 1.82, 25.84 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.99: H GLU 56 + HG13 ILE 63 OK 99 100 100 99 3.8-4.7 7030/3.2=58, 7133/1.8=56...(15) H ARG 57 + HG13 ILE 63 OK 25 68 50 73 6.1-7.0 4.6/3528=26, 7133/1.8=25...(10) Violated in 0 structures by 0.00 A. Peak 7133 from cnoeabs.peaks (7.62, 1.60, 25.84 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: H GLU 56 + HG12 ILE 63 OK 99 100 100 99 3.9-4.8 7132/1.8=64, 7030/3.2=58...(13) H ARG 57 + HG12 ILE 63 OK 45 68 85 77 6.1-6.8 3.6/7022=32, 4.6/3521=26...(7) Violated in 0 structures by 0.00 A. Peak 7135 from cnoeabs.peaks (2.23, 4.14, 58.43 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 64 + HA ILE 63 OK 99 100 100 100 3.6-6.2 3564/293=79, 304/7172=66...(10) HG2 GLU 56 + HA ILE 63 OK 91 93 100 98 4.8-6.0 ~7134=48, ~8303=43...(12) Violated in 3 structures by 0.00 A. Peak 7136 from cnoeabs.peaks (2.51, 4.14, 58.43 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLU 82 + HA ILE 63 OK 98 98 100 100 3.7-5.3 8649/3.2=83...(12) Violated in 0 structures by 0.00 A. Peak 7138 from cnoeabs.peaks (1.74, 0.76, 17.61 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.92: HB VAL 66 + QG2 ILE 63 OK 92 97 100 96 2.4-3.5 3669=43, 1091/7123=37...(12) HB3 LEU 55 - QG2 ILE 63 far 0 85 0 - 6.3-7.0 HB2 ARG 53 - QG2 ILE 63 far 0 100 0 - 6.8-8.1 HB3 LEU 77 - QG2 ILE 63 far 0 68 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7139 from cnoeabs.peaks (1.94, 0.76, 17.61 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 64 + QG2 ILE 63 OK 99 100 100 99 3.9-5.2 3.0/7145=65, 4.0/295=55...(21) HB3 GLU 64 + QG2 ILE 63 OK 99 100 100 99 4.0-5.2 3.0/7145=65, 4.0/295=55...(21) HB3 ARG 85 - QG2 ILE 63 far 0 99 0 - 6.2-8.7 HB2 ARG 85 - QG2 ILE 63 far 0 99 0 - 7.4-9.6 HB ILE 80 - QG2 ILE 63 far 0 87 0 - 8.3-9.8 HG LEU 58 - QG2 ILE 63 far 0 99 0 - 9.7-11.8 Violated in 5 structures by 0.01 A. Peak 7140 from cnoeabs.peaks (2.22, 0.76, 17.61 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLU 64 + QG2 ILE 63 OK 90 90 100 99 4.4-5.9 3.9/7145=62, 3564/295=58...(14) HG2 GLU 56 + QG2 ILE 63 OK 70 71 100 99 3.5-5.1 1.8/7026=41, 4.9/7030=32...(24) HB2 PRO 68 - QG2 ILE 63 far 0 95 0 - 7.5-8.7 HB VAL 26 - QG2 ILE 63 far 0 68 0 - 9.1-10.1 HB2 PRO 70 - QG2 ILE 63 far 0 76 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 7141 from cnoeabs.peaks (2.33, 0.76, 17.61 ppm; 3.90 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLU 82 + QG2 ILE 63 OK 99 99 100 99 2.2-4.7 3.0/7143=58, 3.0/8649=58...(20) HB2 GLU 82 + QG2 ILE 63 OK 99 99 100 99 3.2-5.0 3.0/7143=58, 3.0/8649=58...(20) HG3 GLU 56 + QG2 ILE 63 OK 85 87 100 98 3.5-4.7 3287/2.1=27...(24) HB3 PRO 60 - QG2 ILE 63 far 0 93 0 - 7.5-8.8 HB2 LEU 54 - QG2 ILE 63 far 0 100 0 - 7.7-9.1 HG2 PRO 70 - QG2 ILE 63 far 0 92 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 7142 from cnoeabs.peaks (2.46, 0.76, 17.61 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: HB2 CYS 52 + QG2 ILE 63 OK 97 97 100 100 2.9-4.7 1.8/7144=60, 6950=50...(21) HB3 CYS 87 - QG2 ILE 63 far 0 99 0 - 8.3-10.4 Violated in 14 structures by 0.32 A. Peak 7143 from cnoeabs.peaks (2.95, 0.76, 17.61 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 82 + QG2 ILE 63 OK 100 100 100 100 2.1-3.8 1.8/8649=74...(18) Violated in 0 structures by 0.00 A. Peak 7144 from cnoeabs.peaks (3.11, 0.76, 17.61 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 52 + QG2 ILE 63 OK 99 99 100 100 2.4-4.6 1.8/7142=88, 6952=52...(21) HD3 ARG 53 - QG2 ILE 63 far 5 95 5 - 4.9-9.0 HD3 ARG 81 - QG2 ILE 63 far 0 78 0 - 6.6-11.3 HD3 ARG 57 - QG2 ILE 63 far 0 90 0 - 7.9-10.9 Violated in 5 structures by 0.05 A. Peak 7145 from cnoeabs.peaks (4.25, 0.76, 17.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 64 + QG2 ILE 63 OK 99 100 100 100 3.8-4.0 2.9/295=63, 300/7125=58...(17) HA3 GLY 48 - QG2 ILE 63 far 0 98 0 - 7.8-9.0 Violated in 15 structures by 0.03 A. Peak 7146 from cnoeabs.peaks (4.23, 0.94, 10.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.99: HA CYS 52 + QD1 ILE 63 OK 99 99 100 100 1.9-3.1 6947=64, 3.0/7147=47...(23) HA VAL 66 - QD1 ILE 63 far 5 95 5 - 4.9-5.6 HA3 GLY 48 - QD1 ILE 63 far 0 83 0 - 7.2-8.7 HA LEU 58 - QD1 ILE 63 far 0 68 0 - 8.7-10.1 HA VAL 26 - QD1 ILE 63 far 0 99 0 - 8.9-10.3 HA ALA 89 - QD1 ILE 63 far 0 92 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 7147 from cnoeabs.peaks (2.47, 0.94, 10.87 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.76: HB2 CYS 52 + QD1 ILE 63 OK 76 76 100 99 3.2-4.5 3.0/7146=64...(20) HB3 CYS 87 - QD1 ILE 63 far 0 99 0 - 5.6-7.7 Violated in 7 structures by 0.08 A. Peak 7148 from cnoeabs.peaks (2.33, 0.94, 10.87 ppm; 3.93 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLU 82 + QD1 ILE 63 OK 95 96 100 100 1.9-4.6 3.0/8648=61, 3.0/7454=54...(18) HB2 GLU 82 + QD1 ILE 63 OK 95 96 100 100 3.1-5.0 3.0/8648=61, 3.0/7454=54...(18) HG3 GLU 56 + QD1 ILE 63 OK 94 96 100 99 3.6-5.0 7026/3518=25...(28) HB2 LEU 54 - QD1 ILE 63 far 0 100 0 - 5.7-7.1 HB3 PRO 60 - QD1 ILE 63 far 0 99 0 - 7.0-8.3 HG2 PRO 70 - QD1 ILE 63 far 0 81 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 7149 from cnoeabs.peaks (1.10, 0.94, 10.87 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 62 + QD1 ILE 63 OK 95 97 100 98 2.6-3.6 2.1/7152=42, 7115/2.1=35...(16) QG2 VAL 120 - QD1 ILE 63 far 0 73 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 7150 from cnoeabs.peaks (2.94, 0.94, 10.87 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 82 + QD1 ILE 63 OK 99 99 100 100 2.2-4.5 7454=99, 1.8/8648=86...(19) Violated in 3 structures by 0.02 A. Peak 7151 from cnoeabs.peaks (3.11, 0.94, 10.87 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 52 + QD1 ILE 63 OK 99 99 100 100 2.0-4.6 1.8/7147=97, 3.0/7146=88...(20) HD3 ARG 81 - QD1 ILE 63 far 8 78 10 - 6.1-10.7 HD3 ARG 53 - QD1 ILE 63 far 5 95 5 - 5.4-9.1 HD3 ARG 57 - QD1 ILE 63 far 0 90 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 7152 from cnoeabs.peaks (3.92, 0.94, 10.87 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.99: HB THR 62 + QD1 ILE 63 OK 99 99 100 100 3.2-4.2 2.1/7149=95, 290/5.0=54...(16) HA ARG 85 - QD1 ILE 63 far 0 98 0 - 6.6-8.2 HD2 PRO 68 - QD1 ILE 63 far 0 97 0 - 8.3-9.5 HD3 PRO 68 - QD1 ILE 63 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 7153 from cnoeabs.peaks (4.53, 0.94, 10.87 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.99: HA GLU 82 + QD1 ILE 63 OK 94 95 100 100 3.4-5.3 4.1/8648=72, 3.6/7128=69...(12) HA ASN 79 + QD1 ILE 63 OK 86 92 100 94 4.1-5.5 6119/7457=43...(11) HA LEU 91 - QD1 ILE 63 far 0 68 0 - 9.5-11.7 HA THR 95 - QD1 ILE 63 far 0 89 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7154 from cnoeabs.peaks (3.39, 0.94, 10.87 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.94: HA2 GLY 86 + QD1 ILE 63 OK 94 97 100 98 3.6-5.8 7112/7149=76, 7510=48...(6) HA VAL 50 - QD1 ILE 63 far 0 99 0 - 7.0-8.8 Violated in 9 structures by 0.17 A. Peak 7157 from cnoeabs.peaks (0.96, 1.93, 30.87 ppm; 4.66 A): 6 out of 8 assignments used, quality = 0.97: QD1 ILE 63 + HB2 GLU 64 OK 81 92 90 98 4.9-6.2 298/4.0=58, 7130/4.6=45...(13) HG3 LYS 65 + HB3 GLU 64 OK 35 71 85 58 4.6-6.8 4.9/302=29, 3.0/8757=17...(4) HG2 LYS 65 + HB3 GLU 64 OK 31 71 75 58 4.4-6.7 4.9/302=29, 3.0/8757=17...(4) HG3 LYS 65 + HB2 GLU 64 OK 30 71 75 56 4.3-7.6 4.9/301=30, 3.0/8757=15...(4) HG2 LYS 65 + HB2 GLU 64 OK 30 71 75 56 4.4-7.7 4.9/301=30, 3.0/8757=15...(4) QD1 ILE 63 + HB3 GLU 64 OK 27 92 30 98 5.2-6.8 298/4.0=58, 7130/4.6=45...(13) QD1 LEU 55 - HB3 GLU 64 far 0 81 0 - 7.1-11.0 QD1 LEU 55 - HB2 GLU 64 far 0 80 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 7158 from cnoeabs.peaks (0.76, 1.93, 30.87 ppm; 4.74 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 63 + HB3 GLU 64 OK 100 100 100 100 4.0-5.2 7145/3.0=79, 295/4.0=70...(21) QG2 ILE 63 + HB2 GLU 64 OK 100 100 100 100 3.9-5.2 7145/3.0=79, 295/4.0=70...(21) QG2 VAL 66 - HB2 GLU 64 far 0 94 0 - 6.2-8.1 QG2 VAL 66 - HB3 GLU 64 far 0 95 0 - 6.6-8.2 QD1 LEU 84 - HB2 GLU 64 far 0 95 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 7166 from cnoeabs.peaks (0.76, 4.29, 55.54 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 63 + HA LYS 65 OK 98 100 100 98 3.0-4.0 7125/3.0=71, 7123/306=54...(12) QG2 VAL 66 + HA LYS 65 OK 94 95 100 99 4.6-5.2 7194=79, 3675/306=71...(8) Violated in 0 structures by 0.00 A. Peak 7167 from cnoeabs.peaks (0.68, 4.29, 55.54 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.92: QG1 VAL 66 + HA LYS 65 OK 92 92 100 100 4.4-5.1 7193=91, 1092/306=86...(10) Violated in 12 structures by 0.08 A. Peak 7169 from cnoeabs.peaks (0.77, 1.54, 33.77 ppm; 4.86 A): 4 out of 4 assignments used, quality = 1.00: QG2 ILE 63 + HB3 LYS 65 OK 93 100 100 93 4.1-5.1 7125/4.0=73, 7123/4.7=51...(6) QG2 ILE 63 + HB2 LYS 65 OK 93 100 100 93 4.2-5.3 7125/4.0=73, 7123/4.7=51...(6) QG2 VAL 66 + HB3 LYS 65 OK 87 99 90 98 4.7-6.4 7194/3.0=67, 3675/4.7=62...(8) QG2 VAL 66 + HB2 LYS 65 OK 82 99 85 98 5.4-6.7 7194/3.0=67, 3675/4.7=62...(7) Violated in 0 structures by 0.00 A. Peak 7173 from cnoeabs.peaks (0.97, 4.21, 59.63 ppm; 4.76 A): 3 out of 3 assignments used, quality = 0.99: HG3 LYS 65 + HA VAL 66 OK 83 93 90 99 3.4-6.4 310/3.0=40, ~310=30...(17) HG2 LYS 65 + HA VAL 66 OK 74 93 80 99 3.1-6.4 310/3.0=40, ~310=30...(17) QD1 ILE 63 + HA VAL 66 OK 67 68 100 99 4.9-5.6 3.2/3664=39, ~7138=38...(18) Violated in 6 structures by 0.02 A. Peak 7174 from cnoeabs.peaks (2.83, 4.21, 59.63 ppm; 4.84 A): 4 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + HA VAL 66 OK 99 99 100 99 4.2-4.9 3.8/316=81, 2.6/7205=37...(17) HB3 TYR 67 + HA VAL 66 OK 98 99 100 99 5.6-5.7 3.8/316=81, 2.6/7205=37...(15) HB2 ASN 79 + HA VAL 66 OK 97 97 100 99 4.1-6.1 3.0/7176=60, 3.5/7388=37...(20) HG CYS 52 + HA VAL 66 OK 67 85 80 99 3.1-6.9 ~7191=36, ~7189=35...(17) HB2 CYS 76 - HA VAL 66 far 0 93 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 7175 from cnoeabs.peaks (3.93, 4.21, 59.63 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 68 + HA VAL 66 OK 94 95 100 100 5.5-6.1 4.8/316=73, ~7179=55...(20) HD2 PRO 68 + HA VAL 66 OK 92 92 100 100 4.6-5.4 4.8/316=73, ~7179=55...(20) Violated in 0 structures by 0.00 A. Peak 7176 from cnoeabs.peaks (4.52, 4.21, 59.63 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.63: HA ASN 79 + HA VAL 66 OK 63 76 100 83 3.6-4.3 4.4/7388=34, 4.4/7387=23...(12) HA GLU 82 - HA VAL 66 far 4 81 5 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 7177 from cnoeabs.peaks (0.92, 1.75, 35.64 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.92: QD1 ILE 63 + HB VAL 66 OK 84 85 100 99 4.0-5.8 3.2/7138=79, 3536/2.1=39...(10) QG2 VAL 49 + HB VAL 66 OK 50 100 50 100 5.1-6.8 ~8494=66, 7208/317=54...(13) QD1 LEU 55 - HB VAL 66 far 0 95 0 - 7.0-10.6 Violated in 8 structures by 0.09 A. Peak 7178 from cnoeabs.peaks (0.91, 0.70, 19.30 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.97: QG2 VAL 49 + QG1 VAL 66 OK 92 93 100 99 2.7-4.1 2.1/8494=55, 7192/2.1=43...(23) QG1 VAL 49 + QG1 VAL 66 OK 68 73 95 97 2.8-5.1 8494=51, 3.2/7185=37...(20) QD1 LEU 55 - QG1 VAL 66 far 0 60 0 - 7.0-10.1 QD1 LEU 27 - QG1 VAL 66 far 0 83 0 - 8.7-10.2 QD2 LEU 27 - QG1 VAL 66 far 0 89 0 - 9.1-11.9 QD2 LEU 59 - QG1 VAL 66 far 0 73 0 - 9.9-12.8 Violated in 2 structures by 0.00 A. Peak 7179 from cnoeabs.peaks (1.86, 0.70, 19.30 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.99: HG3 PRO 68 + QG1 VAL 66 OK 99 99 100 100 4.1-4.4 7233=87, 2.3/7181=61...(14) HB2 GLU 69 - QG1 VAL 66 far 0 65 0 - 7.5-8.5 HB VAL 50 - QG1 VAL 66 far 0 76 0 - 7.9-9.3 HG LEU 55 - QG1 VAL 66 far 0 78 0 - 8.7-11.1 Violated in 20 structures by 0.33 A. Peak 7180 from cnoeabs.peaks (1.99, 0.70, 19.30 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 68 + QG1 VAL 66 OK 98 98 100 100 4.4-5.2 1.8/7181=73, 2.3/7179=73...(16) HG2 PRO 68 + QG1 VAL 66 OK 96 96 100 100 3.2-5.1 1.8/7179=81, 2.3/7181=67...(14) HB2 LEU 55 - QG1 VAL 66 far 0 98 0 - 7.3-9.4 Violated in 12 structures by 0.19 A. Peak 7181 from cnoeabs.peaks (2.22, 0.70, 19.30 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.95: HB2 PRO 68 + QG1 VAL 66 OK 95 95 100 100 3.1-3.9 7227=82, 2.3/7179=76...(16) HB2 PRO 70 - QG1 VAL 66 far 0 76 0 - 6.0-8.0 HG2 GLU 56 - QG1 VAL 66 far 0 71 0 - 6.0-8.3 HB VAL 26 - QG1 VAL 66 far 0 68 0 - 7.4-9.7 HG3 GLU 64 - QG1 VAL 66 far 0 90 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 7182 from cnoeabs.peaks (2.46, 0.70, 19.30 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.97: HB2 CYS 52 + QG1 VAL 66 OK 97 97 100 100 3.7-4.6 1.8/7184=68, 7191/2.1=68...(17) Violated in 4 structures by 0.02 A. Peak 7183 from cnoeabs.peaks (2.85, 0.70, 19.30 ppm; 4.22 A): 4 out of 4 assignments used, quality = 1.00: HB2 TYR 67 + QG1 VAL 66 OK 96 97 100 98 4.1-4.7 3.8/5685=59, 2.6/4691=35...(20) HB3 TYR 67 + QG1 VAL 66 OK 95 97 100 98 4.7-5.1 3.8/5685=59, 2.6/4691=35...(18) HB2 ASN 79 + QG1 VAL 66 OK 64 99 65 99 3.6-6.5 3.5/7200=52, 3.5/7203=46...(22) HG CYS 52 + QG1 VAL 66 OK 34 100 35 98 2.8-6.2 3.4/7182=53, 3.4/6953=47...(17) Violated in 0 structures by 0.00 A. Peak 7184 from cnoeabs.peaks (3.11, 0.70, 19.30 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: HB3 CYS 52 + QG1 VAL 66 OK 100 100 100 100 3.0-4.8 7189/2.1=83, 6953=75...(19) HD3 ARG 53 - QG1 VAL 66 poor 17 87 30 66 3.9-6.9 6971/8494=46...(3) HD3 ARG 57 - QG1 VAL 66 far 0 97 0 - 8.3-11.6 HB3 CYS 76 - QG1 VAL 66 far 0 100 0 - 8.4-10.5 Violated in 12 structures by 0.18 A. Peak 7185 from cnoeabs.peaks (3.27, 0.70, 19.30 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 49 + QG1 VAL 66 OK 100 100 100 100 3.3-4.6 6901=93, 6900/2.1=70...(16) Violated in 8 structures by 0.10 A. Peak 7186 from cnoeabs.peaks (3.91, 0.70, 19.30 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: HD2 PRO 68 + QG1 VAL 66 OK 99 99 100 100 1.8-2.8 2.3/7179=62, 3.0/7181=48...(20) HD3 PRO 68 + QG1 VAL 66 OK 98 98 100 100 3.2-4.1 2.3/7179=62, 3.0/7181=48...(21) HB3 ASN 79 + QG1 VAL 66 OK 29 78 40 94 4.1-6.5 3.5/7200=40, 3.5/7203=35...(15) HA ARG 53 - QG1 VAL 66 far 9 87 10 - 4.7-6.3 HB THR 62 - QG1 VAL 66 far 0 98 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 7187 from cnoeabs.peaks (3.90, 0.77, 21.33 ppm; 4.25 A): 4 out of 5 assignments used, quality = 1.00: HD2 PRO 68 + QG2 VAL 66 OK 94 95 100 100 4.1-5.4 ~7179=49, ~7233=47...(21) HB3 ASN 79 + QG2 VAL 66 OK 89 90 100 99 2.7-5.1 3.5/7196=50, 3.5/7198=45...(19) HA ARG 53 + QG2 VAL 66 OK 54 96 90 62 3.9-5.8 ~7202=32, 3128/7189=11...(11) HD3 PRO 68 + QG2 VAL 66 OK 50 92 55 100 5.3-6.3 ~7179=49, ~7233=47...(22) HB THR 62 - QG2 VAL 66 far 0 92 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 7188 from cnoeabs.peaks (3.25, 0.77, 21.33 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.92: HA VAL 49 + QG2 VAL 66 OK 92 92 100 100 2.6-4.2 6900=89, 6901/2.1=74...(18) Violated in 0 structures by 0.00 A. Peak 7189 from cnoeabs.peaks (3.11, 0.77, 21.33 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: HB3 CYS 52 + QG2 VAL 66 OK 100 100 100 100 1.9-2.8 1.8/7191=79, 6953/2.1=50...(20) HD3 ARG 53 - QG2 VAL 66 poor 17 85 20 - 2.4-7.9 HD3 ARG 57 - QG2 VAL 66 far 0 97 0 - 7.7-10.7 HB3 CYS 76 - QG2 VAL 66 far 0 100 0 - 7.8-10.2 HD3 ARG 81 - QG2 VAL 66 far 0 90 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 7190 from cnoeabs.peaks (2.84, 0.77, 21.33 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: HB2 ASN 79 + QG2 VAL 66 OK 99 100 100 99 2.1-5.0 3.5/7196=43, 3.5/7198=38...(25) HG CYS 52 + QG2 VAL 66 OK 97 99 100 99 2.3-3.7 3.4/7191=58, 3.4/7189=56...(19) HB2 TYR 67 + QG2 VAL 66 OK 96 100 100 96 4.2-5.2 3.8/5686=53, 2.6/7199=28...(20) HB3 TYR 67 - QG2 VAL 66 far 15 100 15 - 5.3-6.2 HB2 CYS 76 - QG2 VAL 66 far 0 71 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7191 from cnoeabs.peaks (2.44, 0.77, 21.33 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HB2 CYS 52 + QG2 VAL 66 OK 99 99 100 99 1.9-2.6 1.8/7189=69, 6950=39...(17) HB3 CYS 87 - QG2 VAL 66 far 0 76 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 7192 from cnoeabs.peaks (0.91, 0.77, 21.33 ppm; 3.09 A): 2 out of 7 assignments used, quality = 0.92: QG2 VAL 49 + QG2 VAL 66 OK 83 93 95 93 3.1-5.0 7178/2.1=33, 3.2/6900=29...(19) QG1 VAL 49 + QG2 VAL 66 OK 55 73 90 83 2.9-5.2 8494/2.1=34, 3.2/6900=29...(14) QD1 LEU 55 - QG2 VAL 66 far 0 60 0 - 4.9-8.0 QD1 LEU 27 - QG2 VAL 66 far 0 83 0 - 7.7-10.5 QD2 LEU 27 - QG2 VAL 66 far 0 89 0 - 8.4-11.0 QD2 LEU 59 - QG2 VAL 66 far 0 73 0 - 8.4-11.0 QD1 LEU 117 - QG2 VAL 66 far 0 100 0 - 9.0-9.9 Violated in 15 structures by 0.22 A. Peak 7193 from cnoeabs.peaks (4.28, 0.70, 19.30 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.97: HA LYS 65 + QG1 VAL 66 OK 97 99 100 99 4.4-5.1 306/1092=80, 7167=59...(10) HB2 SER 78 - QG1 VAL 66 far 9 89 10 - 4.8-7.5 HA GLU 64 - QG1 VAL 66 far 0 73 0 - 7.4-8.4 Violated in 20 structures by 0.67 A. Peak 7194 from cnoeabs.peaks (4.29, 0.77, 21.33 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 65 + QG2 VAL 66 OK 98 100 100 98 4.6-5.2 306/3675=76, 7193/2.1=67...(8) HB2 SER 78 - QG2 VAL 66 poor 14 99 60 23 3.9-6.4 4682/7199=22 Violated in 20 structures by 0.66 A. Peak 7195 from cnoeabs.peaks (4.55, 0.77, 21.33 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.97: HA ASN 79 + QG2 VAL 66 OK 96 100 100 96 1.9-4.1 4.4/7196=51, 4.4/7198=47...(19) HA GLU 82 + QG2 VAL 66 OK 25 99 35 72 4.8-7.2 4.1/7455=22, 4.1/7453=21...(8) HA GLU 69 - QG2 VAL 66 far 0 65 0 - 7.9-8.9 HA ASP 47 - QG2 VAL 66 far 0 63 0 - 8.0-9.0 HA LEU 27 - QG2 VAL 66 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 7196 from cnoeabs.peaks (8.11, 0.77, 21.33 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 79 + QG2 VAL 66 OK 100 100 100 100 3.7-4.5 7200/2.1=80, 1.7/7198=71...(21) H LEU 55 - QG2 VAL 66 far 5 96 5 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 7197 from cnoeabs.peaks (7.57, 0.77, 21.33 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: H CYS 52 + QG2 VAL 66 OK 100 100 100 100 3.7-4.5 1008/7189=73...(10) H ARG 57 - QG2 VAL 66 far 0 71 0 - 7.4-9.2 H CYS 76 - QG2 VAL 66 far 0 100 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 7198 from cnoeabs.peaks (7.39, 0.77, 21.33 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.96: HD21 ASN 79 + QG2 VAL 66 OK 96 96 100 100 3.9-5.0 1.7/7196=88, 7203/2.1=74...(18) H GLU 75 - QG2 VAL 66 far 0 100 0 - 8.5-11.0 H SER 72 - QG2 VAL 66 far 0 71 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 7199 from cnoeabs.peaks (7.20, 0.77, 21.33 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 67 + QG2 VAL 66 OK 99 100 100 99 4.2-5.2 4829/5686=69...(20) H LYS 65 + QG2 VAL 66 OK 94 95 100 99 3.8-5.4 1472/3675=59...(15) QD TYR 102 - QG2 VAL 66 far 0 78 0 - 9.6-11.2 HE ARG 81 - QG2 VAL 66 far 0 85 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 7200 from cnoeabs.peaks (8.11, 0.70, 19.30 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 79 + QG1 VAL 66 OK 100 100 100 100 3.1-4.8 7196/2.1=69, 1.7/7203=67...(23) H LEU 55 - QG1 VAL 66 far 0 95 0 - 7.5-9.2 Violated in 7 structures by 0.04 A. Peak 7201 from cnoeabs.peaks (8.25, 0.70, 19.30 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: H GLU 69 + QG1 VAL 66 OK 98 98 100 100 4.8-5.5 7241=85, 324/7179=75...(13) H VAL 49 + QG1 VAL 66 OK 70 100 70 100 5.3-6.7 991/8494=79, 3.0/7185=78...(10) Violated in 9 structures by 0.08 A. Peak 7202 from cnoeabs.peaks (8.55, 0.70, 19.30 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.99: H ARG 53 + QG1 VAL 66 OK 99 100 100 99 4.5-6.1 8407/8494=71...(8) H GLY 86 - QG1 VAL 66 far 0 96 0 - 9.8-11.7 Violated in 17 structures by 0.35 A. Peak 7203 from cnoeabs.peaks (7.41, 0.70, 19.30 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + QG1 VAL 66 OK 100 100 100 100 4.1-5.9 1.7/7200=89, 7198/2.1=68...(15) H GLU 75 - QG1 VAL 66 far 0 98 0 - 8.9-10.9 H SER 72 - QG1 VAL 66 far 0 93 0 - 9.6-11.4 Violated in 15 structures by 0.43 A. Peak 7204 from cnoeabs.peaks (7.19, 0.70, 19.30 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.99: QD TYR 67 + QG1 VAL 66 OK 97 97 100 100 4.0-4.8 4829/5685=76, 4691=49...(16) H LYS 65 + QG1 VAL 66 OK 69 73 95 99 5.4-6.3 3.0/7193=76, 4.6/1092=64...(7) Violated in 0 structures by 0.00 A. Peak 7205 from cnoeabs.peaks (7.20, 4.21, 59.63 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 67 + HA VAL 66 OK 99 100 100 99 2.8-4.4 4829/316=83, 4691/3.2=36...(18) H LYS 65 + HA VAL 66 OK 95 96 100 100 4.6-5.1 1472/3.0=75, ~306=46...(13) Violated in 0 structures by 0.00 A. Peak 7211 from cnoeabs.peaks (1.43, 2.84, 37.85 ppm; 4.94 A): 7 out of 17 assignments used, quality = 1.00: HB3 GLU 75 + HB3 TYR 67 OK 76 76 100 100 3.0-4.9 8332/2.6=55, ~8333=50...(23) HB3 GLU 75 + HB2 TYR 67 OK 76 76 100 100 3.0-5.3 8332/2.6=55, ~8333=50...(23) HB2 LEU 51 + HB2 ASN 79 OK 58 98 95 62 3.5-6.6 6937/7471=23...(5) HD2 LYS 65 + HB2 TYR 67 OK 50 90 60 92 4.8-8.2 4689/2.6=29, ~8723=28...(11) HD2 LYS 65 + HB3 TYR 67 OK 41 90 50 92 5.4-9.5 4689/2.6=29, ~8723=28...(11) HD3 LYS 65 + HB2 TYR 67 OK 29 90 35 92 4.9-9.3 4689/2.6=29, ~8723=28...(11) HD3 LYS 65 + HB3 TYR 67 OK 25 90 30 92 5.9-8.8 4689/2.6=29, ~8723=28...(11) HD3 LYS 65 - HB2 ASN 79 far 4 89 5 - 6.0-12.0 HD2 LYS 65 - HB2 ASN 79 far 0 89 0 - 6.5-10.3 HB3 GLU 75 - HB2 ASN 79 far 0 75 0 - 6.6-9.2 QB ALA 98 - HB2 ASN 79 far 0 99 0 - 6.7-8.3 HB3 LEU 45 - HB2 ASN 79 far 0 75 0 - 7.3-9.5 HB2 LEU 51 - HB2 TYR 67 far 0 99 0 - 8.4-11.3 HB3 LEU 101 - HB2 ASN 79 far 0 95 0 - 8.6-11.5 QB ALA 98 - HB2 TYR 67 far 0 100 0 - 9.0-10.2 HB2 LEU 51 - HB3 TYR 67 far 0 99 0 - 9.8-12.9 QB ALA 98 - HB3 TYR 67 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 7212 from cnoeabs.peaks (0.91, 2.84, 37.85 ppm; 4.98 A): 6 out of 8 assignments used, quality = 1.00: QG2 VAL 49 + HB2 ASN 79 OK 90 91 100 100 3.6-4.9 7381/3.5=79, 7372/3.9=56...(19) QG2 VAL 49 + HB2 TYR 67 OK 88 92 100 95 3.2-4.7 7208/3.8=48...(14) QG2 VAL 49 + HB3 TYR 67 OK 84 92 100 92 3.7-5.4 7208/3.8=48...(12) QG1 VAL 49 + HB2 ASN 79 OK 74 75 100 99 4.3-5.8 ~7381=50, ~6912=50...(16) QG1 VAL 49 + HB2 TYR 67 OK 50 76 100 66 5.0-6.2 8494/7183=17...(10) QG1 VAL 49 + HB3 TYR 67 OK 31 76 70 59 5.4-6.8 8494/7183=17...(8) QD1 LEU 27 - HB2 ASN 79 far 0 79 0 - 8.7-10.9 QD2 LEU 27 - HB2 ASN 79 far 0 86 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 7213 from cnoeabs.peaks (0.69, 2.84, 37.85 ppm; 5.07 A): 5 out of 10 assignments used, quality = 1.00: QG1 VAL 66 + HB2 TYR 67 OK 100 100 100 100 4.1-4.7 5685/3.8=79, 7204/2.6=45...(20) QG1 VAL 66 + HB3 TYR 67 OK 99 100 100 100 4.7-5.1 5685/3.8=79, 7204/2.6=45...(18) QG1 VAL 66 + HB2 ASN 79 OK 99 99 100 100 3.6-6.5 7200/3.5=72, 7203/3.5=65...(22) HG3 GLU 75 + HB3 TYR 67 OK 95 96 100 99 3.2-6.0 8552/2.6=69, 4701/4.5=47...(13) HG3 GLU 75 + HB2 TYR 67 OK 90 96 95 99 3.5-7.1 8552/2.6=69, 4701/4.5=47...(13) HG3 GLU 75 - HB2 ASN 79 far 0 95 0 - 7.5-11.1 QD1 LEU 77 - HB2 ASN 79 far 0 100 0 - 7.8-9.4 QD2 LEU 54 - HB2 ASN 79 far 0 89 0 - 8.0-9.8 QD1 LEU 77 - HB2 TYR 67 far 0 100 0 - 8.4-9.9 QD1 LEU 77 - HB3 TYR 67 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 7214 from cnoeabs.peaks (4.29, 6.79, 117.82 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.90: HB2 SER 78 + QE TYR 67 OK 86 86 100 100 2.0-4.0 7364=99, 1.8/7362=81...(12) HA LYS 65 + QE TYR 67 OK 26 88 35 84 5.0-7.0 5.9/8653=29, 5.9/8652=29...(9) Violated in 0 structures by 0.00 A. Peak 7215 from cnoeabs.peaks (4.13, 6.79, 117.82 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.87: HB3 SER 78 + QE TYR 67 OK 87 87 100 100 2.1-3.2 7362=100, 1.8/7364=86...(12) HB3 SER 72 - QE TYR 67 far 4 86 5 - 5.8-8.9 HA ILE 63 - QE TYR 67 far 0 86 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 7216 from cnoeabs.peaks (3.57, 6.79, 117.82 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.82: HA GLU 75 + QE TYR 67 OK 82 82 100 100 2.0-3.7 8330=97, 4686/2.2=91...(16) HA2 GLY 48 - QE TYR 67 far 0 85 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 7217 from cnoeabs.peaks (2.69, 6.79, 117.82 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.83: HE3 LYS 65 + QE TYR 67 OK 83 83 100 100 2.0-4.7 8652=97, 1.8/8653=93...(13) Violated in 0 structures by 0.00 A. Peak 7218 from cnoeabs.peaks (2.55, 6.79, 117.82 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.83: HE2 LYS 65 + QE TYR 67 OK 83 83 100 100 2.0-4.2 8653=97, 1.8/8652=92...(12) Violated in 0 structures by 0.00 A. Peak 7219 from cnoeabs.peaks (1.78, 6.79, 117.82 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.88: HB2 GLU 75 + QE TYR 67 OK 88 88 100 100 2.8-4.9 3.0/8330=86, 8333/2.2=80...(14) HB VAL 66 - QE TYR 67 poor 20 49 40 - 6.3-7.6 HG3 ARG 71 - QE TYR 67 far 3 69 5 - 6.7-11.3 Violated in 0 structures by 0.00 A. Peak 7220 from cnoeabs.peaks (1.43, 6.79, 117.82 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.99: HD2 LYS 65 + QE TYR 67 OK 83 83 100 100 2.0-5.4 3.0/8653=74, 3.0/8652=73...(20) HD3 LYS 65 + QE TYR 67 OK 83 83 100 100 2.9-5.2 3.0/8653=74, 3.0/8652=73...(20) HB3 GLU 75 + QE TYR 67 OK 73 73 100 100 3.1-5.7 1.8/4698=77, 3.0/8330=75...(14) QB ALA 98 - QE TYR 67 far 0 83 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 7221 from cnoeabs.peaks (0.96, 6.79, 117.82 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.89: HG2 LYS 65 + QE TYR 67 OK 67 67 100 99 2.4-5.7 3.8/8653=68, 3.8/8652=67...(15) HG3 LYS 65 + QE TYR 67 OK 67 67 100 99 2.2-4.8 3.8/8653=68, 3.8/8652=67...(15) QD1 ILE 63 - QE TYR 67 far 0 67 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 7222 from cnoeabs.peaks (0.69, 6.79, 117.82 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.96: QG1 VAL 66 + QE TYR 67 OK 81 87 100 93 5.3-6.2 4691/2.2=45, 5685/6.4=38...(9) HG3 GLU 75 + QE TYR 67 OK 81 81 100 100 2.0-4.8 1.8/4697=80, 8552/2.2=68...(14) QD1 LEU 77 - QE TYR 67 far 0 88 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 7223 from cnoeabs.peaks (0.70, 4.18, 63.94 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 66 + HA PRO 68 OK 98 99 100 99 3.3-4.0 7181/2.3=61...(11) HG3 GLU 75 - HA PRO 68 far 0 100 0 - 8.0-10.9 Violated in 1 structures by 0.00 A. Peak 7224 from cnoeabs.peaks (3.59, 4.18, 63.94 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.80: HD2 PRO 70 + HA PRO 68 OK 80 81 100 99 3.3-3.6 1.8/7225=73, 8322=68...(8) HA2 GLY 48 - HA PRO 68 far 0 99 0 - 8.0-9.9 HA GLU 75 - HA PRO 68 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 7225 from cnoeabs.peaks (3.46, 4.18, 63.94 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 70 + HA PRO 68 OK 99 100 100 99 4.1-4.5 1.8/7224=87, 7243/320=82...(5) Violated in 0 structures by 0.00 A. Peak 7226 from cnoeabs.peaks (0.89, 2.23, 32.13 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.96: QG1 VAL 49 + HB2 PRO 68 OK 89 96 95 98 3.0-5.8 6905/2.3=78...(12) QG2 VAL 49 + HB2 PRO 68 OK 65 68 100 96 3.8-5.4 ~6905=50, 7240/3.9=32...(11) Violated in 3 structures by 0.07 A. Peak 7227 from cnoeabs.peaks (0.70, 2.23, 32.13 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 66 + HB2 PRO 68 OK 99 99 100 100 3.1-3.9 7181=94, 7223/2.3=81...(16) HG3 GLU 75 - HB2 PRO 68 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 7228 from cnoeabs.peaks (0.90, 1.98, 32.13 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.97: QG1 VAL 49 + HB3 PRO 68 OK 88 89 100 99 3.5-5.9 6905/2.3=80, 7226/1.8=49...(11) QG2 VAL 49 + HB3 PRO 68 OK 78 81 100 97 4.2-5.7 ~6905=58, 7240/3.9=45...(9) Violated in 3 structures by 0.07 A. Peak 7229 from cnoeabs.peaks (0.68, 1.98, 32.13 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 66 + HB3 PRO 68 OK 90 90 100 100 4.4-5.2 7181/1.8=85, 7179/2.3=83...(16) HG3 GLU 75 - HB3 PRO 68 far 0 76 0 - 9.5-12.3 Violated in 7 structures by 0.03 A. Peak 7232 from cnoeabs.peaks (0.12, 1.98, 27.06 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.55: QG1 VAL 110 + HG LEU 114 OK 55 55 100 100 2.4-3.5 7875/2.1=84, 7874/2.1=74...(15) QD2 LEU 84 - HG LEU 114 far 0 55 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 7233 from cnoeabs.peaks (0.69, 1.87, 27.06 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 66 + HG3 PRO 68 OK 100 100 100 100 4.1-4.4 7179=98, 7181/2.3=66...(14) QD2 LEU 54 - HG LEU 55 far 0 79 0 - 6.3-7.1 QD2 LEU 24 - HG LEU 55 far 0 53 0 - 8.0-10.0 HG3 GLU 75 - HG3 PRO 68 far 0 96 0 - 8.6-12.0 QG1 VAL 66 - HG LEU 55 far 0 91 0 - 8.7-11.1 Violated in 19 structures by 0.17 A. Peak 7234 from cnoeabs.peaks (0.70, 1.98, 27.06 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 66 + HG2 PRO 68 OK 100 100 100 100 3.2-5.1 7179/1.8=71, 7181/2.3=57...(14) QD1 LEU 114 + HG LEU 114 OK 39 39 100 100 2.1-2.1 2.1=100 QD2 LEU 54 + HG LEU 114 OK 38 66 85 68 4.2-5.5 5096/2.1=21, ~6985=18...(11) HG3 GLU 75 - HG2 PRO 68 far 0 99 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7235 from cnoeabs.peaks (0.68, 3.91, 51.16 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 66 + HD2 PRO 68 OK 90 90 100 100 1.8-2.8 7179/2.3=69, 7181/3.0=56...(20) QG1 VAL 66 + HD3 PRO 68 OK 90 90 100 100 3.2-4.1 7179/2.3=69, 7181/3.0=56...(21) HG3 GLU 75 - HD3 PRO 68 far 0 76 0 - 7.1-9.4 HG3 GLU 75 - HD2 PRO 68 far 0 76 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 7236 from cnoeabs.peaks (0.77, 3.92, 51.16 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 66 + HD2 PRO 68 OK 100 100 100 100 4.1-5.4 ~7179=58, ~7233=56...(21) QG2 VAL 66 + HD3 PRO 68 OK 85 100 85 100 5.3-6.3 ~7179=58, ~7233=56...(22) QG2 ILE 63 - HD2 PRO 68 far 0 98 0 - 6.4-7.2 QG2 ILE 63 - HD3 PRO 68 far 0 98 0 - 7.5-8.2 Violated in 9 structures by 0.10 A. Peak 7237 from cnoeabs.peaks (2.84, 3.92, 51.16 ppm; 4.39 A): 4 out of 8 assignments used, quality = 1.00: HB2 TYR 67 + HD3 PRO 68 OK 100 100 100 100 4.4-4.8 4.8=77, 3.0/8314=42...(16) HB3 TYR 67 + HD3 PRO 68 OK 100 100 100 100 3.4-4.2 4.8=77, 3.0/8314=42...(15) HB2 TYR 67 + HD2 PRO 68 OK 99 100 100 99 5.1-5.2 4.8=77, 3.0/8314=42...(17) HB3 TYR 67 + HD2 PRO 68 OK 99 100 100 99 4.5-4.9 4.8=77, 3.0/8314=42...(15) HG CYS 52 - HD2 PRO 68 far 0 93 0 - 6.7-10.0 HB2 ASN 79 - HD2 PRO 68 far 0 100 0 - 7.0-9.4 HB2 ASN 79 - HD3 PRO 68 far 0 100 0 - 7.7-9.5 HG CYS 52 - HD3 PRO 68 far 0 93 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 7238 from cnoeabs.peaks (9.60, 3.91, 51.16 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H TYR 67 + HD2 PRO 68 OK 100 100 100 100 3.8-4.4 4.8=100 H TYR 67 + HD3 PRO 68 OK 100 100 100 100 4.4-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 7239 from cnoeabs.peaks (7.20, 3.91, 51.16 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 67 + HD3 PRO 68 OK 98 100 100 98 2.9-4.1 4577/3.8=72, 4829/4.8=55...(11) QD TYR 67 + HD2 PRO 68 OK 98 100 100 98 3.9-5.1 4577/3.8=72, 4829/4.8=55...(11) H LYS 65 - HD2 PRO 68 far 0 85 0 - 8.2-9.3 H LYS 65 - HD3 PRO 68 far 0 85 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 7245 from cnoeabs.peaks (3.47, 4.58, 53.03 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 70 + HA GLU 69 OK 99 99 100 100 2.1-2.3 7266=99, 1.8/7265=76...(12) HD3 PRO 70 - HA ASP 47 far 0 95 0 - 6.0-7.2 HB2 SER 44 - HA ASP 47 far 0 91 0 - 8.1-9.9 HB3 SER 44 - HA ASP 47 far 0 52 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 7246 from cnoeabs.peaks (3.59, 4.58, 53.03 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.92: HD2 PRO 70 + HA GLU 69 OK 80 81 100 99 3.0-3.1 3.8=99 HA2 GLY 48 + HA ASP 47 OK 59 94 100 62 4.4-5.2 ~207=24, ~209=22...(6) HD2 PRO 70 - HA ASP 47 far 0 74 0 - 6.5-7.5 HA GLU 75 - HA ASP 47 far 0 96 0 - 7.8-9.7 HA LEU 51 - HA ASP 47 far 0 52 0 - 8.5-10.3 HA GLU 75 - HA GLU 69 far 0 100 0 - 9.0-10.6 HA2 GLY 48 - HA GLU 69 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 7247 from cnoeabs.peaks (3.46, 2.15, 36.01 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 70 + HG2 GLU 69 OK 100 100 100 100 4.2-5.2 7266/3778=84...(8) Violated in 8 structures by 0.10 A. Peak 7248 from cnoeabs.peaks (3.46, 2.09, 36.01 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 70 + HG3 GLU 69 OK 100 100 100 100 5.2-5.3 7266/3784=87...(8) Violated in 20 structures by 0.18 A. Peak 7249 from cnoeabs.peaks (3.61, 2.09, 36.01 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 70 + HG3 GLU 69 OK 100 100 100 100 5.0-5.5 7265/3784=90...(11) Violated in 12 structures by 0.05 A. Peak 7250 from cnoeabs.peaks (3.60, 2.15, 36.01 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 70 + HG2 GLU 69 OK 97 97 100 100 4.7-5.3 1.8/7247=90...(9) HA GLU 75 - HG2 GLU 69 far 0 90 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 7251 from cnoeabs.peaks (3.45, 1.94, 30.00 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 70 + HB3 GLU 69 OK 97 97 100 100 4.5-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 7252 from cnoeabs.peaks (3.45, 1.83, 30.00 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 70 + HB2 GLU 69 OK 97 97 100 100 4.3-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 7253 from cnoeabs.peaks (1.44, 2.24, 33.65 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLU 75 + HB2 PRO 70 OK 99 99 100 100 2.1-5.5 7316=87, 7315/1.8=83...(21) HD2 LYS 65 - HB2 PRO 70 far 0 100 0 - 7.4-11.6 HD3 LYS 65 - HB2 PRO 70 far 0 100 0 - 7.5-12.4 HD2 LYS 46 - HB2 PRO 70 far 0 92 0 - 8.2-13.3 QB ALA 98 - HB2 PRO 70 far 0 83 0 - 9.1-10.6 HB2 LEU 51 - HB2 PRO 70 far 0 76 0 - 9.7-13.3 Violated in 1 structures by 0.04 A. Peak 7254 from cnoeabs.peaks (0.89, 2.24, 33.65 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.45: QG1 VAL 49 + HB2 PRO 70 OK 45 100 45 100 5.8-7.9 ~6909=76, ~8280=69...(15) HG13 ILE 80 - HB2 PRO 70 far 0 87 0 - 6.8-11.0 Violated in 20 structures by 1.60 A. Peak 7255 from cnoeabs.peaks (2.82, 2.10, 33.65 ppm; 4.20 A): 3 out of 4 assignments used, quality = 0.99: HB3 TYR 67 + HB3 PRO 70 OK 82 85 100 96 1.9-4.6 8312/2.3=26, 1.8/7377=25...(23) HB2 TYR 67 + HB3 PRO 70 OK 81 85 100 96 2.2-5.5 8312/2.3=25, 1.8/7377=25...(23) HB2 CYS 76 + HB3 PRO 70 OK 63 100 65 96 3.3-7.1 3.0/8319=46, ~8320=41...(15) HB2 ASN 79 - HB3 PRO 70 far 0 76 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 7256 from cnoeabs.peaks (1.77, 2.10, 33.65 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + HB3 PRO 70 OK 100 100 100 100 2.2-5.8 1.8/7257=72, ~7253=52...(19) HG3 ARG 71 + HB3 PRO 70 OK 32 87 45 82 4.9-7.5 5.0/329=43, 4.0/3817=20...(12) HB3 LYS 46 - HB3 PRO 70 far 0 76 0 - 8.3-12.8 HB VAL 66 - HB3 PRO 70 far 0 65 0 - 9.0-11.5 Violated in 2 structures by 0.06 A. Peak 7257 from cnoeabs.peaks (1.44, 2.10, 33.65 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLU 75 + HB3 PRO 70 OK 96 96 100 100 2.0-4.9 7315=89, 7253/1.8=76...(20) HD2 LYS 65 - HB3 PRO 70 far 0 100 0 - 6.8-13.2 HD3 LYS 65 - HB3 PRO 70 far 0 100 0 - 7.7-13.3 HD2 LYS 46 - HB3 PRO 70 far 0 83 0 - 7.9-12.7 QB ALA 98 - HB3 PRO 70 far 0 92 0 - 9.1-10.9 Violated in 3 structures by 0.02 A. Peak 7258 from cnoeabs.peaks (0.92, 2.10, 33.65 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 49 + HB3 PRO 70 OK 100 100 100 100 4.0-5.6 6909/2.3=97, 6906/3.0=91...(13) Violated in 4 structures by 0.09 A. Peak 7259 from cnoeabs.peaks (2.84, 2.24, 33.65 ppm; 4.40 A): 3 out of 5 assignments used, quality = 1.00: HB3 TYR 67 + HB2 PRO 70 OK 98 100 100 98 1.9-4.4 8312/2.3=33, 7377/1.8=32...(22) HB2 TYR 67 + HB2 PRO 70 OK 98 100 100 98 2.4-4.5 8312/2.3=33, 7377/1.8=32...(22) HB2 CYS 76 + HB2 PRO 70 OK 48 76 65 98 3.6-6.4 3.0/8320=67, 4.0/7322=46...(13) HB2 ASN 79 - HB2 PRO 70 far 5 100 5 - 5.6-8.6 HG CYS 52 - HB2 PRO 70 far 0 97 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 7260 from cnoeabs.peaks (0.92, 2.35, 28.63 ppm; 3.78 A): 3 out of 12 assignments used, quality = 1.00: QG2 VAL 49 + HG2 PRO 70 OK 100 100 100 100 2.1-4.5 8280=92, 6909/1.8=82...(14) QD1 ILE 63 + HB3 GLU 82 OK 61 64 100 96 1.9-4.6 8648/3.0=39, 7150/3.0=34...(17) QD1 ILE 63 + HB2 GLU 82 OK 61 64 100 96 3.1-5.0 8648/3.0=39, 7150/3.0=34...(18) QD1 LEU 55 - HB3 GLU 82 lone 4 78 35 16 4.0-7.7 7465/4.3=9, 8280=4, 7457/3.7=4 QD1 LEU 55 - HB2 GLU 82 far 4 78 5 - 5.2-8.7 QG2 VAL 49 - HB2 GLU 82 far 0 97 0 - 7.0-8.6 QG2 VAL 49 - HB3 GLU 82 far 0 97 0 - 7.6-9.1 HB2 GLN 42 - HB2 GLN 103 far 0 75 0 - 8.0-11.2 QD1 LEU 117 - HB3 GLU 82 far 0 97 0 - 8.6-11.2 QD1 LEU 27 - HG2 PRO 70 far 0 97 0 - 9.4-12.3 QD1 ILE 63 - HG2 PRO 70 far 0 68 0 - 9.7-12.0 QD1 LEU 117 - HB2 GLU 82 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 7261 from cnoeabs.peaks (0.75, 2.35, 28.63 ppm; 4.76 A): 4 out of 11 assignments used, quality = 1.00: QG2 ILE 63 + HB3 GLU 82 OK 95 95 100 100 2.2-4.7 7143/3.0=78, 8649/3.0=78...(21) QG2 ILE 63 + HB2 GLU 82 OK 95 95 100 100 3.2-5.0 7143/3.0=78, 8649/3.0=78...(21) QG2 VAL 66 + HB2 GLU 82 OK 65 76 100 86 2.7-5.4 7455/3.0=31, 7453/3.0=28...(11) QG2 VAL 66 + HB3 GLU 82 OK 65 76 100 85 3.0-5.2 7455/3.0=31, 7453/3.0=28...(11) QG2 VAL 66 - HG2 PRO 70 poor 17 81 30 70 5.5-8.4 7192/8280=34...(7) QD1 LEU 84 - HB2 GLU 82 far 5 97 5 - 5.9-7.1 QD1 LEU 84 - HB3 GLU 82 far 5 97 5 - 6.0-7.6 QG2 ILE 63 - HG2 PRO 70 far 0 98 0 - 8.9-11.5 QD1 LEU 91 - HB3 GLU 82 far 0 96 0 - 9.0-12.6 QD1 LEU 84 - HB2 GLN 103 far 0 74 0 - 9.6-11.3 QD2 LEU 93 - HB3 GLU 82 far 0 98 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 7262 from cnoeabs.peaks (0.92, 3.61, 49.41 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 49 + HD2 PRO 70 OK 100 100 100 100 2.5-3.7 6906/1.8=76, 6909/2.3=67...(17) Violated in 1 structures by 0.01 A. Peak 7263 from cnoeabs.peaks (0.92, 3.46, 49.41 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 49 + HD3 PRO 70 OK 100 100 100 100 2.6-4.1 6906=100, 7262/1.8=73...(13) QD1 LEU 27 - HD3 PRO 70 far 0 97 0 - 9.7-12.0 Violated in 4 structures by 0.04 A. Peak 7264 from cnoeabs.peaks (0.89, 2.04, 28.63 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 49 - HG3 PRO 70 far 15 100 15 - 4.9-6.2 HG13 ILE 80 - HG3 PRO 70 far 0 87 0 - 7.9-11.5 Violated in 20 structures by 1.68 A. Peak 7265 from cnoeabs.peaks (4.58, 3.61, 49.41 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 69 + HD2 PRO 70 OK 99 100 100 100 3.0-3.1 3.8=78, 7266/1.8=74...(12) HA ASP 47 - HD2 PRO 70 far 0 100 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 7266 from cnoeabs.peaks (4.58, 3.46, 49.41 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 69 + HD3 PRO 70 OK 99 100 100 99 2.1-2.3 7245=78, 7265/1.8=66...(12) HA ASP 47 - HD3 PRO 70 far 0 100 0 - 6.0-7.2 HA LEU 45 - HD3 PRO 70 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 7267 from cnoeabs.peaks (8.11, 2.10, 33.65 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: HD22 ASN 79 + HB3 PRO 70 OK 99 99 100 100 3.1-5.8 7272/2.3=91, ~7273=64...(19) Violated in 8 structures by 0.19 A. Peak 7268 from cnoeabs.peaks (7.40, 2.10, 33.65 ppm; 4.34 A): 3 out of 3 assignments used, quality = 0.99: HD21 ASN 79 + HB3 PRO 70 OK 85 100 85 100 4.0-6.3 7273/2.3=74, 1.7/7267=65...(21) H GLU 75 + HB3 PRO 70 OK 83 99 85 100 4.5-6.6 7305/1.8=64, 7304=64...(11) H SER 72 + HB3 PRO 70 OK 79 92 90 95 3.5-5.9 334/329=60, 7284/7315=41...(9) Violated in 3 structures by 0.01 A. Peak 7269 from cnoeabs.peaks (7.42, 2.24, 33.65 ppm; 3.90 A): 3 out of 3 assignments used, quality = 0.95: HD21 ASN 79 + HB2 PRO 70 OK 82 92 90 99 3.4-5.8 7380/2.3=50, ~7272=46...(20) H SER 72 + HB2 PRO 70 OK 57 100 65 88 2.1-6.4 334/3.9=53, 7284/7253=35...(6) H GLU 75 + HB2 PRO 70 OK 40 71 60 95 3.9-6.4 4.0/7253=37, 7305=37...(11) Violated in 13 structures by 0.17 A. Peak 7270 from cnoeabs.peaks (7.41, 2.35, 28.63 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.96: HD21 ASN 79 + HG2 PRO 70 OK 95 100 95 100 2.9-6.1 7273/1.8=78, ~7272=67...(22) HE21 GLN 105 + HB2 GLN 103 OK 23 59 100 40 2.8-5.3 336/1.8=21, 6.3/7271=10...(5) H SER 72 - HG2 PRO 70 poor 19 97 20 - 3.2-8.1 HD21 ASN 79 - HB2 GLU 82 far 5 98 5 - 5.9-7.6 H GLU 75 - HG2 PRO 70 far 5 95 5 - 5.8-8.6 HD21 ASN 79 - HB3 GLU 82 far 0 98 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 7271 from cnoeabs.peaks (8.11, 2.35, 28.63 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: HD22 ASN 79 + HG2 PRO 70 OK 100 100 100 100 2.3-5.6 7272/1.8=93, 1.7/7270=66...(20) H GLN 105 + HB2 GLN 103 OK 53 55 100 96 2.4-4.6 7781/1.8=68, 520/4.4=50...(9) HD22 ASN 79 - HB2 GLU 82 far 0 98 0 - 6.2-7.6 H LEU 55 - HB3 GLU 82 far 0 91 0 - 6.8-9.9 HD22 ASN 79 - HB3 GLU 82 far 0 98 0 - 7.0-8.7 H LEU 55 - HB2 GLU 82 far 0 91 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 7272 from cnoeabs.peaks (8.11, 2.04, 28.63 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.85: HD22 ASN 79 + HG3 PRO 70 OK 85 100 85 99 2.8-6.2 1.7/7273=65, 7267/2.3=44...(17) Violated in 17 structures by 0.77 A. Peak 7273 from cnoeabs.peaks (7.40, 2.04, 28.63 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.89: HD21 ASN 79 + HG3 PRO 70 OK 89 99 90 100 3.7-6.5 1.7/7272=85, 7380=75...(19) H SER 72 - HG3 PRO 70 far 8 81 10 - 4.4-7.3 H GLU 75 - HG3 PRO 70 far 0 100 0 - 5.8-8.9 Violated in 17 structures by 0.68 A. Peak 7274 from cnoeabs.peaks (8.26, 3.61, 49.41 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: H GLU 69 + HD2 PRO 70 OK 100 100 100 100 2.9-3.3 7244=100, 7243/1.8=82...(21) H VAL 49 + HD2 PRO 70 OK 21 96 25 87 5.3-6.4 992/7262=68...(6) Violated in 0 structures by 0.00 A. Peak 7275 from cnoeabs.peaks (8.12, 3.61, 49.41 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.87: HD22 ASN 79 + HD2 PRO 70 OK 87 87 100 100 3.2-5.0 1.7/7276=79, 7272/2.3=73...(18) Violated in 0 structures by 0.00 A. Peak 7276 from cnoeabs.peaks (7.42, 3.61, 49.41 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.93: HD21 ASN 79 + HD2 PRO 70 OK 93 93 100 100 4.3-6.1 1.7/7275=84, 7380/2.3=82...(19) H SER 72 - HD2 PRO 70 far 10 100 10 - 5.6-8.3 H GLU 75 - HD2 PRO 70 far 0 73 0 - 7.6-9.2 Violated in 4 structures by 0.08 A. Peak 7277 from cnoeabs.peaks (8.26, 3.46, 49.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: H GLU 69 + HD3 PRO 70 OK 100 100 100 100 3.7-4.0 7243=99, 7244/1.8=87...(17) H VAL 49 - HD3 PRO 70 poor 19 96 25 80 5.5-6.8 992/6906=72, 212/1.8=17 Violated in 0 structures by 0.00 A. Peak 7278 from cnoeabs.peaks (8.13, 3.46, 49.41 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.60: HD22 ASN 79 + HD3 PRO 70 OK 60 60 100 100 4.5-6.6 7275/1.8=76, ~7273=71...(16) Violated in 6 structures by 0.19 A. Peak 7281 from cnoeabs.peaks (8.35, 4.14, 66.71 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.92: H SER 74 + HB3 SER 72 OK 92 99 100 94 2.4-3.3 7282/1.8=69, 346/4.5=45...(8) Violated in 0 structures by 0.00 A. Peak 7282 from cnoeabs.peaks (8.36, 3.77, 66.71 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.78: H SER 74 + HB2 SER 72 OK 78 85 100 92 2.6-4.7 7281/1.8=76, 346/4.5=41...(5) Violated in 2 structures by 0.01 A. Peak 7286 from cnoeabs.peaks (1.77, 3.77, 66.71 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.53: HB2 GLU 75 + HB2 SER 72 OK 53 100 85 63 2.1-7.5 3954/3.9=27, 4.0/3898=24...(4) HG3 ARG 71 - HB2 SER 72 poor 8 87 35 28 4.0-7.8 5705/3.9=21, 3.0/2379=8 Violated in 7 structures by 0.42 A. Peak 7290 from cnoeabs.peaks (1.23, 1.84, 35.91 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 77 + HG2 GLU 73 OK 99 100 100 100 3.4-5.8 2.1/8741=46, 7344=44...(18) HG LEU 77 + HG3 GLU 73 OK 99 100 100 100 3.0-5.7 2.1/8741=46, 2.1/7346=45...(18) HG LEU 77 - HG2 GLU 75 far 0 65 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 7291 from cnoeabs.peaks (6.88, 3.74, 59.68 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 102 + HA GLU 73 OK 99 99 100 100 2.8-4.2 4749=99, 4757/3.0=67...(9) HE22 GLN 103 - HA GLU 73 far 0 81 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 7292 from cnoeabs.peaks (6.87, 2.19, 29.69 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: QE TYR 102 + HB2 GLU 73 OK 100 100 100 100 2.3-5.0 4757/1.8=94, 4756=92...(8) QE TYR 102 - HG12 ILE 80 far 10 64 15 - 6.0-8.0 HE22 GLN 103 - HB2 GLU 73 far 8 76 10 - 5.5-8.1 H LYS 46 - HG12 ILE 80 far 0 40 0 - 6.4-7.6 HE22 GLN 103 - HG12 ILE 80 far 0 42 0 - 8.6-13.1 Violated in 1 structures by 0.01 A. Peak 7293 from cnoeabs.peaks (6.86, 1.84, 35.91 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 102 + HG3 GLU 73 OK 99 100 100 100 2.0-4.4 4757/2.9=70, 4756/2.9=69...(11) QE TYR 102 + HG2 GLU 73 OK 99 100 100 100 2.4-5.1 4757/2.9=70, 4756/2.9=69...(11) QE TYR 102 - HG2 GLU 75 far 0 65 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 7295 from cnoeabs.peaks (7.56, 3.78, 62.01 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: H CYS 76 + HB3 SER 74 OK 98 100 100 98 4.7-5.6 1646/3.0=80, 356/4.6=68...(9) H CYS 76 + HB2 SER 74 OK 98 100 100 98 4.8-5.5 1646/3.0=80, 356/4.6=68...(10) Violated in 0 structures by 0.00 A. Peak 7296 from cnoeabs.peaks (8.07, 3.78, 62.01 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.99: H SER 78 + HB3 SER 74 OK 93 100 100 93 4.6-6.2 1658/3.0=77, 4.3/7300=28...(6) H SER 78 + HB2 SER 74 OK 87 100 95 92 5.6-6.7 1658/3.0=77...(6) Violated in 5 structures by 0.07 A. Peak 7298 from cnoeabs.peaks (0.69, 3.95, 61.57 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 77 + HA SER 74 OK 100 100 100 100 1.9-3.6 7353=89, 2.1/8510=54...(13) HG3 GLU 75 - HA SER 74 far 4 87 5 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 7299 from cnoeabs.peaks (1.80, 3.78, 62.01 ppm; 4.81 A): 4 out of 4 assignments used, quality = 0.99: HG2 GLU 75 + HB2 SER 74 OK 84 97 100 87 3.1-6.1 1132/4.6=50, 7302/3.0=34...(9) HG2 GLU 75 + HB3 SER 74 OK 79 97 95 86 3.2-6.8 1132/4.6=50, 7302/3.0=34...(8) HB2 GLU 75 + HB2 SER 74 OK 58 65 100 88 4.3-6.2 1130/4.6=42, 7302/3.0=27...(9) HB2 GLU 75 + HB3 SER 74 OK 57 65 100 88 4.7-6.1 1130/4.6=42, 7302/3.0=27...(8) Violated in 0 structures by 0.00 A. Peak 7300 from cnoeabs.peaks (1.69, 3.78, 62.01 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.86: HB3 LEU 77 + HB3 SER 74 OK 68 68 100 100 4.3-6.2 ~6087=58, ~6088=53...(10) HB3 LEU 77 + HB2 SER 74 OK 58 68 85 100 5.5-7.1 ~6087=58, ~6088=53...(10) Violated in 6 structures by 0.09 A. Peak 7301 from cnoeabs.peaks (0.67, 3.78, 62.01 ppm; 4.52 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 77 + HB3 SER 74 OK 91 92 100 99 3.7-5.6 7298/3.0=68, ~8510=40...(13) QD1 LEU 77 + HB2 SER 74 OK 86 92 95 99 4.3-6.1 7298/3.0=68, ~8510=40...(13) HG3 GLU 75 + HB2 SER 74 OK 45 60 95 80 3.3-6.8 5.1/5718=23, ~7302=22...(10) HG3 GLU 75 + HB3 SER 74 OK 36 60 75 79 3.8-7.1 5.1/5718=23, ~7302=22...(9) Violated in 0 structures by 0.00 A. Peak 7302 from cnoeabs.peaks (1.80, 3.95, 61.57 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.92: HG2 GLU 75 + HA SER 74 OK 79 89 100 89 5.1-6.5 1132/3.6=60, 360/1646=29...(8) HB2 GLU 75 + HA SER 74 OK 62 81 80 96 5.6-6.6 1130/3.6=67, 4.3/1646=65...(11) Violated in 19 structures by 0.07 A. Peak 7308 from cnoeabs.peaks (3.77, 3.58, 59.35 ppm; 4.52 A): 3 out of 4 assignments used, quality = 1.00: HB3 SER 74 + HA GLU 75 OK 92 97 100 95 3.8-4.3 5718/2.9=36, 3945/4.7=29...(14) HB2 SER 74 + HA GLU 75 OK 91 96 100 95 4.4-5.6 5718/2.9=36, 3945/4.7=29...(15) HB2 SER 72 + HA GLU 75 OK 51 99 55 93 4.4-7.7 7286/3.0=51, 3.9/7287=45...(7) HA GLU 73 - HA GLU 75 far 0 65 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 7309 from cnoeabs.peaks (2.81, 3.58, 59.35 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: HB2 CYS 76 + HA GLU 75 OK 98 100 100 99 5.5-6.3 1136/3.6=87, 364/6092=58...(9) HB2 TYR 67 + HA GLU 75 OK 71 71 100 100 4.0-5.5 2.6/4686=93, 4.5/4693=69...(19) HB3 TYR 67 + HA GLU 75 OK 71 71 100 100 4.6-5.8 2.6/4686=93, 4.5/4693=69...(18) HB2 ASN 79 - HA GLU 75 far 3 60 5 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 7310 from cnoeabs.peaks (2.08, 3.58, 59.35 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.65: HB3 PRO 70 + HA GLU 75 OK 65 68 95 100 4.1-6.8 7315/3.0=72, ~7253=56...(21) HB3 ARG 81 - HA GLU 75 far 0 68 0 - 8.8-9.9 Violated in 6 structures by 0.16 A. Peak 7312 from cnoeabs.peaks (2.83, 1.78, 30.37 ppm; 4.93 A): 3 out of 5 assignments used, quality = 1.00: HB3 TYR 67 + HB2 GLU 75 OK 94 95 100 100 2.7-5.9 2.6/8333=66, ~8332=53...(21) HB2 TYR 67 + HB2 GLU 75 OK 90 95 95 100 2.7-6.5 2.6/8333=66, ~8332=53...(21) HB2 CYS 76 + HB2 GLU 75 OK 89 99 95 94 4.2-6.7 1136/358=72...(7) HB2 ASN 79 - HB2 GLU 75 far 0 89 0 - 7.2-10.2 HG CYS 52 - HB2 GLU 75 far 0 68 0 - 9.1-12.5 Violated in 1 structures by 0.01 A. Peak 7315 from cnoeabs.peaks (2.09, 1.45, 30.37 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: HB3 PRO 70 + HB3 GLU 75 OK 93 93 100 100 2.0-4.9 7257=83, 1.8/7253=72...(20) HG3 GLU 69 - HB3 GLU 75 far 0 100 0 - 8.1-10.5 Violated in 3 structures by 0.04 A. Peak 7316 from cnoeabs.peaks (2.24, 1.45, 30.37 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 70 + HB3 GLU 75 OK 100 100 100 100 2.1-5.5 7253=99, 1.8/7315=88...(21) HB2 PRO 68 - HB3 GLU 75 far 0 99 0 - 9.3-11.5 Violated in 1 structures by 0.03 A. Peak 7317 from cnoeabs.peaks (2.84, 1.45, 30.37 ppm; 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 TYR 67 + HB3 GLU 75 OK 100 100 100 100 3.0-4.9 2.6/8332=62, ~8333=42...(24) HB2 TYR 67 + HB3 GLU 75 OK 100 100 100 100 3.0-5.3 2.6/8332=62, ~8333=42...(24) HB2 CYS 76 + HB3 GLU 75 OK 50 87 65 88 4.9-6.9 1136/4.3=53...(8) HB2 ASN 79 - HB3 GLU 75 far 0 99 0 - 6.6-9.2 HG CYS 52 - HB3 GLU 75 far 0 92 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 7318 from cnoeabs.peaks (4.48, 1.45, 30.37 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 70 + HB3 GLU 75 OK 100 100 100 100 2.1-4.9 2.3/7315=88, 2.3/7253=84...(14) HA ARG 71 + HB3 GLU 75 OK 65 100 65 100 4.9-7.6 3.0/7279=80, 3.6/7284=77...(8) Violated in 0 structures by 0.00 A. Peak 7319 from cnoeabs.peaks (4.50, 1.78, 30.37 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.97: HA PRO 70 + HB2 GLU 75 OK 90 90 100 100 2.8-5.0 2.3/7256=61, ~7315=57...(17) HA ARG 71 + HB2 GLU 75 OK 70 90 80 97 4.3-7.3 3.0/8335=63, ~7279=50...(7) Violated in 1 structures by 0.01 A. Peak 7325 from cnoeabs.peaks (2.21, 4.36, 62.51 ppm; 5.19 A): 1 out of 4 assignments used, quality = 0.57: HB2 PRO 70 + HA CYS 76 OK 57 57 100 100 2.4-5.1 1.8/8319=83, 2.3/7326=82...(15) HB VAL 49 - HA CYS 76 far 7 65 10 - 5.6-8.0 HB2 GLU 73 - HA CYS 76 far 4 73 5 - 6.5-8.6 HB2 PRO 68 - HA CYS 76 far 0 83 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 7326 from cnoeabs.peaks (2.06, 4.36, 62.51 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.87: HG3 PRO 70 + HA CYS 76 OK 87 92 95 100 3.4-6.4 2.3/8320=78, 2.3/8319=68...(14) HB3 ARG 81 - HA CYS 76 far 0 100 0 - 9.4-10.8 Violated in 2 structures by 0.09 A. Peak 7327 from cnoeabs.peaks (2.98, 2.82, 27.90 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: HB3 TYR 102 - HB2 CYS 76 far 14 95 15 - 4.6-7.9 Violated in 20 structures by 2.30 A. Peak 7328 from cnoeabs.peaks (7.22, 2.82, 27.90 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 102 + HB2 CYS 76 OK 99 99 100 100 3.6-5.6 2.2/4752=93, ~4750=76...(9) QD TYR 67 - HB2 CYS 76 poor 20 89 35 63 6.1-7.5 4686/7309=19, ~6101=18...(7) QE PHE 96 - HB2 CYS 76 far 0 63 0 - 9.3-11.5 Violated in 4 structures by 0.04 A. Peak 7329 from cnoeabs.peaks (6.86, 2.82, 27.90 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 102 + HB2 CYS 76 OK 100 100 100 100 2.3-4.5 7749=99, 4750/1.8=96...(10) Violated in 0 structures by 0.00 A. Peak 7330 from cnoeabs.peaks (7.40, 4.36, 62.51 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + HA CYS 76 OK 98 100 100 98 2.7-4.2 1153/1662=54...(12) H GLU 75 + HA CYS 76 OK 97 99 100 98 5.0-5.4 356/2.9=79, 7306/3.0=55...(6) H SER 72 - HA CYS 76 far 5 92 5 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 7331 from cnoeabs.peaks (4.58, 2.82, 27.90 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.88: HA ASP 47 + HB2 CYS 76 OK 88 100 100 88 4.0-5.8 7332/1.8=79...(4) HA ASN 99 - HB2 CYS 76 far 0 68 0 - 7.6-10.2 HA GLU 69 - HB2 CYS 76 far 0 100 0 - 8.5-11.0 HA LEU 45 - HB2 CYS 76 far 0 97 0 - 9.4-11.2 Violated in 13 structures by 0.35 A. Peak 7332 from cnoeabs.peaks (4.58, 3.11, 27.90 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.87: HA ASP 47 + HB3 CYS 76 OK 87 100 100 87 2.5-5.1 7331/1.8=76...(3) HA ASN 99 - HB3 CYS 76 far 0 81 0 - 7.9-10.2 HA LEU 45 - HB3 CYS 76 far 0 90 0 - 8.0-10.9 HA GLU 69 - HB3 CYS 76 far 0 100 0 - 8.8-11.8 Violated in 5 structures by 0.14 A. Peak 7333 from cnoeabs.peaks (7.23, 3.11, 27.90 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 102 + HB3 CYS 76 OK 99 99 100 100 3.0-6.0 2.2/4750=98, ~4752=78...(7) HE ARG 71 - HB3 CYS 76 far 0 76 0 - 8.5-13.0 QE PHE 96 - HB3 CYS 76 far 0 93 0 - 9.1-12.1 Violated in 2 structures by 0.06 A. Peak 7334 from cnoeabs.peaks (6.87, 3.11, 27.90 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + HB3 CYS 76 OK 100 100 100 100 2.1-4.5 4750=100, 4752/1.8=96...(9) H LYS 46 - HB3 CYS 76 far 0 63 0 - 7.0-10.0 HE22 GLN 103 - HB3 CYS 76 far 0 65 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 7336 from cnoeabs.peaks (7.88, 0.57, 22.68 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H GLN 103 + QD2 LEU 77 OK 93 93 100 100 4.2-5.0 7768=92, 1738/7677=71...(10) Violated in 3 structures by 0.01 A. Peak 7337 from cnoeabs.peaks (7.23, 0.57, 22.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 102 + QD2 LEU 77 OK 100 100 100 100 2.0-2.8 4748=100, 2.5/7349=64...(26) QE PHE 96 - QD2 LEU 77 far 0 85 0 - 5.6-6.4 QD TYR 67 - QD2 LEU 77 far 0 68 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 7338 from cnoeabs.peaks (6.88, 0.57, 22.68 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.99: QE TYR 102 + QD2 LEU 77 OK 97 97 100 100 3.4-4.1 4762=95, 2.2/4748=95...(21) HE22 GLN 103 + QD2 LEU 77 OK 64 89 80 90 3.2-7.2 1.7/7776=66...(4) H LYS 46 - QD2 LEU 77 far 0 87 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 7339 from cnoeabs.peaks (7.22, 0.69, 25.71 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: QD TYR 102 + QD1 LEU 77 OK 100 100 100 100 3.1-4.1 4747=99, 4748/2.1=93...(19) QE PHE 96 - QD2 LEU 54 poor 19 35 55 - 5.3-6.6 H VAL 26 - QD2 LEU 54 far 0 29 0 - 6.6-7.3 QD TYR 67 - QD1 LEU 77 far 0 81 0 - 7.3-8.3 QE PHE 40 - QD2 LEU 54 far 0 57 0 - 7.5-9.1 QE PHE 96 - QD1 LEU 77 far 0 73 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 7340 from cnoeabs.peaks (6.88, 0.69, 25.71 ppm; 4.59 A): 3 out of 5 assignments used, quality = 0.99: QE TYR 102 + QD1 LEU 77 OK 97 97 100 100 3.5-4.8 4761=93, 4762/2.1=85...(14) HZ3 TRP 20 + QD2 LEU 54 OK 48 48 100 100 2.3-3.1 2.4/4664=78, 6979/2.1=67...(18) HE22 GLN 103 + QD1 LEU 77 OK 38 89 55 78 3.6-7.2 ~7776=48, 7764/4747=39 H LYS 46 - QD2 LEU 54 far 0 43 0 - 8.1-9.5 H LYS 46 - QD1 LEU 77 far 0 87 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7341 from cnoeabs.peaks (8.78, 0.57, 22.68 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ASN 99 + QD2 LEU 77 OK 100 100 100 100 3.6-4.5 7674=100, 3.0/7677=87...(10) Violated in 0 structures by 0.00 A. Peak 7342 from cnoeabs.peaks (9.07, 0.57, 22.68 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: H ARG 81 + QD2 LEU 77 OK 95 96 100 100 4.5-5.5 7432=82, 7659/7345=68...(8) H ARG 71 - QD2 LEU 77 far 0 83 0 - 8.5-9.6 Violated in 7 structures by 0.11 A. Peak 7343 from cnoeabs.peaks (1.41, 3.84, 57.64 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 98 + HA LEU 77 OK 97 98 100 99 2.8-3.6 7345/4019=84...(10) HB3 LEU 101 - HA LEU 77 far 7 71 10 - 6.0-8.7 HB2 LEU 51 - HA LEU 77 far 0 99 0 - 7.1-9.2 HD2 LYS 65 - HA LEU 77 far 0 60 0 - 8.8-13.8 HD3 LYS 65 - HA LEU 77 far 0 60 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 7344 from cnoeabs.peaks (1.82, 1.23, 26.67 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.98: HG2 GLU 73 + HG LEU 77 OK 88 89 100 100 3.4-5.8 7354/2.1=46, 7290=42...(19) HG3 GLU 73 + HG LEU 77 OK 87 87 100 100 3.0-5.7 7346/2.1=51, 7354/2.1=45...(19) HG2 GLU 75 - HG LEU 77 far 0 99 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 7345 from cnoeabs.peaks (1.41, 0.57, 22.68 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 98 + QD2 LEU 77 OK 98 98 100 99 1.8-2.3 7667=87, 7343/4019=29...(19) HB3 LEU 101 - QD2 LEU 77 poor 14 71 20 - 4.4-7.0 HB2 LEU 51 - QD2 LEU 77 far 0 99 0 - 7.6-9.2 HD2 LYS 65 - QD2 LEU 77 far 0 60 0 - 9.5-13.7 HB VAL 110 - QD2 LEU 77 far 0 83 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 7346 from cnoeabs.peaks (1.82, 0.57, 22.68 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.92: HG3 GLU 73 + QD2 LEU 77 OK 86 87 100 100 3.3-5.6 8740=45, 7354/2.1=45...(17) HG2 GLU 73 + QD2 LEU 77 OK 40 89 45 100 3.9-6.4 7354/2.1=46, 1.8/8740=43...(17) HG2 GLU 75 - QD2 LEU 77 far 0 99 0 - 7.0-8.5 HB3 GLN 105 - QD2 LEU 77 far 0 100 0 - 7.4-8.4 Violated in 13 structures by 0.24 A. Peak 7347 from cnoeabs.peaks (1.91, 0.57, 22.68 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.99: HB ILE 80 + QD2 LEU 77 OK 97 97 100 100 3.2-4.0 7424=77, 3.2/7419=72...(14) HB3 GLU 73 + QD2 LEU 77 OK 68 100 70 98 3.8-6.1 7439/2.1=50, 2.9/7346=39...(14) HB2 ARG 81 + QD2 LEU 77 OK 27 100 30 89 5.1-7.0 8536/7667=58...(9) HG LEU 84 - QD2 LEU 77 far 0 73 0 - 6.8-8.1 HB2 LEU 84 - QD2 LEU 77 far 0 98 0 - 8.0-9.7 HB VAL 50 - QD2 LEU 77 far 0 65 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 7348 from cnoeabs.peaks (2.85, 0.57, 22.68 ppm; 4.60 A): 2 out of 6 assignments used, quality = 1.00: HB2 ASN 99 + QD2 LEU 77 OK 100 100 100 100 4.5-5.8 3.0/7677=80, 1.8/7680=69...(8) HB2 CYS 76 + QD2 LEU 77 OK 63 68 100 93 3.2-5.3 4752/4762=59...(5) HB2 ASN 79 - QD2 LEU 77 far 0 100 0 - 6.3-8.1 HB2 TYR 67 - QD2 LEU 77 far 0 99 0 - 8.1-9.2 HG CYS 52 - QD2 LEU 77 far 0 99 0 - 8.5-11.4 HB3 TYR 67 - QD2 LEU 77 far 0 99 0 - 8.6-10.5 Violated in 1 structures by 0.00 A. Peak 7349 from cnoeabs.peaks (2.98, 0.57, 22.68 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: HB3 TYR 102 + QD2 LEU 77 OK 94 95 100 100 2.0-3.2 1.8/7350=72, 2.5/4748=64...(16) HA VAL 110 - QD2 LEU 77 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 7350 from cnoeabs.peaks (3.04, 0.57, 22.68 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 102 + QD2 LEU 77 OK 100 100 100 100 1.9-2.5 1.8/7349=74, 2.5/4748=65...(15) HE2 LYS 109 - QD2 LEU 77 far 0 95 0 - 9.2-12.3 HE3 LYS 109 - QD2 LEU 77 far 0 95 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 7351 from cnoeabs.peaks (4.05, 0.57, 22.68 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 102 + QD2 LEU 77 OK 100 100 100 100 3.8-4.4 7740=100, 3.0/7349=84...(11) Violated in 0 structures by 0.00 A. Peak 7352 from cnoeabs.peaks (4.56, 0.57, 22.68 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HA ASN 99 + QD2 LEU 77 OK 100 100 100 100 2.9-3.7 7677=100, 6180/7350=56...(14) HA ASP 47 - QD2 LEU 77 far 0 78 0 - 5.5-7.6 HA ASN 79 - QD2 LEU 77 far 0 97 0 - 7.6-8.0 HA GLU 82 - QD2 LEU 77 far 0 95 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 7353 from cnoeabs.peaks (3.96, 0.69, 25.71 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: HA SER 74 + QD1 LEU 77 OK 99 99 100 100 1.9-3.6 7298=98, 8510/2.1=57...(13) HA2 GLY 25 - QD2 LEU 54 far 0 38 0 - 8.7-9.6 HA THR 23 - QD2 LEU 54 far 0 38 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7354 from cnoeabs.peaks (1.82, 0.69, 25.71 ppm; 3.53 A): 2 out of 10 assignments used, quality = 0.98: HG2 GLU 73 + QD1 LEU 77 OK 85 89 100 96 2.1-5.0 8741=34, 1.8/8741=29...(20) HG3 GLU 73 + QD1 LEU 77 OK 84 87 100 96 2.3-4.4 8741=34, 7346/2.1=32...(20) HB3 ARG 57 - QD2 LEU 54 far 0 53 0 - 5.5-7.0 HG LEU 41 - QD2 LEU 54 far 0 51 0 - 6.2-8.7 HG2 GLU 75 - QD1 LEU 77 far 0 99 0 - 6.5-7.7 HG3 ARG 53 - QD2 LEU 54 far 0 55 0 - 6.9-8.3 HB3 GLU 56 - QD2 LEU 54 far 0 27 0 - 7.6-8.9 HG13 ILE 63 - QD2 LEU 54 far 0 57 0 - 7.9-9.3 HG12 ILE 22 - QD2 LEU 54 far 0 32 0 - 8.1-9.2 HB3 GLN 105 - QD1 LEU 77 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 7355 from cnoeabs.peaks (1.90, 1.19, 41.21 ppm; 4.91 A): 3 out of 5 assignments used, quality = 0.93: HB ILE 80 + HB2 LEU 77 OK 83 83 100 100 3.1-5.3 6109/3.0=67, 7424/3.1=60...(14) HB2 ARG 81 + HB2 LEU 77 OK 40 99 100 40 4.0-5.9 6108/3.0=15, 7439/3.1=14...(4) HB3 GLU 73 + HB2 LEU 77 OK 34 98 35 98 5.7-8.8 7439/3.1=56, ~8738=35...(12) HG LEU 84 - HB2 LEU 77 far 0 93 0 - 7.1-9.6 HB2 LEU 84 - HB2 LEU 77 far 0 100 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 7361 from cnoeabs.peaks (7.20, 4.13, 62.60 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 67 + HB3 SER 78 OK 100 100 100 100 2.6-4.5 2.2/4692=93, 4682/1.8=88...(12) H LYS 65 - HB3 SER 78 far 5 95 5 - 6.0-10.0 HE ARG 81 - HB3 SER 78 far 4 85 5 - 5.1-11.1 QD TYR 102 - HB3 SER 78 far 0 78 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 7362 from cnoeabs.peaks (6.79, 4.13, 62.60 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HB3 SER 78 OK 100 100 100 100 2.1-3.2 4692=99, 4683/1.8=88...(11) Violated in 0 structures by 0.00 A. Peak 7363 from cnoeabs.peaks (7.20, 4.30, 62.60 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 67 + HB2 SER 78 OK 100 100 100 100 1.9-3.3 4682=97, 2.2/4683=88...(13) HE ARG 81 - HB2 SER 78 far 4 85 5 - 5.8-11.4 H LYS 65 - HB2 SER 78 far 0 95 0 - 6.5-8.8 QD TYR 102 - HB2 SER 78 far 0 78 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 7364 from cnoeabs.peaks (6.79, 4.30, 62.60 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HB2 SER 78 OK 100 100 100 100 2.0-4.0 4683=99, 4692/1.8=86...(11) Violated in 0 structures by 0.00 A. Peak 7366 from cnoeabs.peaks (7.21, 4.17, 62.18 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.97: QD TYR 67 + HA SER 78 OK 97 97 100 100 4.7-6.0 2.2/7367=83, 4682/3.0=76...(15) HE ARG 81 - HA SER 78 poor 15 60 25 - 3.0-8.5 H LYS 65 - HA SER 78 far 0 100 0 - 7.1-9.6 QD TYR 102 - HA SER 78 far 0 96 0 - 8.7-9.4 Violated in 12 structures by 0.28 A. Peak 7367 from cnoeabs.peaks (6.79, 4.17, 62.18 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HA SER 78 OK 100 100 100 100 4.2-5.5 4692/4035=90...(11) Violated in 7 structures by 0.13 A. Peak 7373 from cnoeabs.peaks (3.58, 3.88, 37.82 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 48 + HB3 ASN 79 OK 100 100 100 100 1.9-4.1 1.8/7374=90, 6882/1.8=64...(13) HD2 PRO 70 - HB3 ASN 79 poor 14 68 20 - 6.4-8.6 HA GLU 75 - HB3 ASN 79 far 5 100 5 - 5.6-8.5 HA LEU 51 - HB3 ASN 79 lone 2 71 30 9 5.9-7.9 ~7211=8 Violated in 0 structures by 0.00 A. Peak 7374 from cnoeabs.peaks (4.25, 3.88, 37.82 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 48 + HB3 ASN 79 OK 100 100 100 100 2.0-4.1 6887=93, 1.8/7373=65...(13) Violated in 0 structures by 0.00 A. Peak 7375 from cnoeabs.peaks (4.25, 2.84, 37.82 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 48 + HB2 ASN 79 OK 100 100 100 100 2.0-4.2 6887/1.8=75, 6888=70...(16) HA CYS 52 + HB2 ASN 79 OK 35 71 65 76 4.2-6.6 3.0/6955=27, 3.0/6954=26...(9) HA3 GLY 48 - HB2 TYR 67 far 10 100 10 - 5.7-8.7 HA3 GLY 48 - HB3 TYR 67 far 0 100 0 - 6.7-10.3 HA CYS 52 - HB2 TYR 67 far 0 70 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 7376 from cnoeabs.peaks (3.60, 2.84, 37.82 ppm; 4.96 A): 5 out of 9 assignments used, quality = 1.00: HA GLU 75 + HB2 TYR 67 OK 96 97 100 100 4.0-5.5 4686/2.6=80, 8330/4.5=57...(19) HA GLU 75 + HB3 TYR 67 OK 96 97 100 100 4.6-5.8 4686/2.6=80, 8330/4.5=57...(18) HA2 GLY 48 + HB2 ASN 79 OK 95 95 100 100 2.0-4.3 7373/1.8=72, ~6887=69...(15) HD2 PRO 70 + HB3 TYR 67 OK 88 89 100 99 2.5-3.6 8323=41, 8323/1.8=34...(19) HD2 PRO 70 + HB2 TYR 67 OK 88 89 100 99 3.1-4.5 8323=41, 8323/1.8=34...(20) HD2 PRO 70 - HB2 ASN 79 far 9 90 10 - 6.4-8.2 HA2 GLY 48 - HB2 TYR 67 poor 8 93 25 35 5.6-8.8 7373/4058=15...(5) HA GLU 75 - HB2 ASN 79 far 0 97 0 - 6.6-8.8 HA2 GLY 48 - HB3 TYR 67 far 0 93 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 7377 from cnoeabs.peaks (2.08, 2.84, 37.82 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.97: HB3 PRO 70 + HB3 TYR 67 OK 83 84 100 100 1.9-4.6 2.3/8312=40, 1.8/7259=36...(23) HB3 PRO 70 + HB2 TYR 67 OK 83 84 100 99 2.2-5.5 2.3/8312=39, 1.8/7259=36...(23) HG3 GLU 69 - HB3 TYR 67 far 10 99 10 - 5.8-7.6 HB3 PRO 70 - HB2 ASN 79 far 0 85 0 - 6.4-9.5 HG3 GLU 69 - HB2 TYR 67 far 0 99 0 - 7.3-9.0 HB ILE 63 - HB2 ASN 79 far 0 81 0 - 8.4-11.2 HB2 LEU 101 - HB2 ASN 79 far 0 92 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 7389 from cnoeabs.peaks (7.08, 3.64, 66.48 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 96 + HA ILE 80 OK 99 100 100 100 4.0-5.4 4732/7423=75...(13) Violated in 6 structures by 0.06 A. Peak 7390 from cnoeabs.peaks (8.47, 1.27, 19.03 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: H TYR 102 + QG2 ILE 80 OK 99 99 100 100 3.4-4.6 505/7401=59, 501/8514=53...(17) H GLU 82 + QG2 ILE 80 OK 72 73 100 98 4.6-5.0 3.6/7409=56, 1669/4.0=45...(12) H LEU 84 + QG2 ILE 80 OK 70 71 100 98 3.9-5.0 4.6/7402=58, 4.6/8356=52...(11) Violated in 0 structures by 0.00 A. Peak 7391 from cnoeabs.peaks (7.26, 1.27, 19.03 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 96 + QG2 ILE 80 OK 94 97 100 98 3.5-4.4 4711=43, 4713/7402=34...(21) QE PHE 96 + QG2 ILE 80 OK 89 90 100 99 2.0-3.1 4721=44, 2.2/4711=36...(27) Violated in 0 structures by 0.00 A. Peak 7392 from cnoeabs.peaks (7.11, 1.27, 19.03 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.98: QD PHE 83 + QG2 ILE 80 OK 95 99 100 96 3.1-4.8 7479/8356=50...(14) HZ PHE 96 + QG2 ILE 80 OK 62 63 100 99 2.3-3.6 2.2/4721=42, 4728=39...(21) Violated in 0 structures by 0.00 A. Peak 7393 from cnoeabs.peaks (6.98, 1.27, 19.03 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: H LEU 101 + QG2 ILE 80 OK 97 97 100 100 3.9-4.6 1277/7401=70...(15) QE PHE 107 - QG2 ILE 80 far 0 99 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 7394 from cnoeabs.peaks (8.49, 1.27, 14.08 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.99: H LEU 77 + QD1 ILE 80 OK 91 93 100 97 3.9-4.5 3.0/7411=62...(11) H TYR 102 + QD1 ILE 80 OK 88 89 100 100 2.8-3.6 2.9/7412=50, 4.0/7414=45...(20) H LEU 84 - QD1 ILE 80 far 0 100 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 7395 from cnoeabs.peaks (7.79, 1.27, 14.08 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.81: H GLY 48 + QD1 ILE 80 OK 81 81 100 100 2.9-4.9 6879/7418=49, 6878=43...(23) H LEU 45 - QD1 ILE 80 far 0 100 0 - 6.4-7.3 Violated in 5 structures by 0.03 A. Peak 7396 from cnoeabs.peaks (7.88, 1.27, 14.08 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: H GLN 103 + QD1 ILE 80 OK 98 98 100 100 4.8-5.7 3.6/7412=72, 508/7414=72...(10) Violated in 14 structures by 0.17 A. Peak 7397 from cnoeabs.peaks (7.23, 1.27, 14.08 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 102 + QD1 ILE 80 OK 98 99 100 100 2.7-3.9 4745=61, 2.5/7414=57...(22) QE PHE 96 + QD1 ILE 80 OK 91 93 100 98 3.2-4.7 4721=47, 7727/7418=32...(25) Violated in 0 structures by 0.00 A. Peak 7398 from cnoeabs.peaks (6.97, 1.27, 14.08 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H LEU 101 + QD1 ILE 80 OK 100 100 100 100 4.0-4.8 1277/7418=70...(17) QE PHE 107 - QD1 ILE 80 far 0 96 0 - 7.2-8.3 Violated in 4 structures by 0.03 A. Peak 7399 from cnoeabs.peaks (6.89, 1.27, 14.08 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.98: H LYS 46 + QD1 ILE 80 OK 87 99 100 88 5.0-6.0 2.9/4098=39...(10) QE TYR 102 + QD1 ILE 80 OK 83 83 100 100 4.0-5.3 4.4/7414=60, 2.2/4745=60...(15) HE22 GLN 103 - QD1 ILE 80 far 5 99 5 - 5.5-9.2 Violated in 6 structures by 0.06 A. Peak 7400 from cnoeabs.peaks (1.42, 1.27, 19.03 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 98 + QG2 ILE 80 OK 99 100 100 99 1.9-2.8 2.1/7410=53, 7665=40...(31) HB3 LEU 101 + QG2 ILE 80 OK 79 83 100 96 2.6-4.3 3.1/7401=37, 1.8/8514=33...(27) HB2 LEU 51 - QG2 ILE 80 poor 18 100 30 60 4.1-5.2 3.1/7403=33, ~7423=10...(10) HB VAL 110 - QG2 ILE 80 far 0 71 0 - 6.5-7.5 HD3 LYS 65 - QG2 ILE 80 far 0 73 0 - 9.0-14.2 HD2 LYS 65 - QG2 ILE 80 far 0 73 0 - 9.4-13.0 QB ALA 89 - QG2 ILE 80 far 0 81 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7401 from cnoeabs.peaks (1.03, 1.27, 19.03 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 101 + QG2 ILE 80 OK 100 100 100 100 1.8-2.7 7418/3.2=52, 7714=50...(32) Violated in 0 structures by 0.00 A. Peak 7402 from cnoeabs.peaks (0.75, 1.27, 19.03 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QG2 ILE 80 OK 99 99 100 99 1.9-3.1 8357=61, 2.1/8356=51...(25) QG2 VAL 66 - QG2 ILE 80 far 0 85 0 - 6.5-8.1 QG2 ILE 63 - QG2 ILE 80 far 0 99 0 - 7.7-8.9 QD2 LEU 93 - QG2 ILE 80 far 0 100 0 - 7.8-11.4 QD1 LEU 91 - QG2 ILE 80 far 0 97 0 - 8.4-12.3 QD2 LEU 111 - QG2 ILE 80 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7403 from cnoeabs.peaks (0.61, 1.27, 19.03 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 51 + QG2 ILE 80 OK 94 96 100 98 2.0-2.8 7710/7401=60...(21) QG2 VAL 26 - QG2 ILE 80 far 0 92 0 - 8.8-10.3 QG1 VAL 26 - QG2 ILE 80 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 7404 from cnoeabs.peaks (0.14, 1.27, 19.03 ppm; 3.95 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + QG2 ILE 80 OK 100 100 100 100 2.5-3.9 8356=100, 2.1/7402=85...(22) QG1 VAL 110 + QG2 ILE 80 OK 90 100 100 90 4.3-5.4 7876/7403=30...(13) QD2 LEU 51 + QG2 ILE 80 OK 84 87 100 96 3.3-4.6 2.1/7403=76, ~7423=31...(17) Violated in 0 structures by 0.00 A. Peak 7408 from cnoeabs.peaks (3.84, 1.27, 19.03 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 77 + QG2 ILE 80 OK 99 100 100 100 3.7-4.3 6109/2.1=84, 7411/3.2=74...(11) HA3 GLY 104 - QG2 ILE 80 far 0 95 0 - 8.4-9.3 HA3 GLY 88 - QG2 ILE 80 far 0 60 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 7409 from cnoeabs.peaks (4.00, 1.27, 19.03 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 81 + QG2 ILE 80 OK 97 97 100 100 3.2-3.8 7433/7402=74...(20) HA PHE 107 - QG2 ILE 80 far 0 100 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 7410 from cnoeabs.peaks (4.14, 1.27, 19.03 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 98 + QG2 ILE 80 OK 99 100 100 99 1.9-2.4 7671=51, 2.1/7400=36...(27) HA PHE 83 - QG2 ILE 80 far 0 97 0 - 6.0-7.0 HB2 SER 113 - QG2 ILE 80 far 0 92 0 - 6.2-7.5 HB3 SER 78 - QG2 ILE 80 far 0 97 0 - 7.7-8.0 HA ILE 63 - QG2 ILE 80 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 7411 from cnoeabs.peaks (3.83, 1.27, 14.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 77 + QD1 ILE 80 OK 98 100 100 98 1.9-2.1 4019/7419=56...(13) HA3 GLY 104 - QD1 ILE 80 far 0 76 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 7412 from cnoeabs.peaks (4.05, 1.27, 14.08 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 102 + QD1 ILE 80 OK 100 100 100 100 3.0-3.8 3.0/7414=71...(17) HA SER 44 - QD1 ILE 80 far 0 83 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 7413 from cnoeabs.peaks (4.15, 1.27, 14.08 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.98: HA ALA 98 + QD1 ILE 80 OK 97 97 100 100 2.4-3.8 7410/3.2=77, 2.1/8342=51...(25) HA SER 78 + QD1 ILE 80 OK 48 83 70 83 5.7-6.2 1665/4097=41...(6) HB3 SER 78 - QD1 ILE 80 far 0 81 0 - 6.7-7.4 HA PHE 83 - QD1 ILE 80 far 0 100 0 - 8.4-9.2 HB2 SER 113 - QD1 ILE 80 far 0 100 0 - 8.5-10.1 HB3 SER 72 - QD1 ILE 80 far 0 98 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7414 from cnoeabs.peaks (3.04, 1.27, 14.08 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 102 + QD1 ILE 80 OK 97 100 100 97 2.0-3.7 7350/7419=53...(13) HE2 LYS 109 - QD1 ILE 80 far 0 95 0 - 8.5-12.3 HE3 LYS 109 - QD1 ILE 80 far 0 95 0 - 8.6-12.2 Violated in 1 structures by 0.00 A. Peak 7415 from cnoeabs.peaks (2.96, 1.27, 14.08 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 110 - QD1 ILE 80 far 0 76 0 - 7.2-8.5 HB3 PHE 96 - QD1 ILE 80 far 0 60 0 - 7.7-9.2 HG3 GLU 82 - QD1 ILE 80 far 0 96 0 - 8.5-9.5 Violated in 20 structures by 2.93 A. Peak 7416 from cnoeabs.peaks (2.83, 1.27, 14.08 ppm; 4.53 A): 2 out of 7 assignments used, quality = 0.91: HB2 CYS 76 + QD1 ILE 80 OK 76 97 100 78 3.7-5.4 4752/7754=30...(6) HB2 ASN 79 + QD1 ILE 80 OK 62 95 75 88 4.6-6.2 4.5/4097=55...(7) HB2 ASN 99 - QD1 ILE 80 far 0 97 0 - 6.2-7.5 HG CYS 52 - QD1 ILE 80 far 0 78 0 - 6.7-9.1 HB2 TYR 67 - QD1 ILE 80 far 0 98 0 - 7.3-8.8 HB3 TYR 67 - QD1 ILE 80 far 0 98 0 - 8.0-10.2 HB3 PHE 107 - QD1 ILE 80 far 0 93 0 - 9.2-11.0 Violated in 6 structures by 0.02 A. Peak 7417 from cnoeabs.peaks (1.60, 1.27, 14.08 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.81: HG LEU 101 + QD1 ILE 80 OK 81 81 100 100 2.3-3.1 2.1/7418=83, 3.0/8343=56...(23) HG2 ARG 81 - QD1 ILE 80 poor 17 87 20 - 4.8-7.9 HG3 ARG 81 - QD1 ILE 80 far 13 87 15 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 7418 from cnoeabs.peaks (1.02, 1.27, 14.08 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 101 + QD1 ILE 80 OK 97 97 100 100 2.0-3.2 2.1/7417=49, 7714=49...(29) Violated in 1 structures by 0.00 A. Peak 7419 from cnoeabs.peaks (0.57, 1.27, 14.08 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 77 + QD1 ILE 80 OK 99 100 100 99 1.9-2.3 4019/7411=45...(26) QD2 LEU 45 - QD1 ILE 80 far 0 90 0 - 5.5-7.0 QG1 VAL 50 - QD1 ILE 80 far 0 100 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 7420 from cnoeabs.peaks (0.69, 1.27, 14.08 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 77 + QD1 ILE 80 OK 100 100 100 100 4.0-4.5 2.1/7419=91, 4.0/7411=57...(14) QG1 VAL 66 - QD1 ILE 80 far 0 99 0 - 7.8-9.5 HG3 GLU 75 - QD1 ILE 80 far 0 93 0 - 7.9-10.0 QD2 LEU 54 - QD1 ILE 80 far 0 87 0 - 8.0-9.3 Violated in 10 structures by 0.05 A. Peak 7421 from cnoeabs.peaks (1.43, 3.64, 66.48 ppm; 4.77 A): 3 out of 7 assignments used, quality = 1.00: QB ALA 98 + HA ILE 80 OK 99 99 100 100 4.5-5.4 7436/3.6=62, ~7410=54...(19) HB2 LEU 51 + HA ILE 80 OK 96 98 100 98 2.9-4.4 3.1/7423=75...(12) HB3 LEU 101 + HA ILE 80 OK 39 97 40 99 6.0-7.4 3.1/7422=68, ~8514=50...(13) HB3 LEU 45 - HA ILE 80 poor 16 81 75 26 5.5-6.7 4682/7422=17...(3) HD3 LYS 65 - HA ILE 80 far 0 93 0 - 8.5-14.7 HD2 LYS 65 - HA ILE 80 far 0 93 0 - 9.3-13.1 HB3 GLU 75 - HA ILE 80 far 0 81 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 7422 from cnoeabs.peaks (1.02, 3.64, 66.48 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 101 + HA ILE 80 OK 97 97 100 100 3.3-4.5 7401/3.2=79, 7418/4.1=68...(22) Violated in 0 structures by 0.00 A. Peak 7423 from cnoeabs.peaks (0.61, 3.64, 66.48 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 51 + HA ILE 80 OK 94 96 100 98 1.9-2.8 7403/3.2=63...(19) QG1 VAL 26 - HA ILE 80 far 0 100 0 - 8.9-10.7 QG2 VAL 26 - HA ILE 80 far 0 92 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 7424 from cnoeabs.peaks (0.57, 1.92, 39.17 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 77 + HB ILE 80 OK 100 100 100 100 3.2-4.0 7419/3.2=79...(15) QD2 LEU 45 - HB ILE 80 far 0 81 0 - 7.3-9.5 QG1 VAL 50 - HB ILE 80 far 0 98 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 7425 from cnoeabs.peaks (1.42, 1.92, 39.17 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 98 + HB ILE 80 OK 100 100 100 100 2.0-3.0 ~7410=57, 7345/7424=53...(23) HB3 LEU 101 + HB ILE 80 OK 37 83 45 100 5.0-7.4 ~8514=50, ~7401=40...(21) HB2 LEU 51 - HB ILE 80 far 0 100 0 - 5.8-7.4 HD3 LYS 65 - HB ILE 80 far 0 73 0 - 9.2-15.3 HD2 LYS 65 - HB ILE 80 far 0 73 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 7426 from cnoeabs.peaks (0.14, 3.64, 66.48 ppm; 5.06 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA ILE 80 OK 99 99 100 100 3.8-5.4 8356/3.2=83, ~7402=60...(15) QD2 LEU 51 + HA ILE 80 OK 94 95 100 100 3.7-5.0 2.1/7423=94, ~7403=57...(15) QG1 VAL 110 + HA ILE 80 OK 33 99 40 84 6.2-7.1 7876/7423=41...(5) Violated in 0 structures by 0.00 A. Peak 7427 from cnoeabs.peaks (2.86, 3.64, 66.48 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.93: HB2 ASN 79 + HA ILE 80 OK 86 89 100 97 4.1-4.7 ~380=60, 379/3.0=54...(11) HG CYS 52 + HA ILE 80 OK 48 99 75 65 4.2-7.8 7470/1682=21...(7) HB2 TYR 67 - HA ILE 80 far 0 81 0 - 8.1-10.0 HB3 TYR 67 - HA ILE 80 far 0 81 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7428 from cnoeabs.peaks (3.54, 1.27, 19.03 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.86: HB2 PHE 96 + QG2 ILE 80 OK 65 81 90 89 5.4-6.2 2.4/4711=58, 4.4/4721=32...(8) HB2 PHE 83 + QG2 ILE 80 OK 59 83 75 95 3.5-6.3 2.5/7392=49, 6128/3.2=49...(7) HA LEU 51 - QG2 ILE 80 far 4 71 5 - 5.9-6.9 HB2 ASP 47 - QG2 ILE 80 far 0 99 0 - 7.6-9.5 Violated in 14 structures by 0.42 A. Peak 7429 from cnoeabs.peaks (9.20, 1.27, 19.03 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: H ALA 98 + QG2 ILE 80 OK 98 98 100 100 3.3-4.4 3.0/7410=89...(18) H ASP 97 + QG2 ILE 80 OK 77 99 90 86 5.5-6.2 4.4/4711=40...(7) Violated in 0 structures by 0.00 A. Peak 7433 from cnoeabs.peaks (0.75, 3.99, 60.41 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HA ARG 81 OK 100 100 100 100 1.9-2.6 7489=82, 3.1/6136=43...(19) QG2 VAL 66 - HA ARG 81 far 0 73 0 - 7.1-9.6 QG2 ILE 63 - HA ARG 81 far 0 96 0 - 7.6-9.3 QD2 LEU 93 - HA ARG 81 far 0 99 0 - 8.8-12.9 QD1 LEU 91 - HA ARG 81 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 7434 from cnoeabs.peaks (0.14, 3.99, 60.41 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA ARG 81 OK 100 100 100 100 3.6-4.5 2.1/7433=95, 7490=91...(18) QD2 LEU 51 - HA ARG 81 far 0 87 0 - 6.6-8.0 QG1 VAL 110 - HA ARG 81 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 7435 from cnoeabs.peaks (1.42, 3.99, 60.41 ppm; 4.48 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 98 + HA ARG 81 OK 100 100 100 100 3.6-4.4 7664/3.0=81...(8) HB2 LEU 51 - HA ARG 81 far 0 100 0 - 6.9-8.6 HB3 LEU 101 - HA ARG 81 far 0 92 0 - 7.5-9.4 QB ALA 89 - HA ARG 81 far 0 90 0 - 8.8-10.4 HD3 LYS 65 - HA ARG 81 far 0 85 0 - 8.8-15.3 HD2 LYS 65 - HA ARG 81 far 0 85 0 - 9.3-14.0 HB3 LEU 45 - HA ARG 81 far 0 68 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7438 from cnoeabs.peaks (1.26, 1.91, 29.62 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + HB2 ARG 81 OK 99 100 100 99 4.3-5.2 7409/3.0=68, 4.4/4112=61...(18) QD1 ILE 80 + HB2 ARG 81 OK 92 100 95 97 5.3-6.3 5744/4112=56...(18) QD1 ILE 80 - HB3 GLU 73 poor 15 99 30 51 5.7-8.6 7419/7347=25...(3) QG2 ILE 80 - HB3 GLU 73 far 0 99 0 - 8.1-11.1 Violated in 6 structures by 0.04 A. Peak 7439 from cnoeabs.peaks (0.71, 1.91, 29.62 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 77 + HB3 GLU 73 OK 67 69 100 97 2.6-5.6 ~7346=30, 2.1/7347=30...(14) QD1 LEU 77 - HB2 ARG 81 poor 16 71 50 46 5.7-7.0 4.0/6108=15, 3.1/7355=14...(5) HG3 GLU 75 - HB3 GLU 73 far 0 95 0 - 7.6-9.0 QG1 VAL 66 - HB2 ARG 81 far 0 87 0 - 9.2-10.9 HG3 GLU 75 - HB2 ARG 81 far 0 97 0 - 9.5-12.1 Violated in 3 structures by 0.07 A. Peak 7440 from cnoeabs.peaks (0.75, 1.58, 29.66 ppm; 4.73 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HG3 ARG 81 OK 98 100 100 98 2.3-4.9 7433/4.0=71, 8517/1.8=45...(11) QD1 LEU 84 + HG2 ARG 81 OK 98 100 100 98 2.5-5.0 7433/4.0=71, 8517/1.8=45...(11) QG2 ILE 63 - HG3 ARG 81 far 0 96 0 - 6.6-10.7 QG2 ILE 63 - HG2 ARG 81 far 0 96 0 - 8.0-11.0 QG2 VAL 66 - HG2 ARG 81 far 0 73 0 - 8.0-10.9 QG2 VAL 66 - HG3 ARG 81 far 0 73 0 - 8.3-11.0 QD2 LEU 93 - HG3 ARG 81 far 0 99 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 7441 from cnoeabs.peaks (3.50, 3.99, 60.41 ppm; 5.07 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 84 + HA ARG 81 OK 100 100 100 100 4.7-5.4 3.0/6136=83, 2.9/1687=83...(9) HB2 PHE 83 + HA ARG 81 OK 25 92 30 91 4.8-7.5 4.5/1687=62, 1.8/4110=35...(9) HB2 PHE 96 - HA ARG 81 far 0 93 0 - 8.2-9.1 Violated in 3 structures by 0.01 A. Peak 7442 from cnoeabs.peaks (4.16, 1.58, 29.66 ppm; 5.03 A): 4 out of 8 assignments used, quality = 1.00: HA SER 78 + HG2 ARG 81 OK 96 97 100 98 4.2-6.4 6114/2.9=87, 7449/2.9=73...(5) HA SER 78 + HG3 ARG 81 OK 96 97 100 98 5.2-6.3 6114/2.9=87, 7449/2.9=73...(5) HA ALA 98 + HG3 ARG 81 OK 46 81 60 94 4.4-8.2 ~7664=62, ~8536=57...(7) HA ALA 98 + HG2 ARG 81 OK 34 81 45 94 4.3-8.6 ~7664=62, ~8536=57...(6) HA PHE 83 - HG3 ARG 81 far 0 97 0 - 7.1-8.9 HA PHE 83 - HG2 ARG 81 far 0 97 0 - 7.4-9.7 HA ILE 63 - HG3 ARG 81 far 0 83 0 - 7.7-12.7 HA ILE 63 - HG2 ARG 81 far 0 83 0 - 9.1-12.7 Violated in 2 structures by 0.00 A. Peak 7443 from cnoeabs.peaks (4.19, 3.20, 43.31 ppm; 4.23 A): 2 out of 11 assignments used, quality = 0.54: HA SER 78 + HD2 ARG 81 OK 40 71 75 75 3.5-7.0 7449/3.5=35...(7) HA VAL 26 + HD2 ARG 53 OK 24 29 85 98 2.3-6.3 8429/1.8=72, 8690=40...(12) HA CYS 52 - HD2 ARG 53 far 4 28 15 - 4.6-8.2 HA VAL 66 - HD2 ARG 53 far 0 38 0 - 5.8-11.1 HA PRO 68 - HD2 ARG 53 far 0 56 0 - 5.9-8.3 HA GLU 56 - HD2 ARG 53 far 0 35 0 - 6.8-9.6 HA PRO 68 - HD2 ARG 71 far 0 47 0 - 8.2-11.0 HA ILE 22 - HD2 ARG 53 far 0 37 0 - 8.3-12.5 HA VAL 66 - HD2 ARG 81 far 0 78 0 - 8.5-12.6 HA PRO 68 - HD3 ARG 71 far 0 54 0 - 8.7-12.2 HA CYS 52 - HD2 ARG 81 far 0 60 0 - 9.3-12.4 Violated in 3 structures by 0.08 A. Peak 7444 from cnoeabs.peaks (7.21, 2.52, 35.00 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: H LYS 65 + HG2 GLU 82 OK 100 100 100 100 2.6-4.4 7163=100, 7162/1.8=96...(13) QD TYR 67 - HG2 GLU 82 poor 19 97 20 - 5.7-8.2 HE ARG 81 - HG2 GLU 82 far 6 60 10 - 5.1-12.0 Violated in 0 structures by 0.00 A. Peak 7445 from cnoeabs.peaks (7.21, 2.95, 35.00 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: H LYS 65 + HG3 GLU 82 OK 100 100 100 100 2.6-4.3 7162=99, 7163/1.8=90...(11) QD TYR 67 - HG3 GLU 82 poor 7 97 35 20 5.6-8.3 7199/7455=10...(3) HE ARG 81 - HG3 GLU 82 far 0 60 0 - 6.3-11.6 Violated in 0 structures by 0.00 A. Peak 7446 from cnoeabs.peaks (7.21, 2.34, 28.65 ppm; 5.21 A): 3 out of 8 assignments used, quality = 1.00: H LYS 65 + HB3 GLU 82 OK 98 99 100 100 3.6-5.7 7162/3.0=88, 7163/3.0=83...(7) H LYS 65 + HB2 GLU 82 OK 98 99 100 100 4.7-6.3 7162/3.0=88, 7163/3.0=83...(7) QD TYR 67 + HG2 PRO 70 OK 86 97 100 89 4.0-6.3 ~7377=26, ~7461=26...(11) QD TYR 67 - HB2 GLU 82 poor 16 99 55 29 5.9-7.7 7378/5753=16...(4) QD TYR 67 - HB3 GLU 82 far 10 99 10 - 5.8-8.7 HE ARG 81 - HB2 GLU 82 far 7 73 10 - 6.5-10.1 HE ARG 81 - HB3 GLU 82 far 0 73 0 - 7.1-10.1 QD TYR 102 - HG2 PRO 70 far 0 84 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 7449 from cnoeabs.peaks (2.06, 4.17, 62.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 81 + HA SER 78 OK 99 99 100 100 3.8-5.0 1.8/6114=99...(8) HG3 PRO 70 - HA SER 78 far 0 85 0 - 8.9-12.3 HG2 GLU 64 - HA SER 78 far 0 96 0 - 9.9-13.2 Violated in 7 structures by 0.08 A. Peak 7450 from cnoeabs.peaks (1.91, 4.17, 62.18 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: HB2 ARG 81 + HA SER 78 OK 100 100 100 100 2.9-3.6 6114=100, 1.8/7449=72...(11) HB ILE 80 + HA SER 78 OK 80 92 100 87 5.0-5.6 4.4/7437=46, 3.9/1665=46...(9) HG LEU 84 - HA SER 78 far 0 85 0 - 7.7-8.7 HB2 LEU 84 - HA SER 78 far 0 100 0 - 7.7-10.5 HB3 GLU 64 - HA SER 78 far 0 63 0 - 8.6-12.3 HG LEU 58 - HA ILE 124 far 0 37 0 - 9.0-12.5 HB3 GLU 73 - HA SER 78 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 7452 from cnoeabs.peaks (0.94, 2.52, 35.00 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HG2 GLU 82 OK 100 100 100 100 2.7-4.5 8648=99, 7454/1.8=77...(20) QD1 LEU 55 - HG2 GLU 82 far 10 100 10 - 5.4-9.1 QG2 VAL 49 - HG2 GLU 82 far 0 85 0 - 7.5-9.7 QD1 LEU 117 - HG2 GLU 82 far 0 57 0 - 10.0-12.0 Violated in 5 structures by 0.03 A. Peak 7453 from cnoeabs.peaks (0.76, 2.52, 35.00 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 63 + HG2 GLU 82 OK 100 100 100 100 2.2-4.3 8649=100, 7143/1.8=84...(18) QG2 VAL 66 + HG2 GLU 82 OK 62 95 80 82 1.9-5.9 7455/1.8=33...(9) QD1 LEU 84 - HG2 GLU 82 far 0 96 0 - 7.2-8.5 QD2 LEU 93 - HG2 GLU 82 far 0 100 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 7454 from cnoeabs.peaks (0.94, 2.95, 35.00 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + HG3 GLU 82 OK 100 100 100 100 2.2-4.5 7150=97, 8648/1.8=86...(19) QD1 LEU 55 - HG3 GLU 82 far 15 99 15 - 4.1-9.7 QG2 VAL 49 - HG3 GLU 82 far 0 78 0 - 7.1-9.8 Violated in 3 structures by 0.03 A. Peak 7455 from cnoeabs.peaks (0.76, 2.95, 35.00 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 63 + HG3 GLU 82 OK 100 100 100 100 2.1-3.8 7143=100, 8649/1.8=80...(18) QG2 VAL 66 + HG3 GLU 82 OK 68 90 100 75 2.1-5.5 7453/1.8=28...(9) QD1 LEU 84 - HG3 GLU 82 far 0 98 0 - 7.4-8.9 QD1 LEU 91 - HG3 GLU 82 far 0 95 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 7458 from cnoeabs.peaks (4.15, 2.52, 35.00 ppm; 4.93 A): 3 out of 5 assignments used, quality = 0.99: HA ILE 63 + HG2 GLU 82 OK 97 97 100 100 3.7-5.3 3.2/8649=80, 7136=71...(12) HA PHE 83 + HG2 GLU 82 OK 65 100 70 93 3.4-6.6 3.0/402=64, 8355/8648=42...(6) HA SER 78 + HG2 GLU 82 OK 28 83 85 40 4.4-7.2 1678/1174=26...(3) HB3 SER 78 - HG2 GLU 82 lone 4 81 45 10 4.3-7.7 ~7459=9 HA GLU 56 - HG2 GLU 82 far 0 81 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 7459 from cnoeabs.peaks (4.16, 2.95, 35.00 ppm; 5.15 A): 3 out of 5 assignments used, quality = 0.99: HA PHE 83 + HG3 GLU 82 OK 89 97 100 91 3.2-6.6 ~402=51, 8355/7454=40...(6) HA ILE 63 + HG3 GLU 82 OK 83 83 100 100 3.2-5.4 3.2/7143=85...(11) HA SER 78 + HG3 GLU 82 OK 44 97 90 50 5.4-7.2 1678/1175=34...(5) HA GLU 56 - HG3 GLU 82 far 0 97 0 - 8.6-11.4 HA PRO 68 - HG3 GLU 82 far 0 60 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 7460 from cnoeabs.peaks (2.84, 2.35, 28.63 ppm; 4.61 A): 9 out of 16 assignments used, quality = 1.00: HB2 TYR 67 + HG2 PRO 70 OK 98 100 100 98 2.6-5.2 7377/2.3=33, 7461/1.8=31...(18) HB3 TYR 67 + HG2 PRO 70 OK 98 100 100 98 2.8-5.5 7377/2.3=33, 7461/1.8=32...(16) HB2 ASN 79 + HB2 GLU 82 OK 90 98 100 93 3.9-5.5 3.0/6122=37, ~6122=26...(15) HB2 ASN 79 + HB3 GLU 82 OK 62 98 70 91 4.2-6.5 3.0/6122=37, ~6122=26...(13) HB2 CYS 76 + HG2 PRO 70 OK 61 81 80 94 4.6-7.5 ~8320=43, ~7326=43...(9) HB2 ASN 99 + HB2 GLN 103 OK 54 75 80 89 4.4-7.3 ~7678=58, 3.0/7773=38...(5) HB2 ASN 79 + HG2 PRO 70 OK 45 100 45 100 5.0-8.9 3.5/7270=49, ~7272=47...(23) HG CYS 52 + HB2 GLU 82 OK 29 92 75 41 2.3-7.1 7470/4.3=13...(7) HG CYS 52 + HB3 GLU 82 OK 27 92 75 39 2.5-7.1 7470/4.3=13...(5) HB2 TYR 67 - HB2 GLU 82 far 0 98 0 - 6.3-8.5 HG CYS 52 - HG2 PRO 70 far 0 96 0 - 7.0-10.6 HB2 TYR 67 - HB3 GLU 82 far 0 98 0 - 7.3-9.6 HB3 TYR 67 - HB2 GLU 82 far 0 98 0 - 8.0-9.9 HB3 PHE 107 - HB2 GLN 103 far 0 74 0 - 8.7-11.7 HB3 TYR 67 - HB3 GLU 82 far 0 98 0 - 9.0-11.1 HB2 CYS 76 - HB2 GLN 103 far 0 53 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 7461 from cnoeabs.peaks (2.85, 2.04, 28.63 ppm; 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 TYR 67 + HG3 PRO 70 OK 97 99 100 98 3.0-5.3 7377/2.3=32, 7259/2.3=30...(17) HB2 TYR 67 + HG3 PRO 70 OK 92 99 95 98 3.1-6.4 7377/2.3=32, 7259/2.3=30...(17) HB2 CYS 76 + HG3 PRO 70 OK 49 68 75 95 4.3-7.7 3.0/7326=54, ~8320=42...(10) HB2 ASN 79 - HG3 PRO 70 far 0 100 0 - 6.5-9.2 HG CYS 52 - HG3 PRO 70 far 0 99 0 - 8.4-11.3 Violated in 4 structures by 0.03 A. Peak 7462 from cnoeabs.peaks (0.95, 2.34, 28.65 ppm; 3.83 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 63 + HB3 GLU 82 OK 96 97 100 99 1.9-4.6 8648/3.0=56, 7150/3.0=49...(18) QD1 ILE 63 + HB2 GLU 82 OK 96 97 100 99 3.1-5.0 8648/3.0=56, 7150/3.0=49...(18) QD1 LEU 55 - HB3 GLU 82 lone 6 90 35 20 4.0-7.7 7465/4.3=13, 7457/3.7=4, 8280=2 QD1 LEU 55 - HB2 GLU 82 far 5 90 5 - 5.2-8.7 QG2 THR 95 - HB3 GLU 82 far 0 73 0 - 8.1-9.2 QG2 THR 95 - HB2 GLU 82 far 0 73 0 - 8.4-9.1 QD1 LEU 27 - HG2 PRO 70 far 0 67 0 - 9.4-12.3 QD1 ILE 63 - HG2 PRO 70 far 0 94 0 - 9.7-12.0 Violated in 1 structures by 0.01 A. Peak 7471 from cnoeabs.peaks (2.85, 3.21, 38.12 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.68: HB2 ASN 79 + HB3 PHE 83 OK 49 99 75 66 4.8-7.4 7470/1179=35...(4) HG CYS 52 + HB3 PHE 83 OK 38 100 75 50 3.0-8.5 8646/8647=24...(3) HB2 TYR 67 - HB3 PHE 83 far 0 97 0 - 9.8-12.0 Violated in 7 structures by 0.30 A. Peak 7472 from cnoeabs.peaks (0.94, 3.21, 38.12 ppm; 4.98 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 55 + HB3 PHE 83 OK 100 100 100 100 2.6-6.4 7003/2.5=83, ~8354=56...(10) QD1 ILE 63 + HB3 PHE 83 OK 100 100 100 100 3.7-4.9 8647=91, 7131/2.5=80...(9) QD1 LEU 117 - HB3 PHE 83 poor 13 63 20 - 5.9-7.9 QG2 VAL 49 - HB3 PHE 83 far 0 89 0 - 7.9-10.0 QD1 LEU 27 - HB3 PHE 83 far 0 97 0 - 8.7-11.6 QD2 LEU 27 - HB3 PHE 83 far 0 93 0 - 9.0-11.7 QD1 LEU 41 - HB3 PHE 83 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 7473 from cnoeabs.peaks (0.62, 3.21, 38.12 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 51 + HB3 PHE 83 OK 99 100 100 99 3.2-4.7 3.1/7474=67, 3.1/6937=62...(7) QD1 LEU 45 - HB3 PHE 83 far 4 71 5 - 6.1-8.3 QG1 VAL 26 - HB3 PHE 83 far 0 99 0 - 7.7-9.1 QG2 VAL 26 - HB3 PHE 83 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 7474 from cnoeabs.peaks (0.45, 3.21, 38.12 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 51 + HB3 PHE 83 OK 100 100 100 100 2.1-4.2 6936=97, 1.8/6937=75...(6) Violated in 0 structures by 0.00 A. Peak 7475 from cnoeabs.peaks (7.10, 3.50, 57.68 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 83 + HA LEU 84 OK 96 97 100 100 2.8-4.4 7479/4237=71, 410/2.9=68...(17) HZ PHE 96 - HA LEU 84 poor 18 76 35 66 5.8-6.6 7481/3.9=26...(6) H LEU 93 - HA LEU 84 far 0 97 0 - 7.4-8.5 HE ARG 92 - HA LEU 84 far 0 100 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 7476 from cnoeabs.peaks (7.11, 1.89, 26.06 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 83 + HG LEU 84 OK 99 99 100 100 2.0-4.3 7479/2.1=93, 410/4253=61...(12) HZ PHE 96 + HG LEU 84 OK 60 63 100 95 4.1-5.3 ~4724=31, 7481/2.1=31...(16) Violated in 0 structures by 0.00 A. Peak 7477 from cnoeabs.peaks (7.39, 0.14, 20.83 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H PHE 96 + QD2 LEU 84 OK 99 99 100 100 1.8-3.0 7631=98, 473/7625=55...(15) HD21 ASN 79 - QD2 LEU 84 far 0 83 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 7478 from cnoeabs.peaks (7.26, 0.14, 20.83 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QD2 LEU 84 OK 96 97 100 100 2.7-3.4 4713/2.1=56, 4714=47...(23) QE PHE 96 + QD2 LEU 84 OK 90 90 100 99 2.3-2.9 ~4713=37, 2.2/4714=36...(26) Violated in 0 structures by 0.00 A. Peak 7479 from cnoeabs.peaks (7.11, 0.14, 20.83 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 83 + QD2 LEU 84 OK 96 100 100 96 2.0-3.7 410/4260=38...(18) H LEU 93 - QD2 LEU 84 far 0 81 0 - 7.5-8.7 HE ARG 92 - QD2 LEU 84 far 0 99 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 7480 from cnoeabs.peaks (7.25, 0.75, 25.87 ppm; 4.03 A): 3 out of 7 assignments used, quality = 1.00: QE PHE 96 + QD1 LEU 84 OK 99 99 100 100 3.1-4.1 2.2/4713=65, 4724=43...(22) QD PHE 96 + QD1 LEU 84 OK 80 81 100 100 3.0-4.0 4713=64, 4.5/7630=39...(24) QE PHE 96 + QD1 LEU 114 OK 51 64 85 94 5.2-6.0 ~7948=49, 4724=41...(12) QD PHE 96 - QD1 LEU 114 far 0 46 0 - 6.2-7.3 QD TYR 102 - QD1 LEU 84 far 0 63 0 - 7.6-8.6 H VAL 26 - QD1 LEU 114 far 0 65 0 - 8.7-9.8 QD TYR 102 - QD1 LEU 114 far 0 34 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 7481 from cnoeabs.peaks (7.09, 0.75, 25.87 ppm; 4.12 A): 3 out of 5 assignments used, quality = 0.99: HZ PHE 96 + QD1 LEU 84 OK 96 99 100 98 3.9-4.7 4601/4713=52, 4731=35...(16) QD PHE 83 + QD1 LEU 84 OK 64 68 100 93 3.6-4.9 4.6/1189=45, 7479/2.1=38...(12) HZ PHE 96 + QD1 LEU 114 OK 24 62 40 98 5.3-6.4 7948/2.1=83, ~7956=43...(8) QD PHE 83 - QD1 LEU 114 far 2 37 5 - 5.4-7.2 H LEU 93 - QD1 LEU 84 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7482 from cnoeabs.peaks (9.21, 0.75, 25.87 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: H ALA 98 + QD1 LEU 84 OK 99 99 100 100 2.9-3.7 7661=99, 2.9/7666=74...(12) H ASP 97 + QD1 LEU 84 OK 90 98 100 91 4.3-4.9 4.6/7661=45, 4.4/4713=42...(8) H GLU 64 - QD1 LEU 84 far 0 71 0 - 9.3-11.0 H ASP 97 - QD1 LEU 114 far 0 62 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7483 from cnoeabs.peaks (4.54, 0.14, 20.83 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.98: HA THR 95 + QD2 LEU 84 OK 98 98 100 100 2.5-4.1 7623=98, 3.0/7625=86...(11) HA GLU 82 - QD2 LEU 84 far 10 100 10 - 6.2-7.3 HA ASN 79 - QD2 LEU 84 far 0 99 0 - 7.3-8.6 HA ASN 99 - QD2 LEU 84 far 0 89 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7484 from cnoeabs.peaks (4.83, 0.74, 26.35 ppm; 6.20 A): 0 out of 1 assignment used, quality = 0.00: HA PHE 96 - QD1 LEU 114 far 0 33 0 - 9.6-10.9 Violated in 20 structures by 3.84 A. Peak 7485 from cnoeabs.peaks (0.97, 3.50, 57.68 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 95 + HA LEU 84 OK 99 99 100 100 1.9-2.5 7628=98, 7626/4237=72...(16) QD1 ILE 63 - HA LEU 84 far 0 68 0 - 6.4-7.6 QD2 LEU 58 - HA LEU 84 far 0 65 0 - 8.2-11.5 QD1 LEU 101 - HA LEU 84 far 0 85 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7486 from cnoeabs.peaks (0.97, 0.14, 20.83 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 95 + QD2 LEU 84 OK 100 100 100 100 2.0-2.9 7626=100, 2.1/7625=72...(19) QD1 LEU 101 - QD2 LEU 84 far 0 93 0 - 5.8-6.8 QD2 LEU 58 - QD2 LEU 84 far 0 78 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 7487 from cnoeabs.peaks (3.89, 0.14, 20.83 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: HB THR 95 + QD2 LEU 84 OK 100 100 100 100 1.9-3.2 7625=99, 2.1/7626=68...(17) HB3 SER 112 - QD2 LEU 84 far 0 100 0 - 6.9-10.2 HB2 SER 112 - QD2 LEU 84 far 0 100 0 - 7.1-9.3 HB3 ASN 79 - QD2 LEU 84 far 0 98 0 - 7.6-8.8 HB THR 62 - QD2 LEU 84 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 7488 from cnoeabs.peaks (4.14, 0.75, 25.87 ppm; 3.91 A): 2 out of 11 assignments used, quality = 1.00: HA ALA 98 + QD1 LEU 84 OK 99 99 100 100 2.9-4.0 2.1/7666=81...(15) HB2 SER 113 + QD1 LEU 114 OK 50 61 85 97 4.6-5.6 7939/2.1=40, 578/4.4=40...(18) HB2 SER 113 - QD1 LEU 84 far 0 97 0 - 5.6-7.4 HA PHE 83 - QD1 LEU 84 far 0 100 0 - 6.2-6.5 HA SER 78 - QD1 LEU 84 far 0 71 0 - 6.3-7.3 HA ASN 108 - QD1 LEU 114 far 0 66 0 - 6.9-7.8 HA PRO 37 - QD1 LEU 114 far 0 66 0 - 7.6-8.7 HB3 SER 78 - QD1 LEU 84 far 0 90 0 - 8.1-9.3 HA PHE 83 - QD1 LEU 114 far 0 64 0 - 8.6-10.6 HA ALA 98 - QD1 LEU 114 far 0 64 0 - 9.2-10.3 HA ILE 63 - QD1 LEU 84 far 0 100 0 - 9.4-10.7 Violated in 1 structures by 0.00 A. Peak 7489 from cnoeabs.peaks (3.99, 0.75, 25.87 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 81 + QD1 LEU 84 OK 100 100 100 100 1.9-2.6 7433=100, 6136/3.1=47...(19) HA ALA 14 - QD1 LEU 114 poor 8 32 100 26 4.1-5.1 2.1/6305=9, 6295/6336=8...(5) HA PHE 107 - QD1 LEU 114 far 0 56 0 - 6.3-7.2 HA LEU 117 - QD1 LEU 114 far 0 64 0 - 7.8-8.4 HA PHE 107 - QD1 LEU 84 far 0 93 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7490 from cnoeabs.peaks (3.99, 0.14, 20.83 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 81 + QD2 LEU 84 OK 100 100 100 100 3.6-4.5 7434=100, 7433/2.1=97...(18) HA PHE 107 - QD2 LEU 84 far 0 93 0 - 7.7-8.8 HA LEU 117 - QD2 LEU 84 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 7491 from cnoeabs.peaks (4.13, 0.14, 20.83 ppm; 4.98 A): 3 out of 6 assignments used, quality = 1.00: HA ALA 98 + QD2 LEU 84 OK 100 100 100 100 4.4-5.5 7410/8356=81, ~7666=75...(14) HA PHE 83 + QD2 LEU 84 OK 91 92 100 100 4.4-6.1 3.7/7479=77, 3.6/4260=73...(11) HB2 SER 113 + QD2 LEU 84 OK 78 83 100 95 3.8-5.0 7931/7626=57...(10) HA ILE 63 - QD2 LEU 84 far 0 100 0 - 9.2-10.9 HA ASN 108 - QD2 LEU 84 far 0 97 0 - 9.6-10.3 HB3 SER 78 - QD2 LEU 84 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 7492 from cnoeabs.peaks (4.00, 1.89, 26.06 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 81 + HG LEU 84 OK 97 97 100 100 2.0-3.7 7433/2.1=96, 7434/2.1=82...(21) Violated in 0 structures by 0.00 A. Peak 7494 from cnoeabs.peaks (3.48, 3.93, 58.86 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 84 + HA ARG 85 OK 93 93 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 7497 from cnoeabs.peaks (7.96, 1.50, 25.37 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.94: HE ARG 85 + HG2 ARG 85 OK 83 83 100 100 2.2-4.0 4.0=100 H ALA 89 + HG2 ARG 85 OK 68 100 80 85 4.4-8.1 1715/4278=64...(4) H ARG 92 - HG2 ARG 85 far 0 100 0 - 8.4-11.8 H LEU 114 - HG2 LYS 109 far 0 43 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 7498 from cnoeabs.peaks (6.97, 1.50, 25.37 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.46: HD22 ASN 108 + HG2 LYS 109 OK 46 47 100 98 2.1-4.6 7832=78, 1.7/7831=52...(10) H LEU 101 - HG2 LYS 109 far 0 47 0 - 6.7-9.0 QE PHE 107 - HG2 LYS 109 far 0 37 0 - 8.3-9.3 Violated in 1 structures by 0.00 A. Peak 7499 from cnoeabs.peaks (7.97, 1.65, 25.37 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.98: HE ARG 85 + HG3 ARG 85 OK 92 92 100 100 2.2-4.0 4.0=100 H ALA 89 + HG3 ARG 85 OK 78 97 95 84 4.3-7.3 1715/4279=63...(6) H SER 44 - HG LEU 51 far 0 48 0 - 7.2-8.5 H LEU 114 - HG LEU 51 far 0 63 0 - 7.5-9.6 H ARG 92 - HG3 ARG 85 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 7500 from cnoeabs.peaks (6.98, 1.65, 25.37 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 107 - HG LEU 51 far 6 62 10 - 6.0-7.7 H LEU 101 - HG LEU 51 far 0 59 0 - 8.4-9.9 Violated in 20 structures by 1.74 A. Peak 7501 from cnoeabs.peaks (7.99, 3.04, 42.24 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: HE ARG 85 + HD2 ARG 85 OK 99 99 100 100 2.3-2.9 2.9=100 H ARG 92 - HD2 ARG 85 far 0 65 0 - 7.7-11.8 H LEU 114 - HE3 LYS 109 far 0 43 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 7503 from cnoeabs.peaks (6.97, 3.33, 42.24 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 7504 from cnoeabs.peaks (7.98, 3.33, 42.24 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HE ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-2.9 2.9=100 H ALA 89 - HD3 ARG 85 far 7 71 10 - 5.5-8.9 H ARG 92 - HD3 ARG 85 far 0 83 0 - 8.8-12.4 H VAL 66 - HD3 ARG 85 far 0 83 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 7509 from cnoeabs.peaks (1.10, 3.40, 47.05 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 62 + HA2 GLY 86 OK 97 97 100 100 2.0-3.6 7112=96, 7513/1.8=78...(10) QG2 VAL 120 - HA2 GLY 86 far 0 71 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 7510 from cnoeabs.peaks (0.94, 3.40, 47.05 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 55 + HA2 GLY 86 OK 99 100 100 99 2.7-5.5 2.1/7511=72, ~7508=48...(11) QD1 ILE 63 + HA2 GLY 86 OK 98 100 100 98 3.6-5.8 7154=72, 7149/7112=66...(6) QD1 LEU 117 - HA2 GLY 86 far 0 63 0 - 6.4-8.8 QD1 LEU 126 - HA2 GLY 86 far 0 60 0 - 9.6-17.3 Violated in 3 structures by 0.01 A. Peak 7511 from cnoeabs.peaks (0.85, 3.40, 47.05 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 55 + HA2 GLY 86 OK 99 100 100 99 1.9-4.9 7015=72, 7508/3.0=63...(12) QD1 LEU 59 - HA2 GLY 86 poor 18 99 30 60 4.1-7.9 7117/7112=25...(7) QD1 LEU 93 - HA2 GLY 86 far 0 85 0 - 8.4-9.4 QD2 LEU 114 - HA2 GLY 86 far 0 100 0 - 9.1-11.4 Violated in 10 structures by 0.22 A. Peak 7512 from cnoeabs.peaks (1.43, 3.72, 47.05 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 89 + HA3 GLY 86 OK 99 99 100 100 3.0-4.7 6162/1.8=71...(10) HD3 LYS 65 - HA3 GLY 86 far 0 98 0 - 8.5-14.2 HB2 LEU 51 - HA3 GLY 86 far 0 93 0 - 8.5-12.0 HD2 LYS 65 - HA3 GLY 86 far 0 98 0 - 8.7-14.6 HB3 LEU 91 - HA3 GLY 86 far 0 100 0 - 8.9-9.6 Violated in 14 structures by 0.18 A. Peak 7513 from cnoeabs.peaks (1.10, 3.72, 47.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 62 + HA3 GLY 86 OK 99 99 100 99 1.9-3.4 7112/1.8=83, 7506/3.0=55...(9) QG2 VAL 120 - HA3 GLY 86 far 0 83 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 7514 from cnoeabs.peaks (0.94, 3.72, 47.05 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HA3 GLY 86 OK 99 99 100 99 1.9-5.5 2.1/7515=61, ~7015=59...(12) QD1 ILE 63 + HA3 GLY 86 OK 95 100 100 95 3.1-5.8 7154/1.8=67...(5) Violated in 1 structures by 0.02 A. Peak 7515 from cnoeabs.peaks (0.84, 3.72, 47.05 ppm; 4.27 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 55 + HA3 GLY 86 OK 97 97 100 99 2.0-4.5 7015/1.8=74, 7508/3.0=65...(12) QD1 LEU 59 + HA3 GLY 86 OK 29 100 50 57 3.5-7.6 7117/7513=24...(6) QD2 LEU 91 - HA3 GLY 86 poor 5 78 30 21 5.1-7.2 7528/428=10, 5792/8661=7 QD1 LEU 93 - HA3 GLY 86 far 0 98 0 - 8.2-9.4 QD2 LEU 114 - HA3 GLY 86 far 0 93 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 7518 from cnoeabs.peaks (7.08, 3.76, 63.81 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HA CYS 87 OK 97 98 100 99 4.8-5.5 7520/3.0=68...(12) HE ARG 92 - HA CYS 87 far 0 73 0 - 6.6-11.2 Violated in 16 structures by 0.24 A. Peak 7519 from cnoeabs.peaks (7.74, 2.27, 26.74 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: H LEU 91 + HB2 CYS 87 OK 96 100 100 97 3.6-4.2 7612/7520=54, 442/3.0=38...(12) H SER 90 + HB2 CYS 87 OK 69 78 100 88 4.9-5.3 1718/431=56, 1719/3.0=44...(11) H ASN 118 - HB2 CYS 87 far 0 99 0 - 7.5-8.7 H LEU 58 - HB2 CYS 87 far 0 78 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 7520 from cnoeabs.peaks (7.08, 2.27, 26.74 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.98: H LEU 93 + HB2 CYS 87 OK 98 98 100 100 3.8-5.0 7518/3.0=66, 7596=60...(17) HE ARG 92 - HB2 CYS 87 far 0 73 0 - 7.6-11.7 HZ PHE 96 - HB2 CYS 87 far 0 100 0 - 8.9-10.1 Violated in 1 structures by 0.00 A. Peak 7521 from cnoeabs.peaks (7.10, 2.46, 26.74 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + HB3 CYS 87 OK 99 99 100 100 4.3-6.5 7520/1.8=70...(9) QD PHE 83 + HB3 CYS 87 OK 88 90 100 97 2.6-5.1 7517/1204=65...(9) HZ PHE 96 - HB3 CYS 87 far 0 87 0 - 7.8-9.1 HE ARG 92 - HB3 CYS 87 far 0 98 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 7530 from cnoeabs.peaks (1.74, 3.76, 63.81 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 91 + HA CYS 87 OK 100 100 100 100 2.9-4.0 7584=82, 1.8/7585=79...(24) HB3 LEU 55 + HA CYS 87 OK 70 85 85 97 4.3-6.4 3.1/7534=80, 3.1/7533=39...(11) HG LEU 117 - HA CYS 87 far 3 68 5 - 5.8-8.0 Violated in 0 structures by 0.00 A. Peak 7531 from cnoeabs.peaks (1.45, 3.76, 63.81 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 89 + HA CYS 87 OK 91 93 100 98 4.8-5.3 7573/6166=55...(12) HB3 LEU 91 + HA CYS 87 OK 71 71 100 100 4.6-5.0 3.1/7588=54, 1.8/7584=52...(22) HB2 LEU 93 - HA CYS 87 far 5 97 5 - 5.1-7.9 Violated in 20 structures by 0.27 A. Peak 7532 from cnoeabs.peaks (1.31, 3.76, 63.81 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: HG CYS 87 + HA CYS 87 OK 100 100 100 100 2.8-4.6 4.6=100 HG LEU 54 - HA CYS 87 far 0 65 0 - 7.4-8.9 HB3 LEU 84 - HA CYS 87 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 7533 from cnoeabs.peaks (0.85, 3.76, 63.81 ppm; 3.66 A): 2 out of 5 assignments used, quality = 0.91: QD1 LEU 59 + HA CYS 87 OK 73 99 85 87 2.1-5.4 7083=44, 2.1/7086=32...(14) QD2 LEU 55 + HA CYS 87 OK 65 100 70 93 3.0-5.9 2.1/7534=64, 7528/3.0=32...(13) QD1 LEU 93 - HA CYS 87 far 8 85 10 - 4.7-6.3 QD2 LEU 114 - HA CYS 87 far 0 100 0 - 8.1-9.2 QD2 LEU 126 - HA CYS 87 far 0 73 0 - 8.4-15.7 Violated in 6 structures by 0.18 A. Peak 7534 from cnoeabs.peaks (0.94, 3.76, 63.81 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 55 + HA CYS 87 OK 89 99 100 90 2.2-4.3 2.1/7533=35, 7527/3.0=31...(15) QD1 ILE 63 - HA CYS 87 far 0 100 0 - 5.7-7.6 QG2 ILE 124 - HA CYS 87 far 0 90 0 - 7.9-10.4 Violated in 1 structures by 0.02 A. Peak 7535 from cnoeabs.peaks (0.74, 3.76, 63.81 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 91 + HA CYS 87 OK 99 100 100 100 2.9-4.6 7588=73, 3.1/7585=37...(23) QD2 LEU 93 + HA CYS 87 OK 79 90 90 98 3.2-7.2 8522/3.0=30...(25) QG2 ILE 63 - HA CYS 87 far 0 78 0 - 8.4-10.1 QD1 LEU 84 - HA CYS 87 far 0 98 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 7537 from cnoeabs.peaks (1.45, 2.27, 26.74 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.90: HB3 LEU 91 + HB2 CYS 87 OK 70 71 100 99 3.8-4.6 7542/1.8=64, 7585/3.0=37...(19) HB2 LEU 93 + HB2 CYS 87 OK 66 97 70 98 3.5-6.0 3.8/7520=42, ~8523=35...(17) QB ALA 89 - HB2 CYS 87 far 0 93 0 - 6.4-6.9 Violated in 2 structures by 0.00 A. Peak 7538 from cnoeabs.peaks (1.31, 2.27, 26.74 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG CYS 87 + HB2 CYS 87 OK 100 100 100 100 3.1-3.4 3.4=100 HG LEU 54 - HB2 CYS 87 far 0 65 0 - 6.6-8.7 HB3 LEU 84 - HB2 CYS 87 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 7539 from cnoeabs.peaks (0.96, 2.27, 26.74 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 95 + HB2 CYS 87 OK 92 95 100 98 4.0-4.7 8529/1.8=65, 8530=54...(14) QD1 LEU 55 + HB2 CYS 87 OK 54 65 100 83 3.3-5.3 7534/3.0=38, 7544/1.8=28...(11) QD1 ILE 63 - HB2 CYS 87 far 0 81 0 - 6.9-8.5 QG2 ILE 124 - HB2 CYS 87 far 0 100 0 - 9.2-11.2 Violated in 7 structures by 0.03 A. Peak 7540 from cnoeabs.peaks (0.83, 2.27, 26.74 ppm; 4.18 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 93 + HB2 CYS 87 OK 99 100 100 99 3.2-4.3 8523/1.8=58, 8524=39...(18) QD2 LEU 91 + HB2 CYS 87 OK 95 96 100 100 2.0-4.2 8374=51, 2.1/7541=41...(23) QD1 LEU 59 + HB2 CYS 87 OK 53 93 75 75 3.4-7.0 7083/3.0=31, ~7086=20...(13) QD2 LEU 55 + HB2 CYS 87 OK 30 83 40 91 4.2-7.0 ~7534=40, 7528/3.6=35...(10) QD2 LEU 114 - HB2 CYS 87 far 0 73 0 - 6.6-7.6 HB2 ASN 118 - HB2 CYS 87 far 0 99 0 - 9.3-11.3 QG1 VAL 115 - HB2 CYS 87 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7541 from cnoeabs.peaks (0.75, 2.27, 26.74 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 91 + HB2 CYS 87 OK 99 100 100 99 1.9-4.9 7588/3.0=51, 2.1/8374=37...(26) QD2 LEU 93 + HB2 CYS 87 OK 89 99 90 99 1.9-5.9 8522/1.8=46, ~8523=38...(24) QD1 LEU 84 - HB2 CYS 87 far 0 100 0 - 7.8-8.5 QD1 LEU 114 - HB2 CYS 87 far 0 71 0 - 9.1-10.1 QG2 ILE 63 - HB2 CYS 87 far 0 96 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 7542 from cnoeabs.peaks (1.45, 2.46, 26.74 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.74: HB3 LEU 91 + HB3 CYS 87 OK 74 83 90 100 5.4-6.3 7585/3.0=53, 7537/1.8=46...(19) HB2 LEU 93 - HB3 CYS 87 far 9 90 10 - 5.1-7.3 QB ALA 89 - HB3 CYS 87 far 5 98 5 - 6.1-6.8 HB2 LEU 51 - HB3 CYS 87 far 0 60 0 - 6.8-11.2 Violated in 20 structures by 1.15 A. Peak 7543 from cnoeabs.peaks (1.31, 2.46, 26.74 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.6-3.4 3.4=100 HB3 LEU 84 - HB3 CYS 87 far 0 100 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 7544 from cnoeabs.peaks (0.96, 2.46, 26.74 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.97: QG2 THR 95 + HB3 CYS 87 OK 93 95 100 98 3.1-4.5 8529=78, 7539/1.8=47...(10) QD1 LEU 55 + HB3 CYS 87 OK 55 65 100 85 2.5-4.5 7534/3.0=38, 7539/1.8=27...(12) QD1 ILE 63 - HB3 CYS 87 far 0 81 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 7545 from cnoeabs.peaks (0.83, 2.46, 26.74 ppm; 4.20 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 93 + HB3 CYS 87 OK 99 100 100 99 4.1-5.2 8523=63, 2.1/8522=52...(17) QD2 LEU 91 + HB3 CYS 87 OK 95 96 100 99 3.0-5.4 3.1/7542=51, 8374/1.8=41...(19) QD2 LEU 55 + HB3 CYS 87 OK 49 83 65 90 3.3-6.5 ~7534=40, 7528/1204=37...(9) QD1 LEU 59 + HB3 CYS 87 OK 45 93 70 69 3.5-7.9 7083/3.0=31, ~7086=20...(8) QD2 LEU 114 - HB3 CYS 87 far 0 73 0 - 6.1-7.4 Violated in 1 structures by 0.00 A. Peak 7546 from cnoeabs.peaks (0.75, 2.46, 26.74 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 93 + HB3 CYS 87 OK 89 99 90 100 2.4-7.3 2.1/8523=58, 8522=57...(20) QD1 LEU 91 + HB3 CYS 87 OK 74 100 75 100 2.7-6.2 7588/3.0=57, 3.1/7542=52...(19) QD1 LEU 84 - HB3 CYS 87 far 0 100 0 - 6.6-7.3 QG2 ILE 63 - HB3 CYS 87 far 0 96 0 - 8.3-10.4 QD1 LEU 114 - HB3 CYS 87 far 0 71 0 - 8.7-10.0 QG2 VAL 66 - HB3 CYS 87 far 0 73 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 7547 from cnoeabs.peaks (0.14, 2.27, 26.74 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 84 + HB2 CYS 87 OK 99 99 100 99 5.4-6.5 7548/1.8=81...(8) QD2 LEU 51 - HB2 CYS 87 far 0 95 0 - 6.9-8.8 QG1 VAL 110 - HB2 CYS 87 far 0 99 0 - 8.8-10.0 Violated in 20 structures by 0.75 A. Peak 7548 from cnoeabs.peaks (0.14, 2.46, 26.74 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HB3 CYS 87 OK 100 100 100 100 4.5-5.3 4237/6153=77...(10) QD2 LEU 51 - HB3 CYS 87 lone 2 87 30 9 6.0-7.8 6940/7521=8 QG1 VAL 110 - HB3 CYS 87 far 0 100 0 - 8.3-9.4 Violated in 9 structures by 0.06 A. Peak 7555 from cnoeabs.peaks (4.18, 3.81, 46.68 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.99: HA ARG 92 + HA2 GLY 88 OK 91 99 100 93 2.3-4.7 7592=49, 7592/1.8=45...(10) HA ARG 92 + HA3 GLY 88 OK 91 98 100 93 2.7-4.8 7592=49, 7592/1.8=45...(10) HB2 SER 113 - HA3 GLY 88 far 0 70 0 - 9.0-11.6 HB2 SER 113 - HA2 GLY 88 far 0 71 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 7556 from cnoeabs.peaks (1.44, 3.81, 46.68 ppm; 4.94 A): 6 out of 8 assignments used, quality = 1.00: QB ALA 89 + HA2 GLY 88 OK 100 100 100 100 4.3-4.9 4.3=100 QB ALA 89 + HA3 GLY 88 OK 100 100 100 100 4.2-4.9 4.3=100 HB2 LEU 93 + HA2 GLY 88 OK 38 68 65 85 4.0-7.6 3.1/8526=37, ~7554=36...(5) HB2 LEU 93 + HA3 GLY 88 OK 31 67 55 85 3.8-7.8 3.1/8526=40, ~7554=36...(5) HB3 LEU 91 + HA2 GLY 88 OK 31 97 55 59 5.5-7.5 7582/7593=27...(4) HB3 LEU 91 + HA3 GLY 88 OK 25 97 45 58 5.6-7.7 7582/7593=28...(4) QB ALA 14 - HA3 GLY 39 far 0 33 0 - 6.5-7.2 HD2 LYS 46 - HA3 GLY 39 far 0 44 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 7560 from cnoeabs.peaks (3.79, 4.24, 53.63 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 90 + HA ALA 89 OK 99 100 100 100 5.7-5.9 ~7577=71, 7573/2.1=70...(12) HA2 GLY 88 + HA ALA 89 OK 83 89 100 94 4.4-4.6 ~7550=52, ~433=48...(10) HA3 GLY 88 + HA ALA 89 OK 75 81 100 93 4.4-4.6 ~7550=52, ~433=48...(10) Violated in 0 structures by 0.00 A. Peak 7561 from cnoeabs.peaks (3.72, 1.44, 18.69 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 86 + QB ALA 89 OK 98 100 100 99 3.0-4.7 7512=63, 1.8/6162=51...(10) HB3 SER 90 + QB ALA 89 OK 98 99 100 99 3.8-4.0 7577=77, 3.8/438=55...(12) HA GLU 73 - QB ALA 98 far 0 51 0 - 7.3-8.3 HB2 TRP 20 - QB ALA 122 far 0 45 0 - 7.7-10.2 HA2 GLY 104 - QB ALA 98 far 0 61 0 - 8.0-8.7 Violated in 7 structures by 0.01 A. Peak 7562 from cnoeabs.peaks (3.82, 1.44, 18.69 ppm; 3.96 A): 5 out of 7 assignments used, quality = 1.00: HA3 GLY 88 + QB ALA 89 OK 97 98 100 99 4.2-4.9 4.3=77, 3.6/1210=68...(10) HA2 GLY 88 + QB ALA 89 OK 93 95 100 99 4.3-4.9 4.3=77, 3.6/1210=68...(10) HB2 SER 90 + QB ALA 89 OK 70 71 100 99 4.2-4.7 1.8/7577=66, 3.8/438=61...(13) HA LYS 119 + QB ALA 122 OK 54 58 100 94 2.5-3.0 6272=64, 6267/2.9=62...(6) HA LEU 77 + QB ALA 98 OK 51 56 100 92 2.8-3.6 7343=41, 3995/7345=41...(10) HA THR 116 - QB ALA 122 far 0 60 0 - 6.7-7.3 HA2 GLY 61 - QB ALA 89 far 0 57 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 7563 from cnoeabs.peaks (1.92, 1.44, 18.69 ppm; 3.70 A): 3 out of 13 assignments used, quality = 0.89: HB ILE 80 + QB ALA 98 OK 65 65 100 99 2.0-3.0 ~7410=45, 7425=41...(22) HB2 ARG 81 + QB ALA 98 OK 59 63 100 95 3.7-5.1 8536=71, 3.0/7435=39...(14) HB3 LYS 119 + QB ALA 122 OK 24 36 100 69 4.1-5.0 3.0/6272=39, ~6267=23...(5) HG LEU 84 - QB ALA 98 poor 20 33 60 - 4.7-5.6 HB2 LEU 84 - QB ALA 98 far 0 57 0 - 5.4-6.9 HG LEU 58 - QB ALA 122 far 0 52 0 - 5.5-9.6 HB3 GLU 73 - QB ALA 98 far 0 65 0 - 6.3-9.2 HB2 LEU 84 - QB ALA 89 far 0 93 0 - 7.3-8.6 HB2 GLU 64 - QB ALA 89 far 0 83 0 - 7.9-9.4 HB3 GLU 64 - QB ALA 89 far 0 87 0 - 8.0-10.1 HB2 LYS 109 - QB ALA 98 far 0 48 0 - 8.1-9.6 HG LEU 84 - QB ALA 89 far 0 60 0 - 8.7-9.9 HB2 ARG 81 - QB ALA 89 far 0 98 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 7564 from cnoeabs.peaks (1.12, 1.44, 18.69 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.95: QG2 THR 62 + QB ALA 89 OK 92 98 100 93 3.2-4.4 7567/438=40...(9) QG2 VAL 120 + QB ALA 122 OK 37 61 70 85 5.0-5.4 8097/2.9=38, 8042/3.6=35...(8) QD2 LEU 117 - QB ALA 122 far 0 50 0 - 6.9-9.0 QG2 VAL 120 - QB ALA 89 far 0 100 0 - 7.9-8.5 QD2 LEU 117 - QB ALA 89 far 0 89 0 - 8.0-9.4 QD2 LEU 117 - QB ALA 98 far 0 53 0 - 9.3-11.1 QG2 VAL 50 - QB ALA 98 far 0 53 0 - 9.5-10.8 Violated in 12 structures by 0.11 A. Peak 7565 from cnoeabs.peaks (0.86, 1.44, 18.69 ppm; 4.23 A): 2 out of 18 assignments used, quality = 0.74: HG13 ILE 80 + QB ALA 98 OK 60 61 100 99 3.6-5.1 ~7410=42, 2.1/8342=39...(17) QD2 LEU 55 + QB ALA 89 OK 35 97 40 90 5.3-6.7 7508/7505=43...(10) QD1 LEU 59 - QB ALA 89 poor 18 90 20 - 5.0-7.6 QD2 LEU 59 - QB ALA 89 poor 7 73 35 27 5.0-7.7 7086/7531=10...(4) QD1 ILE 124 - QB ALA 122 far 2 31 5 - 5.7-6.2 QD2 LEU 126 - QB ALA 122 lone 1 54 40 5 5.3-7.9 5347/8113=3, 1415/8107=2 QD2 LEU 59 - QB ALA 122 far 0 39 0 - 6.1-9.5 QD1 LEU 59 - QB ALA 122 far 0 51 0 - 6.3-9.1 QG1 VAL 115 - QB ALA 122 far 0 32 0 - 6.6-7.3 QD1 ILE 124 - QB ALA 89 far 0 60 0 - 7.0-9.2 QD1 LEU 93 - QB ALA 122 far 0 31 0 - 7.1-9.7 QD1 LEU 93 - QB ALA 89 far 0 60 0 - 7.4-8.4 QD2 LEU 114 - QB ALA 98 far 0 65 0 - 8.0-9.1 QD2 LEU 55 - QB ALA 98 far 0 62 0 - 9.1-10.7 QD2 LEU 126 - QB ALA 89 far 0 93 0 - 9.1-15.6 QD2 LEU 114 - QB ALA 122 far 0 61 0 - 9.5-10.8 QG1 VAL 49 - QB ALA 98 far 0 41 0 - 9.7-10.9 QD2 LEU 55 - QB ALA 122 far 0 58 0 - 9.7-12.4 Violated in 11 structures by 0.08 A. Peak 7566 from cnoeabs.peaks (6.97, 1.44, 18.69 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.66: H LEU 101 + QB ALA 98 OK 66 67 100 100 4.3-4.9 1729/2.1=81, 1723/3.5=61...(14) QE PHE 107 - QB ALA 98 far 0 53 0 - 9.2-10.8 Violated in 2 structures by 0.01 A. Peak 7571 from cnoeabs.peaks (1.43, 4.46, 59.75 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 89 + HA SER 90 OK 95 97 100 98 3.9-3.9 438/3.0=76, 4.9=58...(13) HG LEU 59 - HA SER 90 poor 13 65 20 - 5.0-7.6 HB3 LEU 91 - HA SER 90 far 0 100 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 7572 from cnoeabs.peaks (0.83, 4.46, 59.75 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 91 + HA SER 90 OK 92 96 100 97 4.2-4.4 4.5/440=50, 7575/3.0=36...(15) QD1 LEU 59 + HA SER 90 OK 71 93 95 80 4.2-6.2 7579/3.0=36, 7575/3.0=32...(7) QD2 LEU 55 - HA SER 90 far 0 83 0 - 6.1-8.3 QD1 LEU 93 - HA SER 90 far 0 100 0 - 7.4-9.4 Violated in 3 structures by 0.01 A. Peak 7573 from cnoeabs.peaks (1.45, 3.80, 64.49 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.95: QB ALA 89 + HB2 SER 90 OK 92 93 100 99 4.2-4.7 7577/1.8=78, 438/3.8=57...(13) HB3 LEU 91 + HB2 SER 90 OK 29 71 45 92 5.3-5.6 7585/6166=35...(14) HB2 LEU 93 - HB2 SER 90 far 0 97 0 - 7.0-9.5 Violated in 20 structures by 0.28 A. Peak 7574 from cnoeabs.peaks (1.10, 3.80, 64.49 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 62 + HB2 SER 90 OK 99 99 100 100 2.7-4.1 7111=99, 7578/1.8=65...(7) QG2 VAL 120 - HB2 SER 90 poor 10 83 30 42 5.5-6.3 7605/7576=15...(5) Violated in 0 structures by 0.00 A. Peak 7575 from cnoeabs.peaks (0.83, 3.80, 64.49 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 91 + HB2 SER 90 OK 85 96 100 89 2.1-3.0 7579/1.8=34...(14) QD1 LEU 59 + HB2 SER 90 OK 76 93 100 81 1.9-4.4 7579/1.8=36...(9) QD2 LEU 55 - HB2 SER 90 poor 12 83 35 41 3.9-6.3 7117/7111=22...(5) QD1 LEU 93 - HB2 SER 90 far 0 100 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 7576 from cnoeabs.peaks (0.74, 3.80, 64.49 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 91 + HB2 SER 90 OK 99 100 100 99 3.7-4.7 7588/6166=69...(15) QD2 LEU 93 + HB2 SER 90 OK 66 97 90 76 5.0-8.4 7535/6166=38...(8) QG2 ILE 63 - HB2 SER 90 far 0 89 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7577 from cnoeabs.peaks (1.46, 3.73, 64.49 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.81: QB ALA 89 + HB3 SER 90 OK 81 85 100 96 3.8-4.0 7573/1.8=53, 438/3.8=49...(12) HB3 LEU 58 - HB3 SER 90 far 0 63 0 - 7.6-9.5 HB2 LEU 93 - HB3 SER 90 far 0 99 0 - 8.7-11.1 Violated in 18 structures by 0.10 A. Peak 7578 from cnoeabs.peaks (1.09, 3.73, 64.49 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.87: QG2 THR 62 + HB3 SER 90 OK 87 90 100 97 2.1-4.1 7111/1.8=81, 7567/3.8=45...(8) Violated in 0 structures by 0.00 A. Peak 7579 from cnoeabs.peaks (0.84, 3.73, 64.49 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 59 + HB3 SER 90 OK 66 100 95 69 2.8-5.4 7575/1.8=28, 7014=18...(7) QD2 LEU 91 + HB3 SER 90 OK 62 78 100 79 3.6-4.1 7575/1.8=32, 7572/3.0=21...(11) QD2 LEU 55 - HB3 SER 90 far 15 97 15 - 4.1-6.4 QD1 LEU 93 - HB3 SER 90 far 0 98 0 - 7.4-9.5 Violated in 11 structures by 0.07 A. Peak 7581 from cnoeabs.peaks (7.10, 1.74, 44.63 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HB2 LEU 91 OK 99 99 100 100 2.3-3.4 7594=88, 7582/1.8=74...(13) HE ARG 92 - HB2 LEU 91 poor 20 98 20 - 5.9-9.1 QD PHE 83 - HB2 LEU 91 far 0 90 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 7582 from cnoeabs.peaks (7.09, 1.43, 44.63 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HB3 LEU 91 OK 100 100 100 100 3.0-4.0 7594/1.8=93, 450/4.2=73...(16) HE ARG 92 - HB3 LEU 91 far 0 85 0 - 6.5-9.5 QD PHE 83 - HB3 LEU 91 far 0 68 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7584 from cnoeabs.peaks (3.76, 1.74, 44.63 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HA CYS 87 + HB2 LEU 91 OK 100 100 100 100 2.9-4.0 7585/1.8=74, 7588/3.1=63...(24) HB3 SER 90 + HB2 LEU 91 OK 22 65 35 98 5.8-6.6 4.4/1217=62, 3.8/7570=58...(11) Violated in 0 structures by 0.00 A. Peak 7585 from cnoeabs.peaks (3.75, 1.43, 44.63 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 87 + HB3 LEU 91 OK 100 100 100 100 4.6-5.0 7584/1.8=68, 7588/3.1=66...(23) HB3 SER 90 - HB3 LEU 91 far 0 78 0 - 6.9-7.1 Violated in 15 structures by 0.07 A. Peak 7586 from cnoeabs.peaks (3.75, 1.49, 26.38 ppm; 4.50 A): 3 out of 9 assignments used, quality = 1.00: HA CYS 87 + HG LEU 91 OK 100 100 100 100 1.9-4.6 7588/2.1=72...(22) HB3 SER 90 + HG LEU 91 OK 48 78 65 95 4.6-6.9 4.4/1219=55, 7579/2.1=36...(12) HA CYS 87 + HG LEU 93 OK 36 91 40 99 5.3-7.3 7535/2.1=40, ~8523=37...(19) HB3 SER 90 - HG2 ARG 92 far 1 28 5 - 5.9-9.3 HB3 SER 90 - HG3 ARG 92 far 0 30 0 - 6.0-9.2 HA CYS 87 - HG2 ARG 92 far 0 43 0 - 6.1-9.7 HA CYS 87 - HG3 ARG 92 far 0 46 0 - 6.4-9.7 HB3 SER 90 - HG LEU 93 far 0 65 0 - 8.2-10.9 HA LEU 54 - HG LEU 91 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7587 from cnoeabs.peaks (3.75, 0.82, 22.64 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: HA CYS 87 + QD2 LEU 91 OK 100 100 100 100 1.9-3.5 7588/2.1=63, 7585/3.1=46...(22) HB3 SER 90 + QD2 LEU 91 OK 74 78 100 94 3.6-4.1 1.8/7575=42, 3.0/7572=31...(12) HA LEU 54 - QD2 LEU 91 far 0 99 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 7588 from cnoeabs.peaks (3.76, 0.74, 26.35 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.99: HA CYS 87 + QD1 LEU 91 OK 99 100 100 100 2.9-4.6 7535=55, 7585/3.1=40...(23) HB3 SER 90 - QD1 LEU 91 poor 20 65 35 87 4.8-6.1 1.8/7576=34, 7587/2.1=27...(11) HA GLU 38 - QD1 LEU 114 far 0 54 0 - 5.4-6.6 HB3 SER 13 - QD1 LEU 114 far 0 53 0 - 5.9-7.7 HA LEU 54 - QD1 LEU 114 far 0 47 0 - 6.8-8.4 HA LEU 54 - QD1 LEU 91 far 0 95 0 - 7.6-11.0 HD2 PRO 30 - QD1 LEU 114 far 0 52 0 - 10.0-11.9 Violated in 7 structures by 0.21 A. Peak 7589 from cnoeabs.peaks (7.10, 0.82, 22.64 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + QD2 LEU 91 OK 99 99 100 100 4.4-5.0 7594/3.1=76...(15) QD PHE 83 - QD2 LEU 91 lone 11 90 70 17 4.7-7.1 7521/7545=8, 7517/7528=7 HE ARG 92 - QD2 LEU 91 poor 9 98 25 36 5.6-9.1 6.9/5792=26, 7580/4.5=13 Violated in 6 structures by 0.01 A. Peak 7590 from cnoeabs.peaks (8.66, 0.82, 22.64 ppm; 4.91 A): 3 out of 3 assignments used, quality = 0.94: H VAL 120 + QD2 LEU 91 OK 69 97 75 96 4.8-6.6 1395/8369=60...(9) H LEU 59 + QD2 LEU 91 OK 56 100 95 59 4.8-6.5 5.1/4403=15, 4.9/8370=14...(10) H LEU 117 + QD2 LEU 91 OK 52 100 55 95 5.8-7.0 4.3/8368=47, 3.0/8003=36...(11) Violated in 0 structures by 0.00 A. Peak 7592 from cnoeabs.peaks (3.81, 4.18, 56.14 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.96: HA3 GLY 88 + HA ARG 92 OK 81 100 100 81 2.7-4.8 7555=31, 1.8/7555=29...(10) HA2 GLY 88 + HA ARG 92 OK 81 100 100 81 2.3-4.7 7555=31, 1.8/7555=28...(10) HB2 SER 90 - HA ARG 92 far 0 92 0 - 6.4-6.7 HA LYS 119 - HA LEU 126 far 0 55 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 7598 from cnoeabs.peaks (1.97, 4.38, 53.97 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.74: HB3 GLU 94 + HA LEU 93 OK 74 85 100 88 4.4-4.8 1240/459=73, 3.0/7599=33...(7) HB2 GLU 94 - HA LEU 93 far 11 71 15 - 4.9-5.8 HB3 LYS 119 - HA LEU 93 far 0 60 0 - 8.8-10.8 Violated in 20 structures by 0.30 A. Peak 7599 from cnoeabs.peaks (2.29, 4.38, 53.97 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.75: HG3 GLU 94 + HA LEU 93 OK 65 71 95 96 5.1-6.8 3.0/7598=79, 4.9/459=70...(9) HB VAL 120 + HA LEU 93 OK 29 100 30 97 5.7-8.7 ~8178=57, 8608/4475=36...(13) HB2 CYS 87 - HA LEU 93 far 7 71 10 - 6.3-7.0 Violated in 20 structures by 0.15 A. Peak 7600 from cnoeabs.peaks (0.98, 1.38, 43.83 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 95 + HB3 LEU 93 OK 99 100 100 99 5.1-5.9 7601/3.0=68...(13) QD2 LEU 58 - HB3 LEU 93 far 0 89 0 - 8.1-11.9 QD1 LEU 58 - HB3 LEU 93 far 0 71 0 - 8.6-12.0 QG2 ILE 124 - HB3 LEU 93 far 0 85 0 - 9.4-12.3 Violated in 20 structures by 0.89 A. Peak 7601 from cnoeabs.peaks (0.97, 1.49, 26.18 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.84: QG2 THR 95 + HG LEU 93 OK 84 100 90 93 3.0-7.0 7600/3.0=45...(13) QD2 LEU 58 - HG LEU 91 poor 14 65 60 35 4.3-7.8 8420/2.1=18, ~8373=6...(6) QG2 THR 95 - HG LEU 91 far 0 90 0 - 5.8-7.6 QG2 ILE 124 - HG LEU 91 far 0 80 0 - 6.8-9.1 QD2 LEU 58 - HG LEU 93 far 0 78 0 - 7.9-11.2 QG2 ILE 124 - HG LEU 93 far 0 93 0 - 9.4-13.0 Violated in 2 structures by 0.26 A. Peak 7602 from cnoeabs.peaks (4.00, 0.76, 24.83 ppm; 3.57 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 117 + QD2 LEU 93 OK 90 92 100 98 2.8-5.0 7607/2.1=60...(21) HA ALA 14 + HG LEU 111 OK 64 66 100 97 3.1-4.5 6298=47, ~7911=40...(20) HA ALA 14 + QD2 LEU 111 OK 57 59 100 97 2.4-4.0 ~7911=41, 6298=36...(22) HA PHE 107 - QD2 LEU 111 far 0 77 0 - 5.8-7.4 HA PHE 107 - HG LEU 111 far 0 84 0 - 7.8-8.4 HA ARG 81 - QD2 LEU 93 far 0 97 0 - 8.8-12.9 HA LEU 117 - QD2 LEU 111 far 0 66 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 7603 from cnoeabs.peaks (2.25, 0.76, 24.83 ppm; 3.56 A): 5 out of 14 assignments used, quality = 0.98: HB2 CYS 87 + QD2 LEU 93 OK 74 85 90 97 1.9-5.9 1.8/8522=34, ~8523=29...(22) HG3 GLU 38 + QD2 LEU 111 OK 66 73 100 90 2.0-4.9 6713/2.1=31, ~7910=22...(19) HG2 GLU 38 + QD2 LEU 111 OK 59 72 90 90 2.0-5.8 6713/2.1=29, ~7910=22...(19) HB3 LEU 117 + QD2 LEU 93 OK 31 89 40 86 4.3-6.8 ~7607=28, 3.0/8004=24...(17) HG3 GLU 94 + QD2 LEU 93 OK 21 85 35 71 4.5-7.1 4.9/463=28, 4.2/7055=12...(16) HG2 GLU 38 - HG LEU 111 far 12 80 15 - 4.6-8.7 HG3 GLU 38 - HG LEU 111 far 4 81 5 - 5.0-7.9 HG3 GLU 15 - QD2 LEU 111 far 0 77 0 - 5.5-7.3 HG2 GLU 94 - QD2 LEU 93 far 0 97 0 - 5.8-7.3 HG3 GLU 15 - HG LEU 111 far 0 85 0 - 7.5-9.0 HB3 LEU 117 - QD2 LEU 111 far 0 62 0 - 8.3-10.0 HB3 LEU 117 - HG LEU 111 far 0 70 0 - 8.5-9.6 HG3 GLU 94 - QD2 LEU 111 far 0 59 0 - 9.7-14.6 HG2 GLU 94 - QD2 LEU 111 far 0 71 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 7604 from cnoeabs.peaks (1.74, 0.76, 24.83 ppm; 3.89 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 91 + QD2 LEU 93 OK 99 99 100 100 1.8-4.3 4385=47, 7594/4498=42...(36) HG LEU 117 - QD2 LEU 93 poor 19 81 30 80 4.1-7.8 3.6/8004=24, 4.8/7613=21...(14) HB3 LEU 55 - QD2 LEU 93 far 0 73 0 - 5.8-10.5 HG2 GLN 42 - QD2 LEU 111 far 0 61 0 - 7.0-8.8 HB2 LEU 45 - QD2 LEU 111 far 0 70 0 - 8.0-9.8 HD2 LYS 109 - QD2 LEU 111 far 0 55 0 - 8.5-10.5 HD3 LYS 109 - QD2 LEU 111 far 0 49 0 - 8.8-10.5 HG2 GLN 42 - HG LEU 111 far 0 68 0 - 9.1-11.4 HB2 LEU 45 - HG LEU 111 far 0 77 0 - 9.2-10.8 HD3 LYS 109 - QD2 LEU 93 far 0 73 0 - 9.3-13.3 HD2 LYS 109 - QD2 LEU 93 far 0 81 0 - 9.6-12.8 Violated in 1 structures by 0.02 A. Peak 7605 from cnoeabs.peaks (1.11, 0.76, 24.83 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 120 + QD2 LEU 93 OK 92 92 100 100 1.9-3.9 8378/2.1=72, 8053=46...(30) QD2 LEU 117 + QD2 LEU 93 OK 21 65 45 72 1.9-7.1 3.8/8004=18, 4.6/7613=17...(18) QG2 THR 62 - QD2 LEU 93 far 0 100 0 - 6.3-9.4 QD2 LEU 117 - QD2 LEU 111 far 0 43 0 - 8.0-9.5 QD2 LEU 117 - HG LEU 111 far 0 49 0 - 8.4-9.5 QG2 VAL 120 - QD2 LEU 111 far 0 66 0 - 9.4-11.4 Violated in 12 structures by 0.09 A. Peak 7606 from cnoeabs.peaks (0.94, 0.76, 24.83 ppm; 2.98 A): 4 out of 17 assignments used, quality = 0.90: QG2 VAL 115 + HG LEU 111 OK 61 76 100 80 2.5-3.3 7978/3.0=34...(15) QG2 VAL 115 + QD2 LEU 111 OK 48 68 100 70 2.2-4.2 7978/3.1=32, 5114/4.0=14...(13) QD1 LEU 117 + QD2 LEU 93 OK 33 63 90 58 2.2-5.9 3.8/8004=13, 4.6/7613=12...(15) QD1 LEU 41 + QD2 LEU 111 OK 29 76 70 54 3.0-6.6 8264/6305=13...(16) QD1 LEU 41 - HG LEU 111 poor 17 84 40 51 3.9-6.8 8264/6305=13...(12) QD1 LEU 55 - QD2 LEU 93 far 15 100 15 - 4.2-7.6 HB2 GLN 42 - QD2 LEU 111 far 0 57 0 - 5.9-8.9 QD1 LEU 126 - QD2 LEU 93 far 0 60 0 - 6.5-11.7 QG2 VAL 115 - QD2 LEU 93 far 0 95 0 - 6.9-8.4 QD1 ILE 63 - QD2 LEU 93 far 0 100 0 - 7.5-11.4 QD2 LEU 27 - QD2 LEU 111 far 0 67 0 - 7.6-9.4 QG2 ILE 124 - QD2 LEU 93 far 0 81 0 - 7.8-9.6 HB2 GLN 42 - HG LEU 111 far 0 64 0 - 8.1-11.2 QD2 LEU 27 - HG LEU 111 far 0 75 0 - 8.6-11.0 QD1 LEU 117 - QD2 LEU 111 far 0 41 0 - 9.0-10.7 QD1 LEU 27 - QD2 LEU 111 far 0 71 0 - 9.0-10.4 QD1 LEU 41 - QD2 LEU 93 far 0 100 0 - 9.6-13.0 Violated in 1 structures by 0.00 A. Peak 7607 from cnoeabs.peaks (3.99, 0.83, 25.26 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 117 + QD1 LEU 93 OK 99 100 100 99 2.6-4.8 8060/8378=62...(20) HA ARG 81 - QD1 LEU 93 far 0 100 0 - 9.5-11.6 Violated in 3 structures by 0.07 A. Peak 7608 from cnoeabs.peaks (1.25, 1.38, 43.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 116 + HB3 LEU 93 OK 92 92 100 100 2.2-3.8 7609/1.8=95, 8379/3.1=88...(22) HG13 ILE 124 - HB3 LEU 93 far 0 92 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 7609 from cnoeabs.peaks (1.25, 1.47, 43.83 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: QG2 THR 116 + HB2 LEU 93 OK 92 92 100 100 2.1-4.5 8379/3.1=68, 7988/3.1=66...(21) HG13 ILE 124 - HB3 LEU 58 far 2 42 5 - 5.4-8.6 HG LEU 54 - HB3 LEU 58 far 1 25 5 - 5.3-8.1 QG2 THR 116 - HB3 LEU 58 far 0 42 0 - 8.1-10.7 HG13 ILE 124 - HB2 LEU 93 far 0 92 0 - 9.1-13.2 HG LEU 54 - HB2 LEU 93 far 0 63 0 - 9.8-12.6 Violated in 2 structures by 0.04 A. Peak 7610 from cnoeabs.peaks (0.97, 1.47, 43.83 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.56: QG2 THR 95 + HB2 LEU 93 OK 34 100 35 97 4.4-5.9 7600/1.8=57, 7601/3.0=53...(12) QD2 LEU 58 + HB3 LEU 58 OK 33 33 100 100 2.3-3.2 3.1=100 QG2 ILE 124 - HB3 LEU 58 poor 15 43 35 - 4.5-7.6 QD2 LEU 58 - HB2 LEU 93 far 0 78 0 - 8.3-10.9 QG2 ILE 124 - HB2 LEU 93 far 0 93 0 - 9.6-13.1 QG2 THR 95 - HB3 LEU 58 far 0 50 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 7611 from cnoeabs.peaks (0.95, 4.38, 53.97 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.71: QG2 THR 95 + HA LEU 93 OK 71 76 100 93 5.7-6.0 7614/459=58, 7595/3.0=38...(6) QD1 LEU 55 - HA LEU 93 far 0 89 0 - 8.3-10.9 Violated in 20 structures by 1.10 A. Peak 7613 from cnoeabs.peaks (8.65, 0.76, 24.83 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.92: H LEU 117 + QD2 LEU 93 OK 84 95 90 99 3.8-6.0 4.3/8379=58, 8002=46...(17) H VAL 120 + QD2 LEU 93 OK 48 100 50 96 4.5-6.6 1395/7605=55...(14) H ASN 12 - QD2 LEU 111 far 0 53 0 - 5.8-8.4 H LEU 117 - QD2 LEU 111 far 0 68 0 - 7.2-9.6 H LEU 59 - QD2 LEU 93 far 0 85 0 - 8.0-11.8 H LEU 117 - HG LEU 111 far 0 76 0 - 8.1-9.1 H ASN 12 - HG LEU 111 far 0 60 0 - 8.2-10.2 H ASN 106 - QD2 LEU 111 far 0 67 0 - 9.2-10.7 Violated in 14 structures by 0.52 A. Peak 7616 from cnoeabs.peaks (7.39, 4.55, 59.80 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: H PHE 96 + HA THR 95 OK 100 100 100 100 2.6-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7617 from cnoeabs.peaks (7.28, 4.55, 59.80 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 96 + HA THR 95 OK 93 100 100 94 3.0-3.6 4709=58, 4.5/472=39...(9) Violated in 0 structures by 0.00 A. Peak 7618 from cnoeabs.peaks (7.26, 3.89, 68.17 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 96 + HB THR 95 OK 95 97 100 98 3.9-4.3 4706=55, 7617/3.0=53...(10) QE PHE 96 + HB THR 95 OK 87 90 100 96 4.8-5.4 2.2/4706=48, ~7617=36...(12) Violated in 14 structures by 0.04 A. Peak 7619 from cnoeabs.peaks (7.27, 0.97, 21.16 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QG2 THR 95 OK 99 99 100 100 4.0-4.5 7617/4545=68...(12) QE PHE 96 + QG2 THR 95 OK 79 81 100 98 4.3-5.0 ~7617=40, 7618/2.1=38...(11) Violated in 0 structures by 0.00 A. Peak 7620 from cnoeabs.peaks (7.10, 0.97, 21.16 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + QG2 THR 95 OK 99 99 100 99 4.5-5.4 7595=73, 1233/7600=49...(13) QD PHE 83 + QG2 THR 95 OK 81 90 100 89 3.8-5.2 7479/7626=51...(7) HZ PHE 96 - QG2 THR 95 far 4 87 5 - 5.7-6.5 HE ARG 92 - QG2 THR 95 far 0 98 0 - 6.6-10.6 Violated in 18 structures by 0.14 A. Peak 7621 from cnoeabs.peaks (7.12, 3.89, 68.17 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.75: QD PHE 83 + HB THR 95 OK 75 100 85 89 4.9-6.7 7479/7625=78...(5) H LEU 93 - HB THR 95 far 0 68 0 - 7.8-8.8 Violated in 19 structures by 1.18 A. Peak 7623 from cnoeabs.peaks (0.14, 4.55, 59.80 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA THR 95 OK 100 100 100 100 2.5-4.1 7631/472=68, 7487/3.0=67...(11) QD2 LEU 51 - HA THR 95 far 0 87 0 - 6.4-8.6 QG1 VAL 110 - HA THR 95 far 0 100 0 - 6.5-7.5 Violated in 1 structures by 0.00 A. Peak 7624 from cnoeabs.peaks (0.74, 3.89, 68.17 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB THR 95 OK 100 100 100 100 2.4-3.7 2.1/7625=94, 7630/473=65...(15) QD2 LEU 93 + HB THR 95 OK 38 97 45 87 5.2-9.2 ~7601=48, ~7600=37...(7) QD1 LEU 91 - HB THR 95 far 0 100 0 - 7.5-11.2 QD1 LEU 114 - HB THR 95 far 0 83 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7625 from cnoeabs.peaks (0.13, 3.89, 68.17 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + HB THR 95 OK 98 99 100 100 1.9-3.2 7487=85, 7626/2.1=62...(16) QD2 LEU 51 - HB THR 95 far 0 63 0 - 6.4-8.5 QG1 VAL 110 - HB THR 95 far 0 99 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 7626 from cnoeabs.peaks (0.13, 0.97, 21.16 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + QG2 THR 95 OK 100 100 100 100 2.0-2.9 7486=93, 7625/2.1=70...(19) QD2 LEU 51 - QG2 THR 95 far 0 76 0 - 5.5-7.4 QG1 VAL 110 - QG2 THR 95 far 0 100 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 7627 from cnoeabs.peaks (0.76, 0.97, 21.16 ppm; 3.71 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 84 + QG2 THR 95 OK 90 90 100 99 3.4-4.3 2.1/7626=71, 7630/474=44...(14) QD2 LEU 93 + QG2 THR 95 OK 86 98 90 97 2.6-6.3 2.1/7601=53, 3.1/7600=38...(13) QD1 LEU 91 + QG2 THR 95 OK 22 83 50 53 4.8-7.6 1235/7595=15...(6) QG2 ILE 63 - QG2 THR 95 far 0 100 0 - 8.9-9.9 QG2 VAL 66 - QG2 THR 95 far 0 98 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 7628 from cnoeabs.peaks (3.50, 0.97, 21.16 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 84 + QG2 THR 95 OK 99 99 100 100 1.9-2.5 7485=87, 4237/7626=69...(16) HB2 PHE 83 - QG2 THR 95 poor 19 97 20 - 5.5-7.1 HB2 PHE 96 - QG2 THR 95 far 0 98 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 7629 from cnoeabs.peaks (3.50, 3.89, 68.17 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 84 + HB THR 95 OK 99 99 100 100 3.2-4.1 7628/2.1=88...(12) HB2 PHE 96 + HB THR 95 OK 98 98 100 100 5.5-5.7 3.6/473=87, 2.4/4706=65...(9) HB2 PHE 83 - HB THR 95 far 0 97 0 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 7633 from cnoeabs.peaks (1.91, 3.52, 38.61 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 84 - HB2 PHE 96 far 0 100 0 - 6.8-8.7 HG LEU 84 - HB2 PHE 96 far 0 85 0 - 7.0-7.7 HB ILE 80 - HB2 PHE 96 far 0 92 0 - 8.6-9.5 Violated in 20 structures by 1.74 A. Peak 7634 from cnoeabs.peaks (1.77, 3.52, 38.61 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 109 + HB2 PHE 96 OK 99 99 100 100 2.1-5.8 3.9/7846=64, 3.9/7847=54...(17) HD2 LYS 109 + HB2 PHE 96 OK 98 98 100 100 3.0-5.5 3.9/7846=64, 3.9/7847=54...(17) HG2 GLN 42 - HB2 PHE 96 far 0 96 0 - 8.6-11.8 HB2 LEU 45 - HB2 PHE 96 far 0 87 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7635 from cnoeabs.peaks (1.91, 2.93, 38.61 ppm; 4.75 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 84 - HB3 PHE 96 far 0 100 0 - 6.7-8.9 HG LEU 84 - HB3 PHE 96 far 0 85 0 - 7.0-7.9 HB ILE 80 - HB3 PHE 96 far 0 92 0 - 9.4-10.3 Violated in 20 structures by 1.62 A. Peak 7636 from cnoeabs.peaks (1.76, 2.93, 38.61 ppm; 4.94 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 109 + HB3 PHE 96 OK 100 100 100 100 3.5-5.4 3.0/7639=63, 7848/1.8=41...(18) HD3 LYS 109 + HB3 PHE 96 OK 99 100 100 100 3.0-5.6 3.0/7639=63, 7848/1.8=41...(18) HG2 GLN 42 - HB3 PHE 96 far 0 100 0 - 9.1-12.5 HB2 LEU 117 - HB3 PHE 96 far 0 96 0 - 9.7-12.4 HB2 LEU 45 - HB3 PHE 96 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7637 from cnoeabs.peaks (0.13, 3.52, 38.61 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HB2 PHE 96 OK 100 100 100 100 4.1-5.0 7631/3.6=86, ~4713=61...(12) QG1 VAL 110 + HB2 PHE 96 OK 95 100 95 100 5.2-6.5 2.1/7638=78, 3.2/7883=66...(12) QD2 LEU 51 - HB2 PHE 96 far 0 76 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 7638 from cnoeabs.peaks (0.00, 3.52, 38.61 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 110 + HB2 PHE 96 OK 96 96 100 100 3.0-4.2 4715/2.4=83, 7640/1.8=81...(15) Violated in 0 structures by 0.00 A. Peak 7639 from cnoeabs.peaks (1.47, 2.93, 38.61 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.99: HG2 LYS 109 + HB3 PHE 96 OK 99 99 100 100 4.2-4.9 ~7846=57, ~7847=53...(14) HG LEU 93 - HB3 PHE 96 far 0 87 0 - 8.0-12.3 HB3 LEU 45 - HB3 PHE 96 far 0 73 0 - 9.0-11.0 HB2 LEU 93 - HB3 PHE 96 far 0 98 0 - 9.7-11.5 HB3 LEU 114 - HB3 PHE 96 far 0 68 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7640 from cnoeabs.peaks (0.01, 2.93, 38.61 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HB3 PHE 96 OK 100 100 100 100 3.2-4.5 4715/2.4=87, 7638/1.8=71...(14) Violated in 0 structures by 0.00 A. Peak 7645 from cnoeabs.peaks (3.13, 2.79, 43.47 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.89: HB3 ASP 100 + HB2 ASP 97 OK 89 96 100 93 3.1-4.4 7646/1.8=67, 3.8/7649=54...(5) HD3 ARG 81 - HB2 ASP 97 far 0 100 0 - 6.2-12.8 Violated in 4 structures by 0.02 A. Peak 7646 from cnoeabs.peaks (3.12, 2.60, 43.47 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 100 + HB3 ASP 97 OK 98 99 100 99 3.1-5.1 7645/1.8=86, 3.8/7651=58...(8) HD3 ARG 81 - HB3 ASP 97 far 0 99 0 - 6.9-12.7 Violated in 3 structures by 0.03 A. Peak 7647 from cnoeabs.peaks (3.52, 2.60, 43.47 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 96 + HB3 ASP 97 OK 93 97 100 96 4.1-5.0 477/1257=83, 2.4/7654=51...(5) HA LEU 84 - HB3 ASP 97 far 0 68 0 - 10.0-10.6 Violated in 1 structures by 0.00 A. Peak 7648 from cnoeabs.peaks (3.54, 2.79, 43.47 ppm; 5.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 7649 from cnoeabs.peaks (8.21, 2.79, 43.47 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.94: H ASP 100 + HB2 ASP 97 OK 94 99 100 95 2.1-3.4 7651/1.8=69, 3.8/7645=49...(5) Violated in 0 structures by 0.00 A. Peak 7650 from cnoeabs.peaks (8.79, 2.79, 43.47 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: H ASN 99 + HB2 ASP 97 OK 99 100 100 100 2.4-3.9 7652/1.8=75, 8699/3.0=73...(7) Violated in 0 structures by 0.00 A. Peak 7651 from cnoeabs.peaks (8.22, 2.60, 43.47 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: H ASP 100 + HB3 ASP 97 OK 100 100 100 100 3.3-4.5 7691=89, 7649/1.8=83...(8) Violated in 3 structures by 0.02 A. Peak 7652 from cnoeabs.peaks (8.80, 2.60, 43.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H ASN 99 + HB3 ASP 97 OK 93 93 100 100 4.0-5.0 7650/1.8=77, 8699/3.0=69...(8) Violated in 3 structures by 0.01 A. Peak 7654 from cnoeabs.peaks (7.26, 2.60, 43.47 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: QD PHE 96 + HB3 ASP 97 OK 96 97 100 99 4.4-5.4 2.4/7647=80, 4.4/1257=77...(6) QE PHE 96 + HB3 ASP 97 OK 29 90 35 91 6.4-7.3 4.4/7647=58, 481/1257=33...(6) Violated in 0 structures by 0.00 A. Peak 7655 from cnoeabs.peaks (8.47, 1.42, 18.97 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.99: H TYR 102 + QB ALA 98 OK 98 99 100 100 3.9-4.5 7735/7345=62...(14) H GLU 82 + QB ALA 98 OK 60 73 85 96 5.3-6.2 4.3/7664=62, 3.6/7435=58...(10) H LEU 84 - QB ALA 98 far 4 71 5 - 6.0-6.9 H LEU 84 - QB ALA 89 far 0 40 0 - 7.6-8.5 H GLY 2 - QB ALA 122 far 0 46 0 - 9.1-25.8 H GLU 82 - QB ALA 89 far 0 41 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 7656 from cnoeabs.peaks (7.26, 1.42, 18.97 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 96 + QB ALA 98 OK 96 97 100 100 4.6-5.0 4713/7666=60, 4710=43...(15) QE PHE 96 + QB ALA 98 OK 89 90 100 99 3.9-4.8 4716/2.1=42, 4720=36...(19) HD1 TRP 20 - QB ALA 122 far 0 36 0 - 6.5-9.0 HE ARG 57 - QB ALA 122 far 0 58 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 7657 from cnoeabs.peaks (7.24, 4.13, 56.52 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 96 + HA ALA 98 OK 99 100 100 99 2.6-3.5 4716=56, 4704/1729=38...(24) HE ARG 57 + HA ARG 57 OK 40 43 100 93 2.2-4.6 2.9/3332=43, 2.9/3340=33...(11) QD TYR 102 - HA ALA 98 far 0 87 0 - 6.0-6.4 H VAL 26 - HA ARG 57 far 0 61 0 - 6.6-8.7 QE PHE 96 - HA ASN 108 far 0 98 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 7659 from cnoeabs.peaks (9.07, 1.42, 18.97 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.96: H ARG 81 + QB ALA 98 OK 96 96 100 100 3.0-4.1 7436=92, 4.0/7664=71...(14) Violated in 0 structures by 0.00 A. Peak 7662 from cnoeabs.peaks (0.75, 4.13, 56.52 ppm; 3.59 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HA ALA 98 OK 99 100 100 99 2.9-4.0 7666/2.1=69...(15) QD2 LEU 111 + HA ASN 108 OK 85 87 100 97 3.7-4.5 2.1/7903=63, 3.1/6199=54...(10) HG LEU 111 - HA ASN 108 far 0 98 0 - 5.4-6.2 QD1 LEU 114 - HA ASN 108 far 0 67 0 - 6.9-7.8 QG2 VAL 66 - HA ARG 57 far 0 40 0 - 8.9-11.0 QG2 ILE 63 - HA ARG 57 far 0 57 0 - 9.0-9.9 QD1 LEU 114 - HA ALA 98 far 0 71 0 - 9.2-10.3 QD1 LEU 91 - HA ARG 57 far 0 63 0 - 9.2-10.9 QG2 VAL 66 - HA ALA 98 far 0 73 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7663 from cnoeabs.peaks (4.84, 1.42, 18.97 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 97 + QB ALA 98 OK 98 99 100 99 3.9-4.0 483/2.9=79, 8699/488=52...(14) HA PHE 96 - QB ALA 98 far 0 65 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 7664 from cnoeabs.peaks (1.89, 1.42, 18.97 ppm; 3.50 A): 1 out of 13 assignments used, quality = 0.70: HB2 ARG 81 + QB ALA 98 OK 70 81 95 91 3.7-5.1 8536=53, 3.0/7435=38...(12) HG LEU 84 - QB ALA 98 far 15 100 15 - 4.7-5.6 HB2 LYS 119 - QB ALA 122 far 3 58 5 - 5.0-5.5 HB2 LEU 84 - QB ALA 98 far 0 90 0 - 5.4-6.9 HB2 LEU 58 - QB ALA 122 far 0 48 0 - 5.7-8.6 HB3 GLU 73 - QB ALA 98 far 0 73 0 - 6.3-9.2 HB2 ARG 92 - QB ALA 89 far 0 61 0 - 6.5-7.4 HG LEU 55 - QB ALA 89 far 0 66 0 - 7.2-8.4 HB2 LEU 84 - QB ALA 89 far 0 54 0 - 7.3-8.6 HB3 LYS 109 - QB ALA 98 far 0 81 0 - 7.6-8.8 HG LEU 84 - QB ALA 89 far 0 66 0 - 8.7-9.9 HB2 ARG 81 - QB ALA 89 far 0 47 0 - 9.6-11.7 HB VAL 50 - QB ALA 98 far 0 100 0 - 9.7-12.3 Violated in 20 structures by 0.80 A. Peak 7665 from cnoeabs.peaks (1.26, 1.42, 18.97 ppm; 2.93 A): 3 out of 10 assignments used, quality = 1.00: QG2 ILE 80 + QB ALA 98 OK 98 99 100 99 1.9-2.8 7410/2.1=53, 7400=50...(31) QD1 ILE 80 + QB ALA 98 OK 96 98 100 98 1.9-3.1 7419/7345=37, 8342=34...(32) HG LEU 77 + QB ALA 98 OK 43 68 80 79 4.0-4.5 2.1/7345=53, 3.7/7343=21...(8) QG2 THR 116 - QB ALA 122 far 0 54 0 - 6.6-7.2 HG13 ILE 124 - QB ALA 122 far 0 42 0 - 6.6-7.1 QG2 THR 19 - QB ALA 122 far 0 58 0 - 8.7-10.9 QG2 THR 116 - QB ALA 89 far 0 62 0 - 9.1-10.1 HG LEU 54 - QB ALA 122 far 0 37 0 - 9.4-11.5 HG13 ILE 124 - QB ALA 89 far 0 48 0 - 9.7-11.8 QG2 ILE 80 - QB ALA 89 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7666 from cnoeabs.peaks (0.74, 1.42, 18.97 ppm; 3.33 A): 1 out of 11 assignments used, quality = 0.94: QD1 LEU 84 + QB ALA 98 OK 94 98 100 96 2.8-3.8 7661/2.9=47, 7488/2.1=33...(17) QD2 LEU 93 - QB ALA 89 far 0 54 0 - 5.6-8.6 QD1 LEU 91 - QB ALA 122 far 0 57 0 - 6.1-7.6 QD1 LEU 91 - QB ALA 89 far 0 65 0 - 6.6-6.9 QG2 ILE 63 - QB ALA 89 far 0 45 0 - 7.5-9.0 QD2 LEU 93 - QB ALA 122 far 0 47 0 - 7.6-9.4 QD1 LEU 84 - QB ALA 89 far 0 63 0 - 7.9-9.1 QG2 ILE 63 - QB ALA 98 far 0 78 0 - 9.0-10.4 QD1 LEU 114 - QB ALA 98 far 0 92 0 - 9.2-10.2 QD2 LEU 93 - QB ALA 98 far 0 90 0 - 9.9-13.4 QD1 LEU 114 - QB ALA 122 far 0 48 0 - 10.0-11.2 Violated in 6 structures by 0.06 A. Peak 7667 from cnoeabs.peaks (0.56, 1.42, 18.97 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 77 + QB ALA 98 OK 99 99 100 100 1.8-2.3 7345=97, 4019/7343=31...(18) QD2 LEU 45 - QB ALA 98 far 0 97 0 - 7.3-9.4 QG1 VAL 50 - QB ALA 98 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 7668 from cnoeabs.peaks (0.12, 1.42, 18.97 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 84 + QB ALA 98 OK 87 87 100 100 4.6-5.6 2.1/7666=98, ~7661=55...(16) QG1 VAL 110 - QB ALA 98 far 0 87 0 - 6.6-7.8 QD2 LEU 84 - QB ALA 89 far 0 51 0 - 7.7-8.4 Violated in 16 structures by 0.32 A. Peak 7669 from cnoeabs.peaks (0.57, 4.13, 56.52 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 77 + HA ALA 98 OK 100 100 100 100 3.3-4.1 7345/2.1=100...(8) QD2 LEU 45 - HA ALA 98 far 0 81 0 - 7.2-9.7 QG1 VAL 50 - HA ARG 57 far 0 60 0 - 8.1-10.4 QD2 LEU 45 - HA ASN 108 far 0 77 0 - 8.5-11.1 QG1 VAL 50 - HA ALA 98 far 0 98 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 7670 from cnoeabs.peaks (0.14, 4.13, 56.52 ppm; 5.04 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 84 + HA ALA 98 OK 99 99 100 100 4.4-5.5 8356/7410=82, ~7666=77...(14) QG1 VAL 110 + HA ASN 108 OK 93 97 100 96 6.0-6.4 1335/6197=57...(7) QG1 VAL 110 + HA ALA 98 OK 52 99 60 87 6.1-7.4 7699/1729=35...(10) QD2 LEU 51 - HA ALA 98 poor 15 95 25 64 5.9-8.0 7404/7410=25...(9) QD2 LEU 51 - HA ASN 108 far 0 91 0 - 9.1-10.7 QD2 LEU 84 - HA ASN 108 far 0 97 0 - 9.6-10.3 QD2 LEU 51 - HA ARG 57 far 0 56 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 7671 from cnoeabs.peaks (1.26, 4.13, 56.52 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA ALA 98 OK 100 100 100 100 1.9-2.4 7410=100, 7400/2.1=36...(26) QD1 ILE 80 + HA ALA 98 OK 98 100 100 98 2.4-3.8 3.2/7410=47, 8342/2.1=32...(24) HG LEU 54 - HA ARG 57 far 0 49 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 7677 from cnoeabs.peaks (0.57, 4.56, 56.07 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + HA ASN 99 OK 100 100 100 100 2.9-3.7 7352=90, 7350/6180=52...(14) Violated in 3 structures by 0.01 A. Peak 7678 from cnoeabs.peaks (1.97, 2.72, 38.26 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.77: HB3 GLN 103 + HB3 ASN 99 OK 77 97 100 79 3.7-6.0 ~7773=50, ~7774=33...(4) Violated in 14 structures by 0.40 A. Peak 7679 from cnoeabs.peaks (1.43, 2.72, 38.26 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 98 + HB3 ASN 99 OK 99 99 100 100 5.2-5.5 488/1264=89...(10) HB3 LEU 101 - HB3 ASN 99 far 0 97 0 - 6.7-8.8 Violated in 20 structures by 0.18 A. Peak 7680 from cnoeabs.peaks (0.57, 2.72, 38.26 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + HB3 ASN 99 OK 100 100 100 100 4.7-6.0 7677/3.0=88...(9) Violated in 17 structures by 0.53 A. Peak 7686 from cnoeabs.peaks (7.26, 2.89, 39.63 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.96: QD PHE 96 + HB2 ASP 100 OK 88 90 100 98 3.9-5.3 4819/1.8=73, 4703/497=51...(9) QE PHE 96 + HB2 ASP 100 OK 65 97 70 96 5.1-6.8 ~4819=57, 4704/4.3=56...(8) Violated in 3 structures by 0.05 A. Peak 7687 from cnoeabs.peaks (7.27, 3.12, 39.63 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HB3 ASP 100 OK 100 100 100 100 2.4-5.0 4819=100, 4703/498=58...(13) QE PHE 96 + HB3 ASP 100 OK 57 68 85 99 3.8-6.7 2.2/4819=80, 4.4/8416=42...(11) Violated in 2 structures by 0.01 A. Peak 7688 from cnoeabs.peaks (9.20, 3.12, 39.63 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + HB3 ASP 100 OK 99 100 100 99 2.5-4.1 1256/7645=68...(8) H ALA 98 + HB3 ASP 100 OK 81 100 85 96 5.2-6.6 484/7645=57, 485/7646=55...(7) Violated in 0 structures by 0.00 A. Peak 7689 from cnoeabs.peaks (8.09, 4.35, 57.81 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + HA ASP 100 OK 98 100 100 98 2.1-3.0 1298/7695=61...(11) Violated in 0 structures by 0.00 A. Peak 7690 from cnoeabs.peaks (8.65, 4.35, 57.81 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.91: H ASN 106 + HA ASP 100 OK 91 93 100 98 1.9-3.1 4.1/7695=49, 4.1/7696=45...(12) Violated in 0 structures by 0.00 A. Peak 7693 from cnoeabs.peaks (2.73, 4.35, 57.81 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.99: HB3 ASN 106 + HA ASP 100 OK 93 95 100 99 3.4-4.6 3.9/7690=57, 7804/3.0=52...(11) HB3 ASN 99 + HA ASP 100 OK 86 96 100 90 3.8-4.9 5828/2.9=59, ~491=48...(5) HB3 ASN 108 - HA ASP 100 far 0 98 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 7695 from cnoeabs.peaks (1.81, 4.35, 57.81 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.95: HB3 GLN 105 + HA ASP 100 OK 95 99 100 96 1.9-2.4 1.8/7696=62...(10) Violated in 0 structures by 0.00 A. Peak 7696 from cnoeabs.peaks (2.08, 4.35, 57.81 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 105 + HA ASP 100 OK 99 100 100 99 2.5-4.1 1.8/7695=84...(11) HB2 LEU 101 - HA ASP 100 far 0 71 0 - 5.6-5.9 Violated in 1 structures by 0.01 A. Peak 7697 from cnoeabs.peaks (2.27, 4.35, 57.81 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 105 + HA ASP 100 OK 97 99 100 98 3.2-4.4 3.0/7695=67, 3.0/7696=60...(12) HG2 GLN 105 + HA ASP 100 OK 96 99 100 98 3.7-4.6 3.0/7695=67, 3.0/7696=60...(12) Violated in 1 structures by 0.00 A. Peak 7700 from cnoeabs.peaks (0.01, 4.49, 56.48 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HA LEU 101 OK 100 100 100 100 2.0-3.0 7867=71, 7709/4673=59...(13) Violated in 0 structures by 0.00 A. Peak 7701 from cnoeabs.peaks (4.02, 0.99, 22.75 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.97: HA PHE 107 + QD1 LEU 101 OK 90 90 100 100 3.9-4.6 4615/4807=78...(11) HA TYR 102 + QD1 LEU 101 OK 73 73 100 100 3.3-3.9 2.9/504=73, 7739=63...(17) HA LYS 109 - QD1 LEU 101 far 0 57 0 - 7.8-8.8 HA ALA 14 - QD1 LEU 101 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 7702 from cnoeabs.peaks (3.63, 0.99, 22.75 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 46 + QD1 LEU 101 OK 100 100 100 100 2.0-3.5 6859=100, 6860/2.1=62...(19) HA LEU 41 - QD1 LEU 101 far 0 98 0 - 5.5-6.8 HA ILE 80 - QD1 LEU 101 far 0 100 0 - 5.7-6.9 HA LEU 111 - QD1 LEU 101 far 0 65 0 - 6.3-7.2 HA2 GLY 39 - QD1 LEU 101 far 0 57 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 7703 from cnoeabs.peaks (3.20, 0.99, 22.75 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.90: HA GLN 42 + QD1 LEU 101 OK 90 90 100 100 1.9-3.5 6787=90, 4813/4807=65...(21) HB3 PHE 83 - QD1 LEU 101 far 0 96 0 - 7.6-8.9 HD2 ARG 81 - QD1 LEU 101 far 0 100 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 7704 from cnoeabs.peaks (1.98, 0.99, 22.75 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 101 OK 99 99 100 100 3.9-5.0 3.0/6840=68, 3.0/6839=66...(22) HB2 LEU 41 + QD1 LEU 101 OK 87 100 95 92 4.5-6.5 6760/4794=44...(11) HB2 LYS 46 + QD1 LEU 101 OK 83 83 100 100 2.8-5.5 3.0/6859=76, 4.0/7721=51...(20) HG LEU 114 - QD1 LEU 101 far 0 100 0 - 5.9-7.1 HB3 GLN 103 - QD1 LEU 101 far 0 100 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 7705 from cnoeabs.peaks (1.75, 0.99, 22.75 ppm; 3.46 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 101 OK 99 99 100 100 1.9-2.7 6839=59, 1.8/6840=57...(27) HG2 GLN 42 + QD1 LEU 101 OK 86 95 95 96 2.8-5.1 3.9/6787=36, 3.5/7723=33...(13) HB3 LYS 46 + QD1 LEU 101 OK 82 100 85 97 2.9-5.6 3.0/6859=52...(21) HD2 LYS 109 - QD1 LEU 101 far 0 90 0 - 7.7-10.3 HD3 LYS 109 - QD1 LEU 101 far 0 85 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 7706 from cnoeabs.peaks (1.27, 0.99, 22.75 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + QD1 LEU 101 OK 99 99 100 100 3.6-4.4 7418/2.1=80, 7417/2.1=65...(30) QG2 ILE 80 + QD1 LEU 101 OK 99 99 100 100 4.0-4.8 7401/2.1=75, 8514/3.1=45...(34) HG LEU 54 - QD1 LEU 101 far 0 99 0 - 9.5-10.6 Violated in 6 structures by 0.07 A. Peak 7707 from cnoeabs.peaks (0.63, 0.99, 22.75 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 51 + QD1 LEU 101 OK 99 100 100 99 3.2-3.9 7710/2.1=65, 3106/2.1=32...(23) QD1 LEU 45 + QD1 LEU 101 OK 82 83 100 100 2.1-4.0 3.1/6840=47, 3.1/6839=45...(27) QD1 LEU 21 - QD1 LEU 101 far 0 60 0 - 5.9-7.0 QG2 VAL 26 - QD1 LEU 101 far 0 100 0 - 8.3-9.4 QG1 VAL 26 - QD1 LEU 101 far 0 95 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 7708 from cnoeabs.peaks (0.13, 0.99, 22.75 ppm; 3.19 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QD1 LEU 101 OK 99 99 100 100 2.0-3.2 7873=98, 2.1/7709=60...(27) QD2 LEU 51 + QD1 LEU 101 OK 34 63 60 91 3.2-5.0 ~7710=34, 2.1/7707=29...(22) QD2 LEU 84 - QD1 LEU 101 far 0 99 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 7709 from cnoeabs.peaks (0.00, 0.99, 22.75 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + QD1 LEU 101 OK 99 99 100 100 1.9-3.0 7872=71, 2.1/7873=69...(21) Violated in 0 structures by 0.00 A. Peak 7710 from cnoeabs.peaks (0.61, 1.03, 27.12 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 51 + QD2 LEU 101 OK 92 96 100 96 1.7-2.1 7403/7401=36...(20) QG2 VAL 26 - QD2 LEU 101 far 0 92 0 - 7.5-9.0 QG1 VAL 26 - QD2 LEU 101 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 7711 from cnoeabs.peaks (0.14, 1.03, 27.12 ppm; 3.67 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + QD2 LEU 101 OK 100 100 100 100 2.1-3.1 7873/2.1=80, 2.1/7712=58...(26) QD2 LEU 51 + QD2 LEU 101 OK 86 87 100 99 1.8-3.9 2.1/7710=81, 2.1/4683=34...(23) QD2 LEU 84 + QD2 LEU 101 OK 80 100 100 80 3.8-4.9 8356/7401=47...(12) Violated in 0 structures by 0.00 A. Peak 7712 from cnoeabs.peaks (0.01, 1.03, 27.12 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD2 LEU 101 OK 100 100 100 100 1.9-3.4 7709/2.1=83, ~7873=56...(16) Violated in 0 structures by 0.00 A. Peak 7713 from cnoeabs.peaks (0.85, 1.03, 27.12 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 114 + QD2 LEU 101 OK 88 100 100 88 3.9-4.8 7948/7726=59...(7) HG13 ILE 80 + QD2 LEU 101 OK 81 81 100 100 2.1-5.0 2.1/7418=92, 1.8/8444=78...(22) QD2 LEU 55 - QD2 LEU 101 far 0 100 0 - 7.9-9.5 QD1 LEU 93 - QD2 LEU 101 far 0 85 0 - 8.2-10.2 QD1 LEU 59 - QD2 LEU 101 far 0 99 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 7714 from cnoeabs.peaks (1.26, 1.03, 27.12 ppm; 3.06 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + QD2 LEU 101 OK 100 100 100 100 1.8-2.7 7401=73, 3.2/7418=41...(31) QD1 ILE 80 + QD2 LEU 101 OK 100 100 100 100 2.0-3.2 7418=86, 7417/2.1=45...(29) HG LEU 54 - QD2 LEU 101 far 0 87 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 7715 from cnoeabs.peaks (1.95, 1.03, 27.12 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.92: HG LEU 45 + QD2 LEU 101 OK 73 73 100 99 4.0-5.3 2.1/8153=47, ~6840=42...(21) HB ILE 80 + QD2 LEU 101 OK 71 71 100 100 3.9-5.2 2.1/7401=91, 3.2/7418=76...(21) HB2 LYS 109 - QD2 LEU 101 far 0 97 0 - 6.8-7.9 HB2 GLU 38 - QD2 LEU 101 far 0 99 0 - 9.3-12.0 HB2 LEU 21 - QD2 LEU 101 far 0 81 0 - 9.5-11.0 HB3 ARG 85 - QD2 LEU 101 far 0 100 0 - 9.9-11.2 HB2 ARG 85 - QD2 LEU 101 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 7716 from cnoeabs.peaks (3.62, 1.03, 27.12 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 80 + QD2 LEU 101 OK 94 95 100 100 3.3-4.5 3.2/7401=67, 7422=66...(22) HA LYS 46 + QD2 LEU 101 OK 93 93 100 100 2.9-4.6 6859/2.1=76, 6860/2.1=71...(21) HA LEU 111 - QD2 LEU 101 far 0 90 0 - 6.4-7.6 HA LEU 41 - QD2 LEU 101 far 0 83 0 - 6.4-8.2 HA2 GLY 39 - QD2 LEU 101 far 0 85 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7717 from cnoeabs.peaks (4.14, 1.03, 27.12 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 98 + QD2 LEU 101 OK 100 100 100 100 3.3-4.7 7410/7401=90...(18) HB2 SER 113 + QD2 LEU 101 OK 37 92 85 47 5.3-6.8 4716/7727=22...(6) HA PHE 83 - QD2 LEU 101 far 0 97 0 - 7.4-8.7 HA ASN 108 - QD2 LEU 101 far 0 100 0 - 8.6-9.5 HB3 SER 78 - QD2 LEU 101 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7718 from cnoeabs.peaks (7.24, 2.10, 42.21 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 96 + HB2 LEU 101 OK 98 98 100 100 2.0-2.6 4718=98, 4704/4.0=75...(19) QD TYR 102 + HB2 LEU 101 OK 60 95 65 98 5.7-7.1 4737/501=68, 4746/3.1=68...(7) Violated in 0 structures by 0.00 A. Peak 7719 from cnoeabs.peaks (7.22, 4.49, 56.48 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 107 + HA LEU 101 OK 65 65 100 99 3.4-4.4 4772=65, 4807/4673=55...(12) QD TYR 102 - HA LEU 101 far 0 99 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 7720 from cnoeabs.peaks (7.24, 1.44, 42.21 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 96 + HB3 LEU 101 OK 100 100 100 100 2.2-2.9 4718/1.8=86, 4704/4.0=70...(21) QD TYR 102 + HB3 LEU 101 OK 36 87 45 93 5.2-7.2 4746/3.1=57, 4737/4.6=51...(9) Violated in 0 structures by 0.00 A. Peak 7721 from cnoeabs.peaks (6.89, 0.99, 22.75 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: H LYS 46 + QD1 LEU 101 OK 99 99 100 100 2.6-4.1 6858=93, 2.9/6859=76...(19) QE TYR 102 - QD1 LEU 101 far 0 83 0 - 6.4-6.8 HE22 GLN 103 - QD1 LEU 101 far 0 99 0 - 7.7-10.4 HZ3 TRP 20 - QD1 LEU 101 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 7722 from cnoeabs.peaks (6.76, 0.99, 22.75 ppm; 3.87 A): 3 out of 4 assignments used, quality = 1.00: HE21 GLN 42 + QD1 LEU 101 OK 99 100 100 99 1.8-4.3 6789=61, 1.7/7723=59...(18) HZ PHE 107 + QD1 LEU 101 OK 74 99 75 99 5.0-5.9 2.2/4794=74...(19) H VAL 110 + QD1 LEU 101 OK 20 63 35 92 5.0-5.9 4.0/7873=52, 4.0/7709=51...(6) HD22 ASN 99 - QD1 LEU 101 far 0 100 0 - 9.2-10.5 Violated in 4 structures by 0.02 A. Peak 7723 from cnoeabs.peaks (6.63, 0.99, 22.75 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 42 + QD1 LEU 101 OK 96 97 100 100 1.8-4.8 6792=91, 1.7/6789=77...(14) Violated in 1 structures by 0.02 A. Peak 7724 from cnoeabs.peaks (7.47, 0.99, 22.75 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: H GLY 104 + QD1 LEU 101 OK 99 100 100 99 3.9-4.6 8568/4673=74...(12) H ALA 43 + QD1 LEU 101 OK 79 83 100 95 4.6-5.7 3.6/6787=72...(9) H LYS 109 - QD1 LEU 101 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 7725 from cnoeabs.peaks (7.78, 0.99, 22.75 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 101 OK 99 99 100 100 3.5-4.2 6837=82, 1454/7721=64...(14) H GLY 48 + QD1 LEU 101 OK 88 97 95 96 4.4-6.3 6879/2.1=65...(14) Violated in 0 structures by 0.00 A. Peak 7726 from cnoeabs.peaks (7.08, 1.03, 27.12 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 96 + QD2 LEU 101 OK 100 100 100 100 2.0-2.9 4729=92, 4732/7710=66...(22) Violated in 0 structures by 0.00 A. Peak 7727 from cnoeabs.peaks (7.23, 1.03, 27.12 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.96: QE PHE 96 + QD2 LEU 101 OK 93 93 100 100 1.9-2.6 2.2/7726=63...(26) QD TYR 102 + QD2 LEU 101 OK 40 99 45 91 4.6-6.0 4746/2.1=45, 4737/505=37...(10) QE PHE 40 - QD2 LEU 101 far 0 97 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 7728 from cnoeabs.peaks (7.78, 1.03, 27.12 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 101 OK 97 99 100 97 4.3-5.6 6837/2.1=87, 4.7/8153=34...(7) H GLY 48 + QD2 LEU 101 OK 96 97 100 100 3.8-5.1 6879=87, 7395/7418=61...(13) Violated in 0 structures by 0.00 A. Peak 7730 from cnoeabs.peaks (1.27, 2.10, 42.21 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + HB2 LEU 101 OK 100 100 100 100 2.7-4.0 7418/3.1=88, 7417/3.0=81...(24) QG2 ILE 80 + HB2 LEU 101 OK 100 100 100 100 2.4-3.8 8514=100, 7401/3.1=85...(28) Violated in 0 structures by 0.00 A. Peak 7731 from cnoeabs.peaks (1.26, 1.44, 42.21 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HB3 LEU 101 OK 99 99 100 100 2.6-4.3 8514/1.8=90, 7401/3.1=85...(30) QD1 ILE 80 + HB3 LEU 101 OK 98 98 100 100 2.5-4.8 8343/1.8=94, 7418/3.1=88...(26) HG LEU 77 - HB3 LEU 101 far 0 68 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 7732 from cnoeabs.peaks (0.01, 2.10, 42.21 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HB2 LEU 101 OK 100 100 100 100 1.9-3.3 7700/3.0=87, 7872/3.1=86...(16) Violated in 0 structures by 0.00 A. Peak 7733 from cnoeabs.peaks (0.03, 1.44, 42.21 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 110 + HB3 LEU 101 OK 90 90 100 100 1.8-3.4 7872/3.1=78, 7700/3.0=74...(17) Violated in 0 structures by 0.00 A. Peak 7734 from cnoeabs.peaks (0.02, 1.62, 27.50 ppm; 5.46 A): 2 out of 2 assignments used, quality = 0.97: QG2 VAL 110 + HG LEU 101 OK 96 96 100 100 3.6-4.4 7872/2.1=95, 7712/2.1=92...(15) QG2 VAL 110 + HB3 GLN 42 OK 26 40 100 64 3.7-6.7 7872/4676=27...(6) Violated in 0 structures by 0.00 A. Peak 7737 from cnoeabs.peaks (1.32, 4.05, 62.54 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HA TYR 102 OK 96 99 100 96 2.2-3.1 8273=42, 2.9/8574=34...(11) HG2 LYS 46 + HA TYR 102 OK 96 99 100 96 2.3-4.8 8273=42, 2.9/8574=34...(10) QB ALA 43 - HA TYR 102 far 0 97 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7738 from cnoeabs.peaks (1.25, 4.05, 62.54 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.96: QD1 ILE 80 + HA TYR 102 OK 85 85 100 100 3.0-3.8 7412=85, 7414/3.0=62...(16) QG2 ILE 80 + HA TYR 102 OK 75 87 90 96 4.7-6.1 3.2/7412=61, ~7414=30...(13) HG LEU 77 - HA TYR 102 far 0 90 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 7739 from cnoeabs.peaks (1.00, 4.05, 62.54 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 101 + HA TYR 102 OK 90 90 100 100 3.3-3.9 504/2.9=67, 4746/4608=63...(17) Violated in 0 structures by 0.00 A. Peak 7740 from cnoeabs.peaks (0.57, 4.05, 62.54 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 77 + HA TYR 102 OK 100 100 100 100 3.8-4.4 7351=99, 7349/3.0=84...(11) QD2 LEU 45 - HA TYR 102 far 0 90 0 - 7.1-8.7 QG1 VAL 50 - HA TYR 102 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7741 from cnoeabs.peaks (1.25, 3.04, 39.45 ppm; 4.68 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HB2 TYR 102 OK 94 95 100 99 3.8-5.8 3.2/7414=78, ~7412=34...(12) QD1 ILE 80 + HB2 TYR 102 OK 93 93 100 100 2.0-3.7 7414=93, 7419/7350=73...(12) HG LEU 77 + HB2 TYR 102 OK 81 81 100 100 4.2-5.0 2.1/7350=94, ~7349=70...(13) Violated in 0 structures by 0.00 A. Peak 7742 from cnoeabs.peaks (0.56, 3.04, 39.45 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + HB2 TYR 102 OK 99 99 100 100 1.9-2.5 7350=99, 7349/1.8=94...(15) QD2 LEU 45 - HB2 TYR 102 far 0 97 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 7743 from cnoeabs.peaks (1.26, 3.00, 39.45 ppm; 4.74 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + HB3 TYR 102 OK 98 98 100 100 2.1-4.6 7414/1.8=96...(12) QG2 ILE 80 + HB3 TYR 102 OK 88 99 90 99 4.6-6.4 ~7414=54, ~7412=35...(13) HG LEU 77 + HB3 TYR 102 OK 68 68 100 100 4.3-5.6 2.1/7349=90, ~7350=71...(14) Violated in 0 structures by 0.00 A. Peak 7744 from cnoeabs.peaks (0.56, 3.00, 39.45 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 77 + HB3 TYR 102 OK 96 96 100 100 2.0-3.2 7350/1.8=92, 7349=90...(16) QD2 LEU 45 - HB3 TYR 102 far 0 99 0 - 8.2-10.9 QG1 VAL 50 - HB3 TYR 102 far 0 99 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 7745 from cnoeabs.peaks (2.53, 4.05, 62.54 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + HA TYR 102 OK 100 100 100 100 3.4-5.4 8274=88, 3.0/8574=60...(11) HG3 GLN 103 + HA TYR 102 OK 90 92 100 98 4.8-5.9 1289/3.6=68...(5) Violated in 0 structures by 0.00 A. Peak 7746 from cnoeabs.peaks (3.64, 4.05, 62.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 46 + HA TYR 102 OK 99 99 100 100 2.4-3.3 6861=99, 3.0/7747=57...(14) HA ILE 80 - HA TYR 102 far 0 99 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 7747 from cnoeabs.peaks (1.98, 4.05, 62.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.90: HB2 LYS 46 + HA TYR 102 OK 90 90 100 100 3.3-5.0 3.0/6861=76, 3.5/8574=62...(11) HB3 GLN 103 - HA TYR 102 poor 20 100 20 - 6.1-6.6 HG LEU 45 - HA TYR 102 far 0 97 0 - 8.2-9.7 HB2 LEU 41 - HA TYR 102 far 0 100 0 - 9.5-11.6 Violated in 1 structures by 0.00 A. Peak 7748 from cnoeabs.peaks (1.58, 4.05, 62.54 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: HG2 ARG 81 - HA TYR 102 far 0 100 0 - 9.4-13.8 HG3 ARG 81 - HA TYR 102 far 0 100 0 - 9.6-13.5 Violated in 20 structures by 5.61 A. Peak 7749 from cnoeabs.peaks (2.82, 6.87, 117.91 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 CYS 76 + QE TYR 102 OK 98 98 100 100 2.3-4.5 1.8/4750=91, 7329=86...(10) HB2 ASN 99 - QE TYR 102 far 0 76 0 - 7.5-9.6 HB2 ASN 79 - QE TYR 102 far 0 71 0 - 8.1-10.7 HB2 TYR 67 - QE TYR 102 far 0 80 0 - 8.8-10.6 HB3 TYR 67 - QE TYR 102 far 0 80 0 - 9.2-11.4 Violated in 2 structures by 0.00 A. Peak 7750 from cnoeabs.peaks (2.64, 6.87, 117.91 ppm; 4.50 A): 2 out of 2 assignments used, quality = 0.97: HE2 LYS 46 + QE TYR 102 OK 89 89 100 100 2.1-4.3 8580=93, 1.8/8579=85...(15) HG2 GLN 103 + QE TYR 102 OK 73 98 75 100 4.3-6.2 7761/2.2=84, ~7762=60...(10) Violated in 0 structures by 0.00 A. Peak 7751 from cnoeabs.peaks (2.54, 6.87, 117.91 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + QE TYR 102 OK 98 98 100 100 2.0-4.1 8579=100, 1.8/8580=86...(15) HG3 GLN 103 + QE TYR 102 OK 77 78 100 99 3.8-6.0 7762/2.2=70, ~7761=61...(10) Violated in 0 structures by 0.00 A. Peak 7752 from cnoeabs.peaks (1.83, 6.87, 117.91 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 73 + QE TYR 102 OK 94 95 100 99 2.4-5.1 2.9/4757=63, 2.9/4756=61...(11) HG3 GLU 73 + QE TYR 102 OK 94 94 100 99 2.0-4.4 2.9/4757=63, 2.9/4756=61...(11) HG2 GLU 75 - QE TYR 102 far 0 84 0 - 6.8-9.1 HB3 GLN 105 - QE TYR 102 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 7753 from cnoeabs.peaks (1.32, 6.87, 117.91 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + QE TYR 102 OK 96 96 100 100 2.0-3.9 2.9/4822=69, 2.9/4823=64...(19) HG3 LYS 46 + QE TYR 102 OK 96 96 100 100 2.5-5.0 2.9/4822=69, 2.9/4823=64...(19) QB ALA 43 - QE TYR 102 far 0 93 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 7754 from cnoeabs.peaks (1.26, 6.87, 117.91 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 80 + QE TYR 102 OK 94 94 100 100 4.0-5.3 7419/4762=72...(15) HG LEU 77 + QE TYR 102 OK 64 64 100 100 3.8-4.8 2.1/4762=89, 2.1/4761=88...(14) QG2 ILE 80 - QE TYR 102 far 0 95 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 7755 from cnoeabs.peaks (0.68, 6.87, 117.91 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 77 + QE TYR 102 OK 97 97 100 100 3.5-4.8 2.1/4762=93, 4747/2.2=91...(14) HG3 GLU 75 - QE TYR 102 far 0 80 0 - 8.1-10.2 QG1 VAL 66 - QE TYR 102 far 0 92 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 7756 from cnoeabs.peaks (0.57, 6.87, 117.91 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 77 + QE TYR 102 OK 97 97 100 100 3.4-4.1 4748/2.2=97, 2.1/4761=92...(21) QG1 VAL 50 - QE TYR 102 far 0 94 0 - 9.0-11.7 QD2 LEU 45 - QE TYR 102 far 0 76 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 7757 from cnoeabs.peaks (1.27, 7.22, 133.27 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + QD TYR 102 OK 100 100 100 100 2.7-3.9 7414/2.5=98...(21) QG2 ILE 80 + QD TYR 102 OK 100 100 100 100 5.2-6.1 ~7414=57, 3.2/7397=47...(18) Violated in 0 structures by 0.00 A. Peak 7758 from cnoeabs.peaks (3.74, 6.87, 117.91 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 73 + QE TYR 102 OK 97 97 100 100 2.8-4.2 7291=100, 3.0/4757=76...(9) HA2 GLY 104 - QE TYR 102 far 0 64 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 7759 from cnoeabs.peaks (3.12, 6.87, 117.91 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 76 + QE TYR 102 OK 97 97 100 100 2.1-4.5 1.8/4752=92, 7334=92...(9) HD3 ARG 81 - QE TYR 102 far 0 92 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 7760 from cnoeabs.peaks (4.58, 6.87, 117.91 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.95: HA ASP 47 + QE TYR 102 OK 90 97 100 93 2.8-6.2 7332/4750=68...(5) HA ASN 99 + QE TYR 102 OK 52 64 85 96 5.4-7.0 6182/4.4=53, 6180/4.4=51...(6) HA LEU 45 - QE TYR 102 far 0 93 0 - 8.0-10.1 Violated in 1 structures by 0.01 A. Peak 7761 from cnoeabs.peaks (7.22, 2.64, 33.36 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HG2 GLN 103 OK 100 100 100 100 2.9-4.2 7762/1.8=75, 4740=54...(13) QE PHE 96 - HG2 GLN 103 far 0 73 0 - 8.5-11.0 Violated in 13 structures by 0.05 A. Peak 7762 from cnoeabs.peaks (7.22, 2.52, 33.36 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HG3 GLN 103 OK 100 100 100 100 2.7-4.0 7761/1.8=76, 4735/3.5=53...(15) QE PHE 96 - HG3 GLN 103 far 0 73 0 - 8.6-10.1 Violated in 3 structures by 0.01 A. Peak 7766 from cnoeabs.peaks (8.07, 4.27, 54.96 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.94: H GLN 105 + HA GLN 103 OK 94 95 100 99 4.2-5.2 520/3.6=74, 7781/3.0=68...(9) Violated in 4 structures by 0.06 A. Peak 7771 from cnoeabs.peaks (3.86, 4.27, 54.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: HA3 GLY 104 + HA GLN 103 OK 98 99 100 99 4.5-4.5 7770/2.9=68, 3.6/7766=65...(5) HA LEU 77 - HA GLN 103 far 0 71 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7772 from cnoeabs.peaks (4.05, 4.27, 54.96 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.96: HA TYR 102 + HA GLN 103 OK 96 100 100 96 4.6-4.7 4691/4827=50, ~506=42...(8) Violated in 0 structures by 0.00 A. Peak 7773 from cnoeabs.peaks (4.54, 2.37, 28.58 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.88: HA ASN 99 + HB2 GLN 103 OK 88 93 100 95 3.7-5.4 1738/1286=55...(7) HA ASN 79 - HG2 PRO 70 far 0 74 0 - 7.0-9.9 Violated in 6 structures by 0.21 A. Peak 7774 from cnoeabs.peaks (4.54, 2.64, 33.36 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.84: HA ASN 99 + HG2 GLN 103 OK 84 85 100 100 2.1-4.8 7775/1.8=78, 7773/3.0=75...(9) Violated in 1 structures by 0.00 A. Peak 7775 from cnoeabs.peaks (4.54, 2.52, 33.36 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.93: HA ASN 99 + HG3 GLN 103 OK 93 93 100 100 2.2-4.5 7774/1.8=79, 7773/3.0=76...(8) Violated in 0 structures by 0.00 A. Peak 7782 from cnoeabs.peaks (2.89, 2.08, 29.98 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 100 + HB2 GLN 105 OK 99 100 100 99 3.2-5.7 3.0/7696=78, ~7695=58...(10) HB2 ASN 106 + HB2 GLN 105 OK 93 95 100 99 3.6-5.8 3.9/525=66, 3.5/8674=57...(9) Violated in 13 structures by 0.04 A. Peak 7784 from cnoeabs.peaks (2.89, 1.82, 29.98 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 100 + HB3 GLN 105 OK 99 100 100 99 3.5-4.4 3.0/7695=85, ~7696=56...(10) HB2 ASN 106 + HB3 GLN 105 OK 94 99 100 95 3.6-5.3 3.9/526=67, 7805/7695=41...(7) Violated in 0 structures by 0.00 A. Peak 7785 from cnoeabs.peaks (2.86, 2.28, 33.51 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.61: HB2 ASN 99 + HG3 GLN 105 OK 48 76 100 64 3.8-5.9 1.8/8533=38, ~8533=28, ~8448=17 HB2 ASN 99 + HG2 GLN 105 OK 24 76 50 64 5.4-7.3 1.8/8533=37, ~8533=30, ~8448=18 HB3 ASN 12 - HG2 GLN 16 poor 16 28 55 - 4.0-7.4 HE2 LYS 119 - HG2 GLN 16 far 0 40 0 - 7.8-13.1 HB3 PHE 107 - HG2 GLN 105 far 0 83 0 - 8.4-10.2 HB3 PHE 107 - HG3 GLN 105 far 0 83 0 - 9.1-10.7 HE3 LYS 119 - HG2 GLN 16 far 0 40 0 - 9.5-13.8 Violated in 8 structures by 0.11 A. Peak 7787 from cnoeabs.peaks (1.87, 2.90, 37.18 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.94: HB3 LYS 109 + HB2 ASN 106 OK 94 99 95 99 3.5-5.9 2.9/7789=64...(12) Violated in 4 structures by 0.16 A. Peak 7788 from cnoeabs.peaks (1.76, 2.90, 37.18 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.95: HD2 LYS 109 + HB2 ASN 106 OK 79 99 80 99 2.0-7.1 3.0/7789=56, 3.9/7787=45...(14) HD3 LYS 109 + HB2 ASN 106 OK 77 98 80 99 2.7-6.2 3.0/7789=56, 3.9/7787=45...(14) HG2 GLN 42 - HB2 ASN 106 far 0 100 0 - 7.2-10.1 Violated in 4 structures by 0.27 A. Peak 7789 from cnoeabs.peaks (1.54, 2.90, 37.18 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 109 + HB2 ASN 106 OK 99 99 100 100 1.9-4.6 2.9/7787=62, 7800/3.5=50...(13) Violated in 2 structures by 0.01 A. Peak 7790 from cnoeabs.peaks (1.85, 2.72, 37.18 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.94: HB3 LYS 109 + HB3 ASN 106 OK 93 93 100 99 3.5-5.5 7794/686=56, 7787/1.8=56...(11) HB3 LYS 109 + HB3 ASN 108 OK 23 82 30 92 4.9-6.8 1325/4.6=58, ~7498=30...(7) Violated in 12 structures by 0.04 A. Peak 7791 from cnoeabs.peaks (1.77, 2.72, 37.18 ppm; 4.23 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 109 + HB3 ASN 106 OK 99 100 100 99 3.1-5.7 7845=47, ~7789=41...(13) HD2 LYS 109 + HB3 ASN 106 OK 89 100 90 99 2.5-5.9 7845=42, ~7789=41...(13) HD3 LYS 109 - HB3 ASN 108 far 14 92 15 - 3.4-8.1 HD2 LYS 109 - HB3 ASN 108 far 14 92 15 - 3.7-7.9 HG2 GLN 42 - HB3 ASN 106 far 0 99 0 - 7.6-10.1 HG2 GLN 42 - HB3 ASN 108 far 0 90 0 - 8.7-12.0 Violated in 4 structures by 0.05 A. Peak 7792 from cnoeabs.peaks (1.53, 2.72, 37.18 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.92: HG3 LYS 109 + HB3 ASN 106 OK 80 81 100 100 2.3-5.9 7789/1.8=71, 2.9/7790=53...(15) HG3 LYS 109 + HB3 ASN 108 OK 58 69 90 94 3.8-6.4 1327/4.6=48, ~7498=42...(7) Violated in 2 structures by 0.01 A. Peak 7803 from cnoeabs.peaks (3.11, 2.90, 37.18 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 100 + HB2 ASN 106 OK 99 100 100 99 3.6-5.0 7804/1.8=80, 3.0/7805=49...(9) HB2 PHE 107 + HB2 ASN 106 OK 52 100 70 74 5.9-7.0 1311/4.5=62, 7786/3.9=23 Violated in 0 structures by 0.00 A. Peak 7804 from cnoeabs.peaks (3.11, 2.72, 37.18 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: HB3 ASP 100 + HB3 ASN 106 OK 97 100 100 97 2.5-4.8 7803/1.8=52, 3.0/7806=43...(8) HB2 PHE 107 - HB3 ASN 108 poor 18 92 20 - 5.8-7.5 HB2 PHE 107 - HB3 ASN 106 far 10 100 10 - 6.1-7.1 HB3 ASP 100 - HB3 ASN 108 far 0 92 0 - 7.5-10.0 Violated in 2 structures by 0.01 A. Peak 7805 from cnoeabs.peaks (4.36, 2.90, 37.18 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.96: HA ASP 100 + HB2 ASN 106 OK 94 95 100 99 3.5-5.0 7690/3.9=61, 7806/1.8=51...(11) HA GLN 105 + HB2 ASN 106 OK 35 92 40 96 4.7-6.3 5850/3.9=67, 7809/4.5=39...(6) Violated in 14 structures by 0.04 A. Peak 7806 from cnoeabs.peaks (4.37, 2.72, 37.18 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.97: HA ASP 100 + HB3 ASN 106 OK 91 93 100 98 3.4-4.6 3.0/7804=50, 7690/3.9=49...(11) HA GLN 105 + HB3 ASN 106 OK 69 93 85 87 4.8-6.4 5850/3.9=55, 7809/4.5=31...(8) HA ASP 100 - HB3 ASN 108 far 0 82 0 - 8.3-10.7 HA GLN 105 - HB3 ASN 108 far 0 82 0 - 9.0-11.1 Violated in 3 structures by 0.02 A. Peak 7808 from cnoeabs.peaks (7.47, 2.90, 37.18 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H LYS 109 + HB2 ASN 106 OK 99 99 100 99 2.9-5.1 1325/7787=68...(9) H GLY 104 - HB2 ASN 106 far 0 100 0 - 6.8-8.2 Violated in 3 structures by 0.04 A. Peak 7810 from cnoeabs.peaks (0.13, 4.01, 61.43 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HA PHE 107 OK 99 99 100 100 3.9-4.6 7880=97, 2.1/7811=92...(11) QD2 LEU 51 - HA PHE 107 far 0 63 0 - 7.0-8.8 QD2 LEU 84 - HA PHE 107 far 0 99 0 - 7.7-8.8 Violated in 1 structures by 0.00 A. Peak 7811 from cnoeabs.peaks (0.01, 4.01, 61.43 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HA PHE 107 OK 100 100 100 100 1.9-3.1 7868=74, 2.1/6194=58...(13) Violated in 0 structures by 0.00 A. Peak 7812 from cnoeabs.peaks (1.97, 6.75, 127.53 ppm; 5.22 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 41 + HZ PHE 107 OK 96 96 100 100 2.0-4.4 6759=94, 1.8/6763=93...(34) HG LEU 114 + HZ PHE 107 OK 93 98 100 95 4.6-5.7 7232/4781=61...(13) HG LEU 45 + HZ PHE 107 OK 90 100 90 100 4.0-7.1 2.1/4780=97, ~4797=76...(20) HB2 LYS 46 - HZ PHE 107 far 0 69 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 7813 from cnoeabs.peaks (1.84, 6.75, 127.53 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: HG LEU 41 + HZ PHE 107 OK 98 98 100 100 2.0-4.4 6764=98, 2.1/6768=97...(22) HB3 LYS 109 - HZ PHE 107 far 0 72 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7814 from cnoeabs.peaks (1.64, 6.75, 127.53 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.98: HB3 GLN 42 + HZ PHE 107 OK 90 100 90 100 3.8-6.9 3.0/4770=83...(23) HB3 LEU 41 + HZ PHE 107 OK 85 85 100 100 1.8-4.6 3.0/4774=90, 1.8/6759=87...(28) HG LEU 51 - HZ PHE 107 far 0 99 0 - 7.5-9.4 HG LEU 101 - HZ PHE 107 far 0 83 0 - 8.3-9.3 HG LEU 27 - HZ PHE 107 far 0 92 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 7815 from cnoeabs.peaks (0.89, 6.75, 127.53 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 41 + HZ PHE 107 OK 99 99 100 100 2.0-3.9 6768=99, 2.1/4774=90...(27) HB2 GLN 42 + HZ PHE 107 OK 54 72 75 100 3.6-6.3 3.0/4770=70, 4.0/4769=54...(22) Violated in 0 structures by 0.00 A. Peak 7816 from cnoeabs.peaks (0.64, 6.75, 127.53 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HZ PHE 107 OK 100 100 100 100 2.4-4.2 4797/2.2=96...(18) QD1 LEU 21 + HZ PHE 107 OK 62 96 75 86 5.0-6.6 6754/6768=30...(10) QD1 LEU 51 - HZ PHE 107 far 0 77 0 - 7.1-8.3 QG2 VAL 26 - HZ PHE 107 far 0 83 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 7817 from cnoeabs.peaks (2.23, 6.99, 129.94 ppm; 4.75 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLU 38 + QE PHE 107 OK 97 97 100 100 2.0-4.6 4.0/4782=66, 3.0/6725=63...(23) HG3 GLU 38 + QE PHE 107 OK 96 96 100 100 2.4-4.3 4.0/4782=66, 3.0/6725=63...(22) HG2 PRO 37 + QE PHE 107 OK 30 62 80 60 5.0-6.4 2.3/4789=29...(4) HB3 PRO 37 - QE PHE 107 far 0 91 0 - 6.6-7.9 HG3 GLU 15 - QE PHE 107 far 0 80 0 - 7.6-9.0 HB3 LEU 117 - QE PHE 107 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7818 from cnoeabs.peaks (1.97, 6.99, 129.94 ppm; 5.13 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 45 + QE PHE 107 OK 100 100 100 100 3.9-5.9 2.1/4797=99, ~4780=71...(22) HB2 LEU 41 + QE PHE 107 OK 97 97 100 100 2.4-5.0 6760=96, 1.8/6762=86...(39) HG LEU 114 + QE PHE 107 OK 96 99 100 98 4.7-5.7 7232/4798=72, ~8433=40...(14) HB2 LYS 46 - QE PHE 107 far 7 70 10 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 7819 from cnoeabs.peaks (1.64, 6.99, 129.94 ppm; 5.19 A): 4 out of 6 assignments used, quality = 1.00: HB3 GLN 42 + QE PHE 107 OK 100 100 100 100 2.4-5.0 3.0/4784=92, 1.8/6773=86...(36) HB3 LEU 41 + QE PHE 107 OK 86 86 100 100 2.2-5.4 6762=87, 3.1/6767=85...(35) HG LEU 101 + QE PHE 107 OK 80 84 95 100 5.9-6.8 2.1/4794=100, ~4807=78...(19) HG LEU 51 + QE PHE 107 OK 28 100 35 81 6.0-7.7 3094/4797=28...(8) HG LEU 27 - QE PHE 107 far 0 93 0 - 8.5-10.6 HB ILE 34 - QE PHE 107 far 0 98 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7820 from cnoeabs.peaks (0.98, 6.99, 129.94 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 101 + QE PHE 107 OK 100 100 100 100 3.0-3.9 4807/2.2=90...(25) QG1 VAL 18 - QE PHE 107 far 0 100 0 - 6.6-8.2 HB3 LEU 27 - QE PHE 107 far 0 70 0 - 9.4-11.9 QG2 THR 95 - QE PHE 107 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7821 from cnoeabs.peaks (0.90, 6.99, 129.94 ppm; 4.44 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 41 + QE PHE 107 OK 93 93 100 100 2.5-4.5 6767=93, 2.1/8413=79...(32) HB2 GLN 42 + QE PHE 107 OK 93 93 100 100 2.8-5.0 3.0/4784=78, 6773=69...(30) QD1 LEU 41 + QE PHE 107 OK 59 59 100 100 2.1-5.0 2.1/6767=83, 8413=60...(37) QG2 VAL 115 + QE PHE 107 OK 25 80 45 69 5.7-6.4 7978/7888=30...(10) QD2 LEU 27 - QE PHE 107 far 0 82 0 - 6.4-7.6 QD1 LEU 27 - QE PHE 107 far 0 75 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 7822 from cnoeabs.peaks (0.74, 6.99, 129.94 ppm; 4.44 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 111 + QE PHE 107 OK 99 99 100 100 2.0-4.3 2.1/7890=86, ~4809=59...(35) HG LEU 111 + QE PHE 107 OK 95 95 100 100 3.5-4.5 2.1/7890=86, ~4809=58...(30) QD1 LEU 114 + QE PHE 107 OK 88 91 100 96 3.0-4.0 7875/7856=63...(18) QD1 LEU 84 - QE PHE 107 far 0 98 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 7823 from cnoeabs.peaks (0.63, 6.99, 129.94 ppm; 4.72 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 45 + QE PHE 107 OK 96 96 100 100 1.9-3.6 6849=97, 4780/2.2=92...(23) QD1 LEU 51 + QE PHE 107 OK 62 95 75 87 5.5-6.8 7876/7856=38...(10) QD1 LEU 21 + QE PHE 107 OK 41 82 65 76 5.4-6.8 7816/2.2=26...(9) QG2 VAL 26 - QE PHE 107 far 0 98 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 7824 from cnoeabs.peaks (0.13, 6.99, 129.94 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QE PHE 107 OK 98 98 100 100 2.2-2.9 7856=98, 4811/2.2=91...(26) QD2 LEU 51 + QE PHE 107 OK 43 62 90 77 5.1-6.6 2.1/7823=23...(15) QD2 LEU 84 - QE PHE 107 far 0 98 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 7825 from cnoeabs.peaks (3.21, 6.99, 129.94 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 42 + QE PHE 107 OK 99 99 100 100 2.0-3.4 6771=99, 4770/2.2=86...(34) HB3 TRP 20 - QE PHE 107 far 0 88 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 7826 from cnoeabs.peaks (3.77, 6.99, 129.94 ppm; 5.20 A): 2 out of 2 assignments used, quality = 0.96: HA GLU 38 + QE PHE 107 OK 95 95 100 100 2.2-3.2 6721=96, 6722/2.2=79...(28) HB3 SER 13 + QE PHE 107 OK 24 99 35 68 5.6-8.3 6291/7890=39...(5) Violated in 0 structures by 0.00 A. Peak 7827 from cnoeabs.peaks (0.97, 7.19, 131.83 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 101 + QD PHE 107 OK 92 92 100 100 2.5-3.3 4794/2.2=99, 8152=93...(28) QG1 VAL 18 - QD PHE 107 far 0 93 0 - 8.3-9.9 QG2 THR 95 - QD PHE 107 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7828 from cnoeabs.peaks (0.90, 7.19, 131.83 ppm; 5.42 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 41 + QD PHE 107 OK 97 97 100 100 4.1-6.1 6767/2.2=96...(17) HB2 GLN 42 + QD PHE 107 OK 84 84 100 100 2.7-5.0 3.0/4813=88, 6774=84...(26) QG2 VAL 115 - QD PHE 107 poor 16 67 40 62 6.5-7.4 7978/4806=43...(4) QD2 LEU 27 - QD PHE 107 far 0 69 0 - 8.1-9.2 QD1 LEU 27 - QD PHE 107 far 0 62 0 - 8.5-9.9 HG13 ILE 80 - QD PHE 107 far 0 59 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 7829 from cnoeabs.peaks (0.14, 7.19, 131.83 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QD PHE 107 OK 98 98 100 100 2.9-3.7 2.1/4812=100...(22) QD2 LEU 51 + QD PHE 107 OK 50 93 65 82 5.9-7.5 6930/8152=26...(10) QD2 LEU 84 - QD PHE 107 far 0 98 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 7833 from cnoeabs.peaks (6.95, 1.55, 24.99 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.99: HD22 ASN 106 + HG3 LYS 109 OK 97 97 100 100 2.8-5.7 7800=97, 1.7/7796=81...(11) HD22 ASN 108 + HG3 LYS 109 OK 73 76 100 97 2.1-6.4 7832/1.8=62, ~7831=52...(10) H LEU 101 - HG3 LYS 109 far 8 83 10 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 7834 from cnoeabs.peaks (6.94, 1.76, 28.93 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.82: HD22 ASN 106 + HD2 LYS 109 OK 65 100 65 100 4.3-6.6 7800/3.0=61, 7799=59...(13) HD22 ASN 106 + HD3 LYS 109 OK 50 100 50 100 2.9-7.0 7800/3.0=61, 7799/1.8=52...(13) Violated in 6 structures by 0.12 A. Peak 7835 from cnoeabs.peaks (7.81, 1.76, 28.93 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: HD21 ASN 106 + HD2 LYS 109 OK 100 100 100 100 2.8-5.9 7796/3.0=53, 1.7/7799=49...(16) HD21 ASN 106 + HD3 LYS 109 OK 95 100 95 100 3.1-6.0 7796/3.0=53, 7794/3.9=48...(16) HD21 ASN 99 - HD2 LYS 109 far 0 89 0 - 8.3-12.9 HD21 ASN 99 - HD3 LYS 109 far 0 88 0 - 8.7-13.6 Violated in 3 structures by 0.05 A. Peak 7836 from cnoeabs.peaks (9.20, 1.76, 28.93 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: H ASP 97 + HD2 LYS 109 OK 96 100 100 96 2.7-6.1 8384/3.0=37, 8384/3.0=37...(9) H ASP 97 + HD3 LYS 109 OK 91 100 95 96 2.7-6.5 8384/3.0=37, 8384/3.0=37...(9) H ALA 98 - HD2 LYS 109 far 0 100 0 - 7.1-10.7 H ALA 98 - HD3 LYS 109 far 0 100 0 - 7.1-11.1 Violated in 2 structures by 0.03 A. Peak 7837 from cnoeabs.peaks (8.42, 4.05, 58.55 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.30: H GLN 16 + HA GLN 16 OK 30 30 100 100 2.8-2.9 3.0=100 H THR 95 - HA LYS 109 far 0 68 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 7839 from cnoeabs.peaks (2.90, 1.94, 32.56 ppm; 4.06 A): 3 out of 3 assignments used, quality = 0.96: HB2 ASN 106 + HB2 LYS 109 OK 79 100 80 99 4.6-7.1 7787/1.8=67, 7789/2.9=55...(10) HB3 PHE 96 + HB2 LYS 109 OK 67 68 100 98 1.9-2.4 1.8/7846=61, 3.0/8453=44...(12) HB2 ASP 100 + HB2 LYS 109 OK 49 97 80 63 4.4-5.8 6743/8450=31...(7) Violated in 0 structures by 0.00 A. Peak 7840 from cnoeabs.peaks (2.91, 1.86, 32.56 ppm; 4.06 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + HB3 LYS 109 OK 90 96 95 100 3.5-5.9 7787=75, 7789/2.9=53...(12) HB3 PHE 96 + HB3 LYS 109 OK 89 90 100 98 2.0-3.1 1.8/7847=51, ~7846=46...(11) HB2 ASP 100 + HB3 LYS 109 OK 59 83 100 71 2.8-4.2 6743/8449=27...(8) Violated in 0 structures by 0.00 A. Peak 7841 from cnoeabs.peaks (2.74, 1.86, 32.56 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.93: HB3 ASN 106 + HB3 LYS 109 OK 87 87 100 100 3.5-5.5 1.8/7787=91, 3.5/7794=65...(11) HB3 ASN 108 + HB3 LYS 109 OK 45 93 50 96 4.9-6.8 4.6/1325=70, ~7498=36...(7) HB3 ASN 99 - HB3 LYS 109 far 0 89 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 7842 from cnoeabs.peaks (2.90, 1.55, 24.99 ppm; 4.13 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + HG3 LYS 109 OK 100 100 100 100 1.9-4.6 7789=86, 7787/2.9=56...(13) HB3 PHE 96 + HG3 LYS 109 OK 66 68 100 97 3.9-5.0 ~7846=36, 7639/1.8=34...(14) HB2 ASP 100 + HG3 LYS 109 OK 49 97 85 59 2.6-5.8 7838/1327=17...(8) Violated in 0 structures by 0.00 A. Peak 7843 from cnoeabs.peaks (2.75, 1.55, 24.99 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.88: HB3 ASN 108 + HG3 LYS 109 OK 67 73 95 96 3.8-6.4 4.6/1327=63, ~7498=44...(7) HB3 ASN 106 + HG3 LYS 109 OK 63 63 100 100 2.3-5.9 1.8/7789=89, 3.5/7800=61...(15) HB3 ASN 99 - HG3 LYS 109 far 0 65 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 7844 from cnoeabs.peaks (2.91, 1.76, 28.93 ppm; 3.77 A): 6 out of 6 assignments used, quality = 1.00: HB3 PHE 96 + HD2 LYS 109 OK 78 90 90 96 3.5-5.4 7639/3.0=32, 3.0/8454=25...(18) HB2 ASN 106 + HD2 LYS 109 OK 75 96 80 98 2.0-7.1 7789/3.0=46, 7788=38...(14) HB2 ASN 106 + HD3 LYS 109 OK 75 95 80 98 2.7-6.2 7789/3.0=46, 7788=37...(14) HB3 PHE 96 + HD3 LYS 109 OK 69 90 80 96 3.0-5.6 7639/3.0=32, 1.8/7848=23...(18) HB2 ASP 100 + HD3 LYS 109 OK 24 82 60 48 3.2-6.2 7842/3.0=11, 7840/3.9=10...(7) HB2 ASP 100 + HD2 LYS 109 OK 22 83 55 48 2.7-6.5 7842/3.0=11, 7840/3.9=10...(7) Violated in 1 structures by 0.00 A. Peak 7845 from cnoeabs.peaks (2.73, 1.76, 28.93 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.99: HB3 ASN 106 + HD3 LYS 109 OK 93 94 100 99 3.1-5.7 7791=50, ~7789=43...(13) HB3 ASN 106 + HD2 LYS 109 OK 84 95 90 99 2.5-5.9 7791=45, ~7789=43...(13) HB3 ASN 108 - HD3 LYS 109 poor 20 98 20 - 3.4-8.1 HB3 ASN 108 - HD2 LYS 109 far 15 98 15 - 3.7-7.9 HB3 ASN 99 - HD2 LYS 109 far 0 96 0 - 7.2-12.0 HB3 ASN 99 - HD3 LYS 109 far 0 95 0 - 7.5-11.4 Violated in 4 structures by 0.03 A. Peak 7846 from cnoeabs.peaks (3.52, 1.94, 32.56 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 96 + HB2 LYS 109 OK 97 98 100 99 2.0-3.6 7847/1.8=68, 3.0/8453=57...(11) HA LEU 84 - HB2 LYS 109 far 0 73 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7847 from cnoeabs.peaks (3.53, 1.86, 32.56 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.90: HB2 PHE 96 + HB3 LYS 109 OK 90 90 100 100 2.1-2.8 7846/1.8=87, 3.0/8452=63...(10) Violated in 0 structures by 0.00 A. Peak 7848 from cnoeabs.peaks (3.51, 1.77, 28.93 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: HB2 PHE 96 + HD3 LYS 109 OK 100 100 100 100 2.1-5.8 7846/3.9=53, ~7639=45...(17) HB2 PHE 96 + HD2 LYS 109 OK 99 100 100 100 3.0-5.5 7846/3.9=53, ~7639=45...(17) Violated in 0 structures by 0.00 A. Peak 7849 from cnoeabs.peaks (7.26, 1.76, 28.93 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 96 + HD2 LYS 109 OK 90 97 95 99 4.6-6.8 ~7639=45, 2.4/7848=40...(13) QD PHE 96 + HD3 LYS 109 OK 81 96 85 98 3.9-6.9 ~7639=45, 2.4/7848=40...(14) QE PHE 96 - HD3 LYS 109 far 13 90 15 - 6.0-8.8 QE PHE 96 - HD2 LYS 109 far 0 90 0 - 6.8-8.7 Violated in 9 structures by 0.08 A. Peak 7851 from cnoeabs.peaks (7.10, 2.98, 64.26 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 96 + HA VAL 110 OK 87 87 100 100 3.6-4.5 2.2/4717=77, 7857/3.2=65...(13) QD PHE 83 - HA VAL 110 poor 19 90 50 43 5.4-7.4 7479/4973=22...(3) Violated in 0 structures by 0.00 A. Peak 7852 from cnoeabs.peaks (7.26, 2.98, 64.26 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HA VAL 110 OK 96 97 100 99 2.5-3.6 4818=55, 2.2/4717=45...(20) QE PHE 96 + HA VAL 110 OK 89 90 100 99 2.6-3.4 4717=49, 4727/3.2=39...(18) Violated in 0 structures by 0.00 A. Peak 7854 from cnoeabs.peaks (6.98, 1.39, 29.93 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + HB VAL 110 OK 99 99 100 100 3.0-3.6 4798/2.1=97, 4799/2.1=91...(15) H LEU 101 - HB VAL 110 far 5 97 5 - 6.1-7.1 HD22 ASN 108 - HB VAL 110 far 0 99 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 7855 from cnoeabs.peaks (7.19, 1.39, 29.93 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + HB VAL 110 OK 100 100 100 100 2.5-3.2 4812/2.1=90, 4811/2.1=89...(16) Violated in 0 structures by 0.00 A. Peak 7856 from cnoeabs.peaks (6.98, 0.14, 19.30 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + QG1 VAL 110 OK 99 99 100 100 2.2-2.9 4798=95, 2.2/7858=61...(26) H LEU 101 - QG1 VAL 110 far 5 97 5 - 4.8-6.1 HD22 ASN 108 - QG1 VAL 110 far 0 99 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7857 from cnoeabs.peaks (7.10, 0.14, 19.30 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.89: HZ PHE 96 + QG1 VAL 110 OK 87 87 100 100 2.6-3.4 8743/7873=50...(18) QD PHE 83 + QG1 VAL 110 OK 21 90 70 33 4.3-6.0 6942/7876=11...(4) QD PHE 40 - QG1 VAL 110 far 0 78 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 7858 from cnoeabs.peaks (7.20, 0.14, 19.30 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.95: QD PHE 107 + QG1 VAL 110 OK 95 95 100 100 2.9-3.7 4811=90, 2.2/7856=72...(21) QD TYR 102 - QG1 VAL 110 far 0 78 0 - 7.6-8.5 HE ARG 81 - QG1 VAL 110 far 0 85 0 - 8.0-14.0 QE PHE 40 - QG1 VAL 110 far 0 85 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 7859 from cnoeabs.peaks (6.97, 0.01, 19.30 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 101 + QG2 VAL 110 OK 100 100 100 100 3.1-4.0 7698=100, 3.0/7700=69...(15) QE PHE 107 + QG2 VAL 110 OK 96 96 100 100 3.4-4.0 4799=95, 7856/2.1=86...(20) HD22 ASN 108 - QG2 VAL 110 far 5 100 5 - 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 7860 from cnoeabs.peaks (7.09, 0.01, 19.30 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 96 + QG2 VAL 110 OK 95 95 100 100 2.4-4.2 2.2/4727=91, 4734=88...(18) QD PHE 83 - QG2 VAL 110 poor 19 81 60 40 5.1-7.0 7857/2.1=18...(4) QD PHE 40 - QG2 VAL 110 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 7861 from cnoeabs.peaks (7.20, 0.01, 19.30 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + QG2 VAL 110 OK 99 99 100 100 2.5-3.0 4812=99, 7858/2.1=78...(19) QD TYR 102 - QG2 VAL 110 far 0 65 0 - 7.0-7.5 HE ARG 81 - QG2 VAL 110 far 0 93 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 7862 from cnoeabs.peaks (7.27, 0.01, 19.30 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QG2 VAL 110 OK 99 99 100 100 2.6-3.2 4715=98, 2.2/4727=67...(22) QE PHE 96 + QG2 VAL 110 OK 81 81 100 100 2.4-3.2 2.2/4715=71, 4727=71...(25) Violated in 0 structures by 0.00 A. Peak 7863 from cnoeabs.peaks (7.46, 0.01, 19.30 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: H LYS 109 + QG2 VAL 110 OK 97 97 100 100 3.6-4.2 8451=96, 1512/1336=85...(9) H GLY 104 + QG2 VAL 110 OK 82 98 100 84 4.9-5.8 8568/7700=64...(5) Violated in 0 structures by 0.00 A. Peak 7865 from cnoeabs.peaks (7.58, 0.14, 19.30 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: H SER 113 + QG1 VAL 110 OK 99 99 100 100 4.3-4.8 1760/3.2=75...(12) H CYS 52 - QG1 VAL 110 far 0 93 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 7866 from cnoeabs.peaks (7.99, 0.14, 19.30 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.92: H LEU 114 + QG1 VAL 110 OK 92 92 100 100 3.6-4.7 1358/7875=70...(13) H THR 17 - QG1 VAL 110 far 0 99 0 - 8.5-9.2 Violated in 2 structures by 0.02 A. Peak 7867 from cnoeabs.peaks (4.49, 0.01, 19.30 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 101 + QG2 VAL 110 OK 99 99 100 100 2.0-3.0 7700=99, 4673/7709=72...(14) Violated in 0 structures by 0.00 A. Peak 7868 from cnoeabs.peaks (4.01, 0.01, 19.30 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 107 + QG2 VAL 110 OK 100 100 100 100 1.9-3.1 7811=100, 6194/2.1=70...(13) HA ARG 81 - QG2 VAL 110 far 0 92 0 - 7.3-8.7 HA ALA 14 - QG2 VAL 110 far 0 93 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7869 from cnoeabs.peaks (2.08, 0.01, 19.30 ppm; 5.07 A): 1 out of 6 assignments used, quality = 0.71: HB2 LEU 101 + QG2 VAL 110 OK 71 71 100 100 1.9-3.3 3.1/7709=91, 3.0/7700=87...(16) HB2 GLN 105 - QG2 VAL 110 far 0 100 0 - 6.8-8.2 HB2 LEU 114 - QG2 VAL 110 far 0 99 0 - 6.9-8.1 HB3 GLU 38 - QG2 VAL 110 far 0 92 0 - 7.3-9.6 HB3 ARG 81 - QG2 VAL 110 far 0 76 0 - 8.8-10.9 HG LEU 21 - QG2 VAL 110 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7870 from cnoeabs.peaks (2.89, 0.01, 19.30 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASP 100 + QG2 VAL 110 OK 98 100 100 98 2.9-4.5 6743=76, 1.8/8150=57...(8) HB2 ASN 106 + QG2 VAL 110 OK 73 99 90 82 4.3-6.5 7808/8451=46...(5) Violated in 0 structures by 0.00 A. Peak 7871 from cnoeabs.peaks (3.11, 0.01, 19.30 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 107 + QG2 VAL 110 OK 100 100 100 100 3.9-5.1 2.4/4812=90, 3.0/7811=83...(13) HB3 ASP 100 + QG2 VAL 110 OK 99 100 100 100 3.0-5.1 1.8/6743=75, 8150=71...(9) HD3 ARG 81 - QG2 VAL 110 far 0 89 0 - 8.5-12.3 HB3 CYS 76 - QG2 VAL 110 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 7872 from cnoeabs.peaks (0.99, 0.01, 19.30 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 101 + QG2 VAL 110 OK 100 100 100 100 1.9-3.0 7709=99, 7873/2.1=80...(22) QG2 THR 95 - QG2 VAL 110 far 0 96 0 - 6.2-7.5 QG1 VAL 18 - QG2 VAL 110 far 0 100 0 - 9.4-11.2 QD1 LEU 58 - QG2 VAL 110 far 0 92 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7873 from cnoeabs.peaks (0.99, 0.14, 19.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 101 + QG1 VAL 110 OK 99 99 100 100 2.0-3.2 7708=73, 7709/2.1=60...(28) QG2 THR 95 - QG1 VAL 110 far 0 89 0 - 6.3-7.5 QG1 VAL 18 - QG1 VAL 110 far 0 99 0 - 7.6-9.2 QD1 LEU 58 - QG1 VAL 110 far 0 97 0 - 8.1-10.2 HB3 LEU 27 - QG1 VAL 110 far 0 92 0 - 8.6-11.6 QD2 LEU 58 - QG1 VAL 110 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7874 from cnoeabs.peaks (0.85, 0.14, 19.30 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 114 + QG1 VAL 110 OK 100 100 100 100 2.0-3.1 2.1/7875=88, 2.1/7232=50...(16) HG13 ILE 80 - QG1 VAL 110 far 0 81 0 - 5.6-8.3 QD1 LEU 93 - QG1 VAL 110 far 0 85 0 - 6.6-8.3 QG1 VAL 115 - QG1 VAL 110 far 0 87 0 - 7.7-8.3 QD2 LEU 55 - QG1 VAL 110 far 0 100 0 - 8.4-10.1 HB2 ASN 118 - QG1 VAL 110 far 0 68 0 - 8.9-11.3 QD1 LEU 59 - QG1 VAL 110 far 0 99 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 7875 from cnoeabs.peaks (0.72, 0.14, 19.30 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 114 + QG1 VAL 110 OK 94 100 100 94 2.1-3.0 2.1/7874=45, 7947=36...(19) QD2 LEU 54 - QG1 VAL 110 far 0 89 0 - 4.8-5.8 HG LEU 111 - QG1 VAL 110 far 0 65 0 - 5.2-5.8 QD2 LEU 111 - QG1 VAL 110 far 0 98 0 - 5.3-5.7 QD1 LEU 84 - QG1 VAL 110 far 0 73 0 - 5.5-6.3 QD1 LEU 91 - QG1 VAL 110 far 0 83 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 7876 from cnoeabs.peaks (0.62, 0.14, 19.30 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 51 + QG1 VAL 110 OK 85 100 100 85 3.1-4.4 7707/7873=27...(12) QD1 LEU 45 + QG1 VAL 110 OK 61 71 100 86 1.8-3.6 4797/7856=39...(10) QG2 VAL 26 - QG1 VAL 110 far 0 100 0 - 7.4-8.6 QG1 VAL 26 - QG1 VAL 110 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7877 from cnoeabs.peaks (1.97, 0.14, 19.30 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 114 + QG1 VAL 110 OK 99 99 100 100 2.4-3.5 2.1/7875=85, 2.1/7874=67...(15) HG LEU 45 + QG1 VAL 110 OK 80 100 100 80 4.0-5.2 2.1/7876=32, 6841=31...(9) HB2 LEU 41 + QG1 VAL 110 OK 74 97 95 80 3.8-5.9 6760/4798=35...(9) HB2 LYS 46 - QG1 VAL 110 far 0 71 0 - 6.3-8.5 HB3 GLN 103 - QG1 VAL 110 far 0 97 0 - 9.0-11.2 HB2 GLU 94 - QG1 VAL 110 far 0 71 0 - 9.0-10.4 HB2 LEU 55 - QG1 VAL 110 far 0 63 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 7878 from cnoeabs.peaks (2.09, 0.14, 19.30 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 114 + QG1 VAL 110 OK 98 99 100 100 4.4-5.7 3.1/7875=87, 3.1/7874=74...(9) HB2 LEU 101 + QG1 VAL 110 OK 97 97 100 100 2.9-4.9 3.1/7873=86, 7732/2.1=64...(19) HB3 GLU 38 - QG1 VAL 110 far 0 57 0 - 6.4-8.7 HG LEU 21 - QG1 VAL 110 far 0 99 0 - 7.1-8.2 HB2 GLN 105 - QG1 VAL 110 far 0 95 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 7879 from cnoeabs.peaks (3.62, 0.14, 19.30 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 111 + QG1 VAL 110 OK 99 99 100 100 3.1-3.5 7916=99, 2.9/5878=67...(21) HA LEU 41 - QG1 VAL 110 far 9 63 15 - 5.6-7.0 HA LYS 46 - QG1 VAL 110 far 8 78 10 - 5.3-6.5 HA ILE 80 - QG1 VAL 110 far 0 81 0 - 6.2-7.1 HA2 GLY 39 - QG1 VAL 110 far 0 97 0 - 7.0-8.9 HA VAL 115 - QG1 VAL 110 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 7880 from cnoeabs.peaks (4.00, 0.14, 19.30 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 107 + QG1 VAL 110 OK 98 98 100 100 3.9-4.6 7810=94, 7811/2.1=90...(11) HA ALA 14 - QG1 VAL 110 far 0 73 0 - 6.6-7.3 HA ARG 81 - QG1 VAL 110 far 0 100 0 - 8.0-9.4 HA LEU 117 - QG1 VAL 110 far 0 97 0 - 8.6-9.9 Violated in 1 structures by 0.01 A. Peak 7881 from cnoeabs.peaks (4.14, 0.14, 19.30 ppm; 4.90 A): 3 out of 5 assignments used, quality = 1.00: HA ASN 108 + QG1 VAL 110 OK 95 100 100 95 6.0-6.4 6197/1335=56...(7) HB2 SER 113 + QG1 VAL 110 OK 92 92 100 100 3.4-4.3 6214/3.2=64, 4.0/7865=56...(15) HA ALA 98 + QG1 VAL 110 OK 31 100 35 87 6.1-7.4 1729/7699=34...(10) HA PHE 83 - QG1 VAL 110 far 0 97 0 - 8.3-9.7 HA PRO 37 - QG1 VAL 110 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7882 from cnoeabs.peaks (4.48, 0.14, 19.30 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.95: HA LEU 101 + QG1 VAL 110 OK 95 95 100 100 3.5-4.9 7867/2.1=93...(12) Violated in 0 structures by 0.00 A. Peak 7883 from cnoeabs.peaks (3.52, 2.98, 64.26 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 96 + HA VAL 110 OK 100 100 100 100 4.0-5.4 7638/3.2=64, 2.4/4818=55...(11) HB2 PHE 83 - HA VAL 110 far 0 100 0 - 7.6-10.6 HA LEU 84 - HA VAL 110 far 0 90 0 - 7.7-8.7 Violated in 1 structures by 0.02 A. Peak 7885 from cnoeabs.peaks (6.78, 1.39, 40.93 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.99: H VAL 110 + HB2 LEU 111 OK 94 95 100 100 4.8-5.4 7884/1.8=86...(7) HZ PHE 107 + HB2 LEU 111 OK 78 78 100 100 5.4-5.8 2.2/7886=71, ~7888=60...(16) HE21 GLN 42 - HB2 LEU 111 far 0 96 0 - 9.7-13.3 Violated in 2 structures by 0.00 A. Peak 7886 from cnoeabs.peaks (6.98, 1.39, 40.93 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + HB2 LEU 111 OK 100 100 100 100 4.0-4.8 7890/3.1=86, 7888/1.8=84...(23) HD22 ASN 108 - HB2 LEU 111 far 10 96 10 - 5.9-8.9 HD22 ASN 12 - HB2 LEU 111 far 0 63 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 7887 from cnoeabs.peaks (6.78, 1.21, 40.93 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.99: H VAL 110 + HB3 LEU 111 OK 94 95 100 100 4.5-4.7 7884=94, 1513/1340=78...(9) HZ PHE 107 + HB3 LEU 111 OK 78 78 100 100 3.9-4.4 2.2/7888=74, 3.8/4806=68...(20) HD22 ASN 99 - HB2 LEU 77 far 5 47 10 - 5.9-10.3 QE TYR 67 - HB2 LEU 77 far 0 49 0 - 6.4-8.4 HE21 GLN 42 - HB3 LEU 111 far 0 96 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 7888 from cnoeabs.peaks (6.99, 1.21, 40.93 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 107 + HB3 LEU 111 OK 99 99 100 100 2.5-3.4 2.2/4806=90, 4793=74...(26) HD22 ASN 108 - HB3 LEU 111 far 0 78 0 - 6.8-8.5 H LEU 101 - HB2 LEU 77 far 0 32 0 - 6.9-9.8 H LEU 101 - HB3 LEU 111 far 0 71 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7889 from cnoeabs.peaks (7.19, 0.80, 24.39 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 107 + QD1 LEU 111 OK 100 100 100 100 2.7-3.8 4809=90, 2.2/7890=76...(26) QE PHE 40 - QD1 LEU 111 far 0 60 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 7890 from cnoeabs.peaks (6.98, 0.80, 24.39 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 107 + QD1 LEU 111 OK 99 99 100 100 1.9-2.0 2.2/4809=67, 7893/2.1=42...(31) HD22 ASN 12 - QD1 LEU 111 far 0 76 0 - 6.0-10.3 HD22 ASN 108 - QD1 LEU 111 far 0 99 0 - 7.9-9.5 H LEU 101 - QD1 LEU 111 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 7891 from cnoeabs.peaks (6.76, 0.80, 24.39 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 107 + QD1 LEU 111 OK 98 98 100 100 2.0-3.5 2.2/7890=85...(22) H VAL 110 + QD1 LEU 111 OK 66 68 100 97 5.3-5.8 4.7/1342=49, 7884/3.1=42...(9) HE21 GLN 42 - QD1 LEU 111 far 0 100 0 - 6.5-9.9 Violated in 0 structures by 0.00 A. Peak 7892 from cnoeabs.peaks (7.20, 0.73, 24.77 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 107 + QD2 LEU 111 OK 99 99 100 100 2.6-5.0 4809/2.1=85, 4806/3.1=64...(22) QD PHE 107 + HG LEU 111 OK 58 72 80 100 5.1-5.9 4809/2.1=85, 4806/3.0=66...(18) QE PHE 40 - QD2 LEU 111 far 0 73 0 - 8.8-10.2 HE ARG 81 - QD2 LEU 93 far 0 67 0 - 9.3-15.0 Violated in 1 structures by 0.01 A. Peak 7893 from cnoeabs.peaks (6.98, 0.73, 24.77 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 107 + QD2 LEU 111 OK 100 100 100 100 2.0-4.3 7890/2.1=64, ~4809=40...(34) QE PHE 107 + HG LEU 111 OK 76 76 100 100 3.5-4.5 7890/2.1=63, ~4809=39...(29) HD22 ASN 12 - QD2 LEU 111 poor 13 63 20 - 4.6-8.7 HD22 ASN 108 - QD2 LEU 111 far 0 96 0 - 6.3-8.6 HD22 ASN 12 - HG LEU 111 far 0 40 0 - 7.7-11.8 HD22 ASN 108 - HG LEU 111 far 0 68 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 7894 from cnoeabs.peaks (6.76, 0.73, 24.77 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.99: HZ PHE 107 + QD2 LEU 111 OK 98 98 100 100 3.8-5.6 ~7890=49, 2.2/7893=46...(23) HZ PHE 107 + HG LEU 111 OK 71 72 100 100 4.4-5.5 ~7890=48, 7891/2.1=38...(23) H VAL 110 - QD2 LEU 111 far 0 68 0 - 5.9-6.2 H VAL 110 - HG LEU 111 far 0 44 0 - 6.8-7.3 HE21 GLN 42 - QD2 LEU 111 far 0 100 0 - 8.3-11.1 H VAL 110 - QD2 LEU 93 far 0 45 0 - 9.8-12.0 Violated in 3 structures by 0.01 A. Peak 7895 from cnoeabs.peaks (8.85, 0.80, 24.39 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: H ALA 14 + QD1 LEU 111 OK 99 99 100 100 2.6-4.4 2.9/7911=82, 3.0/7902=81...(17) H ASN 108 - QD1 LEU 111 far 5 95 5 - 5.6-6.9 Violated in 1 structures by 0.00 A. Peak 7896 from cnoeabs.peaks (8.84, 0.73, 24.77 ppm; 4.27 A): 3 out of 4 assignments used, quality = 1.00: H ALA 14 + QD2 LEU 111 OK 99 99 100 100 2.1-3.6 7895/2.1=58, ~7911=47...(22) H ALA 14 + HG LEU 111 OK 73 73 100 100 3.7-5.0 7895/2.1=57, ~7911=46...(21) H ASN 108 + QD2 LEU 111 OK 38 100 40 94 5.4-6.7 ~7903=43, 3.0/7907=36...(9) H ASN 108 - HG LEU 111 far 0 76 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 7897 from cnoeabs.peaks (6.77, 3.61, 57.62 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.98: HZ PHE 107 + HA LEU 111 OK 89 89 100 100 3.6-4.4 4781/7916=60, ~7888=51...(15) H VAL 110 + HA LEU 111 OK 87 87 100 100 5.1-5.4 1513/2.9=82, 4.0/7916=71...(8) HH2 TRP 20 - HA LEU 111 far 0 78 0 - 8.2-9.7 HE21 GLN 42 - HA LEU 111 far 0 99 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 7898 from cnoeabs.peaks (8.00, 0.80, 24.39 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.99: H THR 17 + QD1 LEU 111 OK 98 100 100 98 4.3-5.3 821/8166=60, 820/8160=59...(7) H LEU 114 + QD1 LEU 111 OK 56 71 95 83 4.5-6.1 6219/5019=28...(9) H THR 116 - QD1 LEU 111 far 0 81 0 - 6.6-7.9 H THR 19 - QD1 LEU 111 far 0 81 0 - 7.0-8.3 Violated in 11 structures by 0.10 A. Peak 7899 from cnoeabs.peaks (3.87, 1.39, 40.93 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.99: HB2 SER 13 + HB2 LEU 111 OK 93 100 95 98 3.8-6.4 7901/3.1=70, ~6290=52...(8) HB3 SER 112 + HB2 LEU 111 OK 69 87 100 79 3.9-5.6 3.9/5881=66...(5) HB2 SER 112 + HB2 LEU 111 OK 65 83 100 78 4.1-5.4 3.9/5881=66...(5) Violated in 0 structures by 0.00 A. Peak 7900 from cnoeabs.peaks (3.76, 0.80, 24.39 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 38 + QD1 LEU 111 OK 99 100 100 99 2.7-4.5 6707/7911=55...(17) HB3 SER 13 + QD1 LEU 111 OK 89 100 90 99 2.9-5.9 1.8/7901=69, 6290/2.1=69...(9) Violated in 0 structures by 0.00 A. Peak 7901 from cnoeabs.peaks (3.87, 0.80, 24.39 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.98: HB2 SER 13 + QD1 LEU 111 OK 98 100 100 98 3.4-4.5 6292=54, ~6290=53...(9) HA GLU 15 - QD1 LEU 111 far 0 76 0 - 5.9-6.9 HB3 SER 112 - QD1 LEU 111 far 0 87 0 - 6.1-7.3 HB2 SER 112 - QD1 LEU 111 far 0 83 0 - 6.3-7.2 HA3 GLY 104 - QD1 LEU 111 far 0 89 0 - 9.2-10.5 Violated in 9 structures by 0.07 A. Peak 7902 from cnoeabs.peaks (4.03, 0.80, 24.39 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 14 + QD1 LEU 111 OK 98 99 100 99 2.0-2.9 2.1/7911=66, 3.0/7895=37...(20) HA PHE 107 - QD1 LEU 111 far 0 81 0 - 5.6-6.1 HD3 PRO 37 - QD1 LEU 111 far 0 90 0 - 6.6-8.0 HA LYS 109 - QD1 LEU 111 far 0 71 0 - 7.2-7.6 HA GLN 16 - QD1 LEU 111 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 7903 from cnoeabs.peaks (4.14, 0.80, 24.39 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.44: HA ASN 108 + QD1 LEU 111 OK 44 100 45 97 4.0-5.6 6199/3.1=61, 6201/3.1=59...(10) HA PRO 37 - QD1 LEU 111 far 0 100 0 - 6.1-6.9 HB2 SER 113 - QD1 LEU 111 far 0 97 0 - 6.1-7.5 Violated in 20 structures by 1.48 A. Peak 7904 from cnoeabs.peaks (3.75, 0.73, 24.77 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: HB3 SER 13 + QD2 LEU 111 OK 95 98 100 97 1.9-4.5 6290/2.1=66, ~7901=44...(11) HA GLU 38 + QD2 LEU 111 OK 92 100 95 97 3.2-6.0 7900/2.1=36, 6709=31...(16) HA CYS 87 + QD2 LEU 93 OK 69 77 90 99 3.2-7.2 7535=44, 7518/4.7=29...(25) HB3 SER 13 + HG LEU 111 OK 68 72 100 95 2.7-4.9 6290=48, ~7901=43...(11) HA GLU 38 - HG LEU 111 far 0 75 0 - 5.7-7.4 HB3 SER 90 - QD2 LEU 93 far 0 53 0 - 6.4-9.7 HA LEU 54 - QD2 LEU 93 far 0 74 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 7905 from cnoeabs.peaks (3.87, 0.73, 24.77 ppm; 4.05 A): 3 out of 12 assignments used, quality = 0.99: HB2 SER 13 + QD2 LEU 111 OK 96 100 100 96 1.9-4.5 7901/2.1=67, ~6290=49...(10) HB2 SER 13 + HG LEU 111 OK 72 76 100 95 2.0-4.2 7901/2.1=67, 1.8/6290=41...(9) HB THR 95 + QD2 LEU 93 OK 22 62 45 79 5.2-9.2 ~7601=39, ~7600=29...(7) HB3 SER 112 - QD2 LEU 111 far 9 87 10 - 4.5-7.0 HB2 SER 112 - QD2 LEU 111 far 8 83 10 - 4.3-6.7 HB3 SER 112 - HG LEU 111 far 0 59 0 - 5.7-7.2 HB2 SER 112 - HG LEU 111 far 0 56 0 - 5.7-6.9 HA GLU 15 - QD2 LEU 111 far 0 76 0 - 6.1-7.4 HB3 SER 112 - QD2 LEU 93 far 0 61 0 - 7.2-9.2 HB2 SER 112 - QD2 LEU 93 far 0 57 0 - 7.4-9.5 HA GLU 15 - HG LEU 111 far 0 50 0 - 7.9-9.2 HA3 GLY 104 - QD2 LEU 111 far 0 89 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 7906 from cnoeabs.peaks (4.04, 0.73, 24.77 ppm; 3.53 A): 3 out of 13 assignments used, quality = 0.97: HA ALA 14 + QD2 LEU 111 OK 88 90 100 97 2.4-4.0 ~7911=40, 6298/2.1=34...(23) HA ALA 14 + HG LEU 111 OK 61 63 100 97 3.1-4.5 ~7911=39, 6298=37...(21) HA SER 112 + HG LEU 111 OK 40 54 80 93 4.2-5.2 ~570=25, ~568=20...(19) HA SER 112 - QD2 LEU 111 poor 19 81 25 93 3.1-5.4 ~570=25, 3.0/5885=24...(18) HD3 PRO 37 - QD2 LEU 111 far 0 99 0 - 6.0-8.7 HA LEU 55 - QD2 LEU 93 far 0 59 0 - 6.3-10.1 HA LYS 109 - QD2 LEU 111 far 0 92 0 - 6.8-7.4 HA SER 112 - QD2 LEU 93 far 0 55 0 - 7.5-9.1 HA GLN 16 - QD2 LEU 111 far 0 100 0 - 7.6-9.2 HA LYS 109 - HG LEU 111 far 0 64 0 - 7.9-8.5 HA LYS 109 - QD2 LEU 93 far 0 66 0 - 8.8-10.5 HA GLN 16 - HG LEU 111 far 0 75 0 - 8.8-10.3 HD3 PRO 37 - HG LEU 111 far 0 74 0 - 9.1-10.8 Violated in 1 structures by 0.00 A. Peak 7907 from cnoeabs.peaks (4.15, 0.73, 24.77 ppm; 4.40 A): 3 out of 11 assignments used, quality = 1.00: HA ASN 108 + QD2 LEU 111 OK 100 100 100 100 3.7-4.5 7903/2.1=86, 6199/3.1=77...(9) HA ASN 108 + HG LEU 111 OK 45 75 60 100 5.4-6.2 7903/2.1=85, 6199/3.0=80...(9) HB2 SER 113 + QD2 LEU 93 OK 23 76 35 85 5.6-8.0 ~8525=40, 7932/2.1=35...(8) HA PRO 37 - QD2 LEU 111 far 0 100 0 - 6.6-9.0 HB2 SER 113 - QD2 LEU 111 far 0 100 0 - 6.6-8.1 HA PHE 83 - QD2 LEU 93 far 0 77 0 - 6.7-10.9 HB2 SER 113 - HG LEU 111 far 0 75 0 - 7.3-8.0 HA PRO 37 - HG LEU 111 far 0 75 0 - 8.9-10.2 HA ILE 124 - QD2 LEU 93 far 0 75 0 - 9.4-11.3 HA GLU 56 - QD2 LEU 93 far 0 55 0 - 9.7-13.2 HA ILE 63 - QD2 LEU 93 far 0 72 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 7908 from cnoeabs.peaks (2.24, 0.80, 24.39 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLU 38 + QD1 LEU 111 OK 99 100 100 99 2.4-5.0 6713=51, 3.0/7910=44...(17) HG2 GLU 38 + QD1 LEU 111 OK 94 100 95 99 2.1-5.7 6713=49, 3.0/7910=44...(17) HB3 PRO 37 - QD1 LEU 111 far 0 71 0 - 5.6-6.7 HG3 GLU 15 - QD1 LEU 111 far 0 97 0 - 6.2-7.3 HB3 LEU 117 - QD1 LEU 111 far 0 99 0 - 7.4-9.7 HG3 GLU 94 - QD1 LEU 111 far 0 60 0 - 9.4-15.1 HG2 GLU 94 - QD1 LEU 111 far 0 100 0 - 9.4-14.3 Violated in 1 structures by 0.04 A. Peak 7909 from cnoeabs.peaks (2.08, 0.80, 24.39 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 114 + QD1 LEU 111 OK 93 99 100 94 3.0-5.3 6220/5019=59...(14) HB3 GLU 38 + QD1 LEU 111 OK 86 92 95 99 3.3-6.0 1.8/7910=65, 3.0/6713=36...(13) HG3 PRO 37 - QD1 LEU 111 far 7 71 10 - 5.6-6.7 HB3 GLN 16 - QD1 LEU 111 far 0 100 0 - 5.9-8.6 HG LEU 21 - QD1 LEU 111 far 0 99 0 - 6.0-7.6 HB2 GLN 16 - QD1 LEU 111 far 0 100 0 - 6.3-8.2 HB2 GLU 15 - QD1 LEU 111 far 0 96 0 - 6.4-7.7 HB2 LEU 101 - QD1 LEU 111 far 0 71 0 - 7.6-9.9 Violated in 1 structures by 0.01 A. Peak 7910 from cnoeabs.peaks (1.95, 0.80, 24.39 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.89: HB2 GLU 38 + QD1 LEU 111 OK 89 99 90 100 4.3-6.4 6308/7911=49...(14) HG LEU 45 - QD1 LEU 111 poor 8 73 30 36 5.4-7.5 4788/7890=14...(7) HB2 LEU 21 - QD1 LEU 111 far 0 81 0 - 7.2-8.6 HB2 LYS 109 - QD1 LEU 111 far 0 97 0 - 8.4-8.9 Violated in 18 structures by 0.80 A. Peak 7911 from cnoeabs.peaks (1.46, 0.80, 24.39 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 14 + QD1 LEU 111 OK 99 100 100 99 1.8-2.5 2.1/7902=64...(24) HB3 LEU 45 - QD1 LEU 111 far 0 93 0 - 6.5-8.6 HB3 LEU 101 - QD1 LEU 111 far 0 71 0 - 6.8-9.7 HG2 LYS 109 - QD1 LEU 111 far 0 90 0 - 8.4-9.2 HG2 LYS 119 - QD1 LEU 111 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 7912 from cnoeabs.peaks (1.95, 0.73, 24.77 ppm; 4.56 A): 4 out of 18 assignments used, quality = 0.99: HB2 GLU 38 + QD2 LEU 111 OK 91 97 95 99 3.8-6.4 7910/2.1=69, 3.0/6709=33...(16) HB3 GLU 94 + QD2 LEU 93 OK 66 77 95 90 4.5-6.3 1240/463=57, 7598/3.8=40...(11) HG LEU 114 + QD2 LEU 111 OK 52 65 90 89 4.9-6.1 ~7909=23, ~5024=20...(18) HG LEU 114 + HG LEU 111 OK 37 42 100 88 4.2-5.5 ~7909=23, ~5024=20...(18) HB3 LYS 119 - QD2 LEU 93 far 7 73 10 - 5.7-8.8 HG LEU 58 - QD2 LEU 93 far 3 57 5 - 6.0-9.9 HB2 GLU 38 - HG LEU 111 far 0 70 0 - 6.7-9.2 HG LEU 114 - QD2 LEU 93 far 0 43 0 - 7.6-10.2 HG LEU 45 - QD2 LEU 111 far 0 85 0 - 7.7-10.0 HB2 ARG 85 - QD2 LEU 93 far 0 76 0 - 7.9-12.2 HB3 ARG 85 - QD2 LEU 93 far 0 76 0 - 7.9-12.2 HB2 LYS 109 - QD2 LEU 93 far 0 66 0 - 8.5-10.9 HG LEU 45 - HG LEU 111 far 0 58 0 - 8.5-10.8 HB2 LYS 109 - QD2 LEU 111 far 0 92 0 - 8.6-8.9 HB2 LEU 21 - HG LEU 111 far 0 44 0 - 9.3-11.7 HB2 LEU 21 - QD2 LEU 111 far 0 68 0 - 9.4-11.0 HB3 LYS 119 - QD2 LEU 111 far 0 98 0 - 9.9-12.6 HB2 LYS 109 - HG LEU 111 far 0 64 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 7913 from cnoeabs.peaks (2.06, 0.73, 24.77 ppm; 4.82 A): 4 out of 14 assignments used, quality = 0.99: HB3 GLU 38 + QD2 LEU 111 OK 94 100 95 99 2.9-7.2 ~7910=56, 3.0/6709=36...(16) HB2 LEU 114 + QD2 LEU 111 OK 55 65 95 89 4.3-6.7 7909/2.1=30, 6220/4.0=26...(17) HB2 LEU 114 + HG LEU 111 OK 38 42 100 89 3.8-5.7 7909/2.1=30, 6220/4.3=25...(17) HG3 PRO 37 + QD2 LEU 111 OK 27 100 75 37 5.3-7.7 6685/6305=26...(3) HB2 GLN 16 - QD2 LEU 111 far 7 73 10 - 5.6-8.8 HB3 GLU 38 - HG LEU 111 far 4 75 5 - 5.7-8.8 HB3 GLN 16 - QD2 LEU 111 far 0 71 0 - 6.4-9.4 HB3 GLN 16 - HG LEU 111 far 0 46 0 - 6.8-10.3 HB2 GLN 16 - HG LEU 111 far 0 48 0 - 6.9-9.5 HB2 LEU 114 - QD2 LEU 93 far 0 43 0 - 7.6-10.1 HG LEU 21 - HG LEU 111 far 0 40 0 - 7.8-9.9 HG3 PRO 37 - HG LEU 111 far 0 75 0 - 7.8-9.2 HG LEU 21 - QD2 LEU 111 far 0 63 0 - 8.1-9.8 HB2 ARG 57 - QD2 LEU 93 far 0 62 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 7914 from cnoeabs.peaks (0.92, 1.39, 40.93 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 115 + HB2 LEU 111 OK 98 99 100 99 3.1-4.0 7978/1.8=93...(10) QD1 LEU 41 + HB2 LEU 111 OK 43 93 60 77 5.2-8.2 8413/7886=40...(9) QD2 LEU 41 - HB2 LEU 111 poor 18 60 30 - 5.6-7.7 HB2 GLN 42 - HB2 LEU 111 far 0 100 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 7915 from cnoeabs.peaks (0.92, 1.21, 40.93 ppm; 4.41 A): 3 out of 8 assignments used, quality = 0.99: QG2 VAL 115 + HB3 LEU 111 OK 98 99 100 98 4.4-5.1 7978=75, 7914/1.8=52...(11) QD1 LEU 41 + HB3 LEU 111 OK 57 93 70 87 4.3-7.3 8413/7888=41...(10) QD2 LEU 41 + HB3 LEU 111 OK 35 60 75 78 4.9-6.8 6767/7888=28...(9) HB2 GLN 42 - HB3 LEU 111 far 0 100 0 - 5.9-9.2 QG2 VAL 49 - HB2 LEU 77 far 0 55 0 - 8.6-10.6 QD2 LEU 27 - HB3 LEU 111 far 0 100 0 - 9.5-10.7 QD1 LEU 27 - HB3 LEU 111 far 0 99 0 - 10.0-12.0 QD1 ILE 63 - HB2 LEU 77 far 0 35 0 - 10.0-11.2 Violated in 6 structures by 0.05 A. Peak 7916 from cnoeabs.peaks (0.13, 3.61, 57.62 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HA LEU 111 OK 100 100 100 100 3.1-3.5 7879=97, 5878/2.9=66...(21) QD2 LEU 51 - HA LEU 111 far 0 76 0 - 5.9-7.2 QD2 LEU 84 - HA LEU 111 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 7918 from cnoeabs.peaks (0.82, 4.06, 61.58 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 115 + HA SER 112 OK 99 99 100 100 3.9-4.5 7970=86, 2.1/7974=85...(14) QD1 LEU 111 + HA SER 112 OK 56 68 85 97 5.1-5.7 570/3.0=40, 5019/4.8=32...(16) QD1 LEU 93 - HA SER 112 far 5 99 5 - 5.4-8.0 QD2 LEU 114 - HA SER 112 far 0 60 0 - 5.9-6.6 HB2 ASN 118 - HA SER 112 far 0 100 0 - 8.9-11.1 Violated in 10 structures by 0.03 A. Peak 7919 from cnoeabs.peaks (0.92, 4.06, 61.58 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 115 + HA SER 112 OK 100 100 100 100 2.0-2.9 7974=100, 2.1/6227=66...(15) QD1 LEU 41 - HA SER 112 far 0 98 0 - 6.8-10.2 QD1 LEU 117 - HA SER 112 far 0 93 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7920 from cnoeabs.peaks (2.13, 3.89, 62.40 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 115 + HB3 SER 112 OK 96 97 100 100 4.6-6.0 6228/3.0=77, ~7974=54...(12) HB VAL 115 + HB2 SER 112 OK 96 96 100 100 4.6-6.1 6228/3.0=77, ~7974=54...(12) HB2 LEU 101 - HB3 SER 112 far 0 71 0 - 9.0-13.2 HB2 LEU 101 - HB2 SER 112 far 0 71 0 - 9.1-13.4 Violated in 4 structures by 0.06 A. Peak 7921 from cnoeabs.peaks (1.91, 3.89, 62.40 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 119 - HB2 SER 112 far 0 78 0 - 8.8-11.3 HB2 LYS 119 - HB3 SER 112 far 0 78 0 - 9.0-11.0 Violated in 20 structures by 3.89 A. Peak 7922 from cnoeabs.peaks (0.91, 3.89, 62.40 ppm; 4.78 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 115 + HB3 SER 112 OK 97 97 100 100 4.0-5.2 7974/3.0=82, ~6227=52...(15) QG2 VAL 115 + HB2 SER 112 OK 96 96 100 100 4.0-5.3 7974/3.0=82, ~6227=52...(15) QD1 LEU 41 - HB3 SER 112 far 0 85 0 - 7.9-11.4 QD1 LEU 41 - HB2 SER 112 far 0 85 0 - 8.3-11.7 QD2 LEU 41 - HB2 SER 112 far 0 73 0 - 8.7-11.1 QD2 LEU 41 - HB3 SER 112 far 0 73 0 - 8.8-10.8 QD1 LEU 117 - HB2 SER 112 far 0 100 0 - 9.2-10.6 QD1 LEU 117 - HB3 SER 112 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 7923 from cnoeabs.peaks (0.82, 3.89, 62.40 ppm; 4.96 A): 3 out of 6 assignments used, quality = 0.86: QG1 VAL 115 + HB2 SER 112 OK 62 95 65 100 5.3-6.8 7970/3.0=73, ~7974=58...(11) QG1 VAL 115 + HB3 SER 112 OK 43 96 45 100 5.6-6.9 7970/3.0=73, ~7974=58...(11) QD1 LEU 111 + HB3 SER 112 OK 35 81 55 79 6.1-7.3 570/3.9=53, 7918/3.0=29...(5) QD1 LEU 93 - HB3 SER 112 poor 15 97 60 25 5.1-7.6 7930/4.5=24 QD1 LEU 93 - HB2 SER 112 poor 13 96 55 25 5.1-8.9 7930/4.5=24 QD1 LEU 111 - HB2 SER 112 far 8 80 10 - 6.3-7.2 Violated in 17 structures by 0.23 A. Peak 7927 from cnoeabs.peaks (7.26, 4.15, 63.31 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 96 + HB2 SER 113 OK 94 97 100 97 2.0-4.5 4708/1.8=61, 4707=46...(12) QE PHE 96 + HB2 SER 113 OK 86 90 100 96 2.1-3.3 ~4708=41, 2.2/4707=34...(17) Violated in 0 structures by 0.00 A. Peak 7928 from cnoeabs.peaks (7.27, 4.30, 63.31 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HB3 SER 113 OK 98 99 100 99 2.0-4.0 4708=78, 7927/1.8=40...(12) QE PHE 96 + HB3 SER 113 OK 78 81 100 96 2.2-3.5 2.2/4708=62, 7927/1.8=36...(14) Violated in 0 structures by 0.00 A. Peak 7931 from cnoeabs.peaks (0.97, 4.15, 63.31 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.81: QG2 THR 95 + HB2 SER 113 OK 81 100 90 90 4.8-6.4 7936/1.8=65, 474/7641=50...(6) QD1 LEU 101 - HB2 SER 113 far 0 93 0 - 6.4-8.0 QD2 LEU 58 - HB2 SER 113 far 0 78 0 - 8.3-11.0 Violated in 20 structures by 0.94 A. Peak 7932 from cnoeabs.peaks (0.83, 4.15, 63.31 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 93 + HB2 SER 113 OK 93 100 100 93 4.1-6.1 8525/3.0=71, 7937/1.8=43...(6) QD2 LEU 114 + HB2 SER 113 OK 85 85 100 100 2.3-4.0 2.1/7939=61, 1357/578=59...(17) QG1 VAL 115 - HB2 SER 113 far 0 100 0 - 7.5-8.3 QD1 LEU 59 - HB2 SER 113 far 0 98 0 - 8.4-13.0 QD2 LEU 91 - HB2 SER 113 far 0 89 0 - 8.5-9.8 QD2 LEU 55 - HB2 SER 113 far 0 92 0 - 8.5-11.4 HB2 ASN 118 - HB2 SER 113 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 7933 from cnoeabs.peaks (0.73, 4.15, 63.31 ppm; 5.06 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 114 + HB2 SER 113 OK 100 100 100 100 4.6-5.6 1358/578=77, 2.1/7939=70...(19) QD2 LEU 93 + HB2 SER 113 OK 50 68 80 91 5.6-8.0 ~8525=54, 2.1/7932=44...(8) QD2 LEU 54 + HB2 SER 113 OK 32 78 85 49 5.0-7.2 5091/578=19...(6) QD1 LEU 84 + HB2 SER 113 OK 27 85 40 81 5.6-7.4 7630/7641=34...(6) QD2 LEU 111 - HB2 SER 113 far 5 100 5 - 6.6-8.1 QD1 LEU 91 - HB2 SER 113 lone 2 92 30 9 6.0-10.7 4412/7932=8 HG LEU 111 - HB2 SER 113 far 0 78 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 7934 from cnoeabs.peaks (0.13, 4.15, 63.31 ppm; 4.96 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HB2 SER 113 OK 99 99 100 100 3.4-4.3 3.2/6214=71...(15) QD2 LEU 84 + HB2 SER 113 OK 95 99 100 96 3.8-5.0 7626/7931=68...(10) QD2 LEU 51 + HB2 SER 113 OK 39 63 100 62 4.3-6.1 7557/578=25...(8) Violated in 0 structures by 0.00 A. Peak 7935 from cnoeabs.peaks (1.98, 4.30, 63.31 ppm; 4.96 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 114 + HB3 SER 113 OK 100 100 100 100 3.7-5.1 1356/5891=72...(14) HB2 GLU 94 - HB3 SER 113 lone 0 83 35 2 5.4-8.5 HB3 GLU 94 - HB3 SER 113 far 0 73 0 - 6.5-9.2 HG LEU 45 - HB3 SER 113 far 0 99 0 - 8.1-10.8 HB2 LEU 41 - HB3 SER 113 far 0 100 0 - 9.0-11.5 HB2 LEU 55 - HB3 SER 113 far 0 76 0 - 9.2-12.1 Violated in 9 structures by 0.02 A. Peak 7936 from cnoeabs.peaks (0.98, 4.30, 63.31 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.95: QG2 THR 95 + HB3 SER 113 OK 95 99 100 96 4.3-5.7 7931/1.8=81, 474/7642=57...(6) QD1 LEU 101 - HB3 SER 113 far 0 100 0 - 6.9-8.4 QD1 LEU 58 - HB3 SER 113 far 0 83 0 - 7.6-11.2 QD2 LEU 58 - HB3 SER 113 far 0 96 0 - 8.3-11.3 Violated in 10 structures by 0.18 A. Peak 7937 from cnoeabs.peaks (0.83, 4.30, 63.31 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 93 + HB3 SER 113 OK 94 100 100 94 3.8-6.0 8525/3.0=73, 7932/1.8=42...(11) QD2 LEU 114 + HB3 SER 113 OK 73 73 100 100 2.4-4.5 2.1/7935=70, 4.4/5891=53...(20) QG1 VAL 115 - HB3 SER 113 far 0 100 0 - 7.6-8.4 QD2 LEU 91 - HB3 SER 113 far 0 96 0 - 7.6-9.8 QD1 LEU 59 - HB3 SER 113 far 0 93 0 - 8.1-12.5 QD2 LEU 55 - HB3 SER 113 far 0 83 0 - 8.2-11.2 HB2 ASN 118 - HB3 SER 113 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 7938 from cnoeabs.peaks (0.15, 4.30, 63.31 ppm; 5.01 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HB3 SER 113 OK 88 89 100 100 3.8-4.9 3.2/6215=75...(12) QD2 LEU 84 + HB3 SER 113 OK 84 89 100 95 3.8-5.2 7631/7642=67...(7) QD2 LEU 51 + HB3 SER 113 OK 74 100 100 74 4.1-6.3 6929/5085=42...(8) Violated in 0 structures by 0.00 A. Peak 7939 from cnoeabs.peaks (1.96, 4.15, 63.31 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.78: HG LEU 114 + HB2 SER 113 OK 78 78 100 100 3.3-4.5 1356/578=63, 7935/1.8=53...(15) HB2 LYS 109 - HB2 SER 113 poor 9 83 45 25 5.4-7.5 4.6/1744=24 HB3 GLU 94 - HB2 SER 113 far 0 100 0 - 7.1-9.4 HB2 LEU 41 - HB2 SER 113 far 0 71 0 - 7.9-10.1 HG LEU 45 - HB2 SER 113 far 0 93 0 - 7.9-10.8 HG LEU 58 - HB2 SER 113 far 0 71 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 7940 from cnoeabs.peaks (1.97, 4.44, 62.45 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 114 + HA SER 113 OK 99 99 100 100 5.2-5.5 1356/3.6=82, 7929/3.0=66...(19) HB ILE 124 + HA THR 121 OK 42 42 100 100 2.8-3.8 3.0/8126=65...(14) HB2 GLU 94 - HA SER 113 lone 1 73 55 2 4.3-7.8 HB3 GLU 94 - HA SER 113 lone 0 83 35 2 5.5-7.3 HG2 PRO 60 - HA THR 121 far 0 33 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 7941 from cnoeabs.peaks (1.13, 4.29, 57.63 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 117 + HA LEU 114 OK 100 100 100 100 2.4-3.2 8015=77, 3.1/6239=63...(11) HB3 LEU 54 - HA LEU 114 far 0 76 0 - 6.2-7.8 QG2 VAL 120 - HA LEU 114 far 0 97 0 - 6.2-6.9 QG2 VAL 50 - HA LEU 114 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 7942 from cnoeabs.peaks (1.32, 2.08, 41.47 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 17 + HB2 LEU 114 OK 99 99 100 100 2.0-3.1 7943/1.8=76, 7959/3.1=60...(17) HG3 LYS 119 - HB2 LEU 114 far 0 100 0 - 8.0-10.8 HG CYS 87 - HB2 LEU 114 far 0 97 0 - 9.4-12.5 QG2 THR 23 - HB2 LEU 114 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 7943 from cnoeabs.peaks (1.33, 1.50, 41.47 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 17 + HB3 LEU 114 OK 99 100 100 100 2.0-3.1 7942/1.8=69, 7959/3.1=69...(14) HG3 LYS 119 - HB3 LEU 114 far 0 95 0 - 8.4-11.2 HG CYS 87 - HB3 LEU 114 far 0 83 0 - 8.8-12.2 QG2 THR 23 - HB3 LEU 114 far 0 90 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 7944 from cnoeabs.peaks (3.60, 1.98, 26.72 ppm; 4.89 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 111 + HG LEU 114 OK 100 100 100 100 2.0-2.9 7945/2.1=83, 6220/3.0=80...(21) HA VAL 115 + HG LEU 114 OK 96 96 100 100 6.0-6.2 3.0/584=75, 3.2/8168=65...(15) HD2 PRO 70 + HG2 PRO 68 OK 63 69 100 91 4.5-6.2 8322/3.8=53, 7244/323=41...(7) HA GLU 75 - HG2 PRO 68 far 0 52 0 - 9.6-12.1 HA2 GLY 48 - HG LEU 114 far 0 76 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 7945 from cnoeabs.peaks (3.62, 0.85, 22.18 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 111 + QD2 LEU 114 OK 98 99 100 100 3.7-4.4 6220/3.1=62...(19) HA VAL 115 - QD2 LEU 114 far 0 100 0 - 5.9-5.9 HA LEU 41 - QD2 LEU 114 far 0 63 0 - 6.2-7.4 HA ILE 80 - QD2 LEU 114 far 0 81 0 - 6.6-7.5 HA LYS 46 - QD2 LEU 114 far 0 78 0 - 8.0-8.9 HA2 GLY 39 - QD2 LEU 114 far 0 97 0 - 9.8-11.4 Violated in 3 structures by 0.02 A. Peak 7946 from cnoeabs.peaks (0.15, 0.85, 22.18 ppm; 2.90 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 51 + QD2 LEU 114 OK 90 100 100 91 1.9-3.0 6929=75, 6928/2.1=27...(10) QG1 VAL 110 + QD2 LEU 114 OK 79 89 100 89 2.0-3.1 7875/2.1=48, 7874=35...(15) QD2 LEU 84 - QD2 LEU 114 far 0 89 0 - 4.7-5.5 QD1 ILE 34 - QD2 LEU 114 far 0 71 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7947 from cnoeabs.peaks (0.14, 0.72, 26.03 ppm; 3.05 A): 4 out of 12 assignments used, quality = 1.00: QG1 VAL 110 + QD1 LEU 114 OK 98 100 100 98 2.1-3.0 7875=89, 7874/2.1=41...(17) QD2 LEU 84 + QD1 LEU 84 OK 66 66 100 100 1.9-2.1 2.1=100 QD2 LEU 51 + QD1 LEU 114 OK 62 81 100 77 3.0-4.2 6929/2.1=48, 6928=35...(10) QD2 LEU 51 + QD2 LEU 54 OK 50 65 100 77 1.9-3.9 6928=36, 4.0/8425=20...(12) QD2 LEU 51 - QD1 LEU 84 far 0 46 0 - 4.6-6.5 QG1 VAL 110 - QD2 LEU 54 far 0 89 0 - 4.8-5.8 QG1 VAL 110 - QD1 LEU 84 far 0 66 0 - 5.5-6.3 QD2 LEU 84 - QD1 LEU 91 far 0 54 0 - 5.6-9.4 QD2 LEU 84 - QD2 LEU 54 far 0 89 0 - 5.8-7.5 QD2 LEU 51 - QD1 LEU 91 far 0 37 0 - 6.3-9.6 QD2 LEU 84 - QD1 LEU 114 far 0 100 0 - 6.6-7.3 QG1 VAL 110 - QD1 LEU 91 far 0 54 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 7948 from cnoeabs.peaks (7.08, 0.85, 22.18 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.92: HZ PHE 96 + QD2 LEU 114 OK 92 100 100 92 3.7-5.0 2.2/7956=49, 4730=35...(9) H LEU 93 - QD2 LEU 114 far 0 98 0 - 9.5-10.4 Violated in 20 structures by 0.52 A. Peak 7949 from cnoeabs.peaks (6.90, 0.85, 22.18 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 20 + QD2 LEU 114 OK 99 99 100 99 3.3-4.0 4645=65, 6345/7959=44...(14) H LYS 46 - QD2 LEU 114 far 0 100 0 - 7.4-8.6 Violated in 3 structures by 0.02 A. Peak 7950 from cnoeabs.peaks (6.78, 0.85, 22.18 ppm; 4.48 A): 3 out of 5 assignments used, quality = 0.97: HH2 TRP 20 + QD2 LEU 114 OK 89 89 100 100 4.2-5.4 2.4/7949=82...(17) HZ PHE 107 + QD2 LEU 114 OK 68 78 100 87 4.8-5.8 4781/7874=43...(11) H VAL 110 + QD2 LEU 114 OK 23 95 35 69 5.7-6.6 4.0/7874=58...(3) HE21 GLN 42 - QD2 LEU 114 far 0 96 0 - 7.0-10.7 H LEU 27 - QD2 LEU 114 far 0 85 0 - 8.9-10.1 Violated in 1 structures by 0.01 A. Peak 7951 from cnoeabs.peaks (6.91, 1.50, 41.47 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.90: HZ3 TRP 20 + HB3 LEU 114 OK 90 90 100 100 1.9-3.7 4821=82, 7949/3.1=76...(13) Violated in 0 structures by 0.00 A. Peak 7952 from cnoeabs.peaks (6.90, 2.08, 41.47 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 20 + HB2 LEU 114 OK 99 99 100 100 2.3-4.7 7949/3.1=88, 4821/1.8=86...(13) Violated in 0 structures by 0.00 A. Peak 7953 from cnoeabs.peaks (6.88, 4.29, 57.63 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 20 + HA LEU 114 OK 98 98 100 100 2.8-3.4 2.4/7954=76...(7) Violated in 0 structures by 0.00 A. Peak 7954 from cnoeabs.peaks (6.79, 4.29, 57.63 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 20 + HA LEU 114 OK 99 99 100 100 3.3-4.6 4661/7941=71...(12) H VAL 110 - HA LEU 114 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 7955 from cnoeabs.peaks (8.65, 0.85, 22.18 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.97: H LEU 117 + QD2 LEU 114 OK 97 98 100 99 4.8-5.2 6236/5061=67...(8) H VAL 120 - QD2 LEU 114 far 0 100 0 - 8.7-9.2 H LEU 59 - QD2 LEU 114 far 0 92 0 - 9.0-10.5 H ASN 106 - QD2 LEU 114 far 0 87 0 - 10.0-11.0 Violated in 20 structures by 0.44 A. Peak 7956 from cnoeabs.peaks (7.23, 0.85, 22.18 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.84: QE PHE 96 + QD2 LEU 114 OK 84 85 100 99 3.1-4.3 2.2/7948=87, 4723=42...(12) QE PHE 40 - QD2 LEU 114 far 0 99 0 - 8.1-9.4 H VAL 26 - QD2 LEU 114 far 0 76 0 - 8.9-10.0 QD TYR 102 - QD2 LEU 114 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7957 from cnoeabs.peaks (7.58, 0.85, 22.18 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: H SER 113 + QD2 LEU 114 OK 100 100 100 100 3.8-4.6 1516/1357=70...(13) HE3 TRP 20 + QD2 LEU 114 OK 64 68 95 99 5.0-5.8 2.5/7949=78...(14) H CYS 52 - QD2 LEU 114 far 0 100 0 - 6.4-7.7 H LYS 119 - QD2 LEU 114 far 0 81 0 - 7.5-8.1 H ARG 57 - QD2 LEU 114 far 0 87 0 - 8.3-9.4 Violated in 2 structures by 0.00 A. Peak 7958 from cnoeabs.peaks (2.22, 0.85, 22.18 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.92: HB3 LEU 117 + QD2 LEU 114 OK 92 95 100 97 3.7-4.3 3.1/7960=69...(10) HB VAL 26 - QD2 LEU 114 far 0 71 0 - 7.0-8.4 HG2 GLU 94 - QD2 LEU 114 far 0 85 0 - 7.4-11.5 HG2 GLU 38 - QD2 LEU 114 far 0 83 0 - 7.9-10.5 HG3 GLU 38 - QD2 LEU 114 far 0 81 0 - 8.6-10.5 HG2 GLU 56 - QD2 LEU 114 far 0 68 0 - 9.5-12.5 Violated in 16 structures by 0.10 A. Peak 7959 from cnoeabs.peaks (1.34, 0.85, 22.18 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.95: QG2 THR 17 + QD2 LEU 114 OK 95 98 100 97 3.3-4.1 7943/3.1=44, 6336/2.1=40...(15) HG CYS 87 - QD2 LEU 114 far 0 71 0 - 5.6-8.6 HB3 LEU 84 - QD2 LEU 114 far 0 63 0 - 8.1-9.2 QB ALA 43 - QD2 LEU 114 far 0 100 0 - 8.6-9.4 QG2 THR 23 - QD2 LEU 114 far 0 81 0 - 8.7-9.6 HG3 LYS 119 - QD2 LEU 114 far 0 87 0 - 8.8-11.0 HG3 LYS 46 - QD2 LEU 114 far 0 98 0 - 9.9-11.0 HB3 LEU 59 - QD2 LEU 114 far 0 99 0 - 10.0-11.6 Violated in 7 structures by 0.08 A. Peak 7960 from cnoeabs.peaks (1.12, 0.85, 22.18 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 117 + QD2 LEU 114 OK 82 89 100 93 2.7-3.4 3.1/7958=38...(14) QG2 VAL 50 - QD2 LEU 114 far 0 89 0 - 6.2-7.6 QG2 VAL 120 - QD2 LEU 114 far 0 100 0 - 6.8-7.3 QG2 THR 62 - QD2 LEU 114 far 0 98 0 - 9.3-10.3 Violated in 9 structures by 0.04 A. Peak 7963 from cnoeabs.peaks (1.25, 2.14, 31.33 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.65: QG2 THR 116 + HB VAL 115 OK 65 71 100 92 5.0-5.2 4.1/589=73, ~7985=26...(6) Violated in 20 structures by 0.22 A. Peak 7964 from cnoeabs.peaks (1.31, 0.83, 20.91 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.99: HG3 LYS 119 + QG1 VAL 115 OK 98 99 100 99 2.8-4.9 1.8/7965=73, 2.9/7967=52...(12) QG2 THR 17 + QG1 VAL 115 OK 66 90 80 92 5.3-5.8 7977/2.1=38, ~8603=36...(10) QG2 THR 23 - QG1 VAL 115 far 0 100 0 - 9.1-10.2 Violated in 12 structures by 0.13 A. Peak 7965 from cnoeabs.peaks (1.45, 0.83, 20.91 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.98: HG2 LYS 119 + QG1 VAL 115 OK 98 99 100 99 3.0-4.1 2.9/7967=55, 1.8/7964=47...(14) QB ALA 14 - QG1 VAL 115 far 0 97 0 - 6.0-7.3 HB2 LEU 93 - QG1 VAL 115 far 0 97 0 - 7.9-9.7 HB3 LEU 91 - QG1 VAL 115 far 0 71 0 - 9.3-10.1 HG LEU 24 - QG1 VAL 115 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 7966 from cnoeabs.peaks (1.59, 0.83, 20.91 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 119 + QG1 VAL 115 OK 98 99 100 99 1.9-4.5 3.0/7965=61, 8037=47...(13) HD3 LYS 119 + QG1 VAL 115 OK 97 98 100 99 1.9-4.5 3.0/7965=61, 8037=47...(13) Violated in 0 structures by 0.00 A. Peak 7967 from cnoeabs.peaks (1.91, 0.83, 20.91 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.78: HB2 LYS 119 + QG1 VAL 115 OK 78 78 100 99 4.1-4.6 2.9/7965=73, 4.0/7979=50...(13) HB3 MET 11 - QG1 VAL 115 far 0 98 0 - 7.3-11.0 HG LEU 58 - QG1 VAL 115 far 0 71 0 - 8.9-12.0 HB2 LEU 21 - QG1 VAL 115 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7968 from cnoeabs.peaks (2.86, 0.83, 20.91 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 119 + QG1 VAL 115 OK 97 100 100 97 2.9-4.5 8040=50, 1.8/8040=45...(12) HE2 LYS 119 + QG1 VAL 115 OK 97 100 100 97 1.9-4.2 8040=49, 1.8/8040=45...(12) HB3 ASN 12 - QG1 VAL 115 far 0 73 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 7969 from cnoeabs.peaks (3.84, 0.83, 20.91 ppm; 4.11 A): 3 out of 4 assignments used, quality = 0.98: HA THR 116 + QG1 VAL 115 OK 94 95 100 100 3.6-4.0 3.0/5900=64, ~589=40...(24) HB2 SER 13 + QG1 VAL 115 OK 61 63 100 98 2.3-4.4 ~7972=57, ~6289=56...(9) HA LYS 119 + QG1 VAL 115 OK 29 97 30 98 5.2-6.0 3.0/7967=51...(13) HA GLU 15 - QG1 VAL 115 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7970 from cnoeabs.peaks (4.07, 0.83, 20.91 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: HA SER 112 + QG1 VAL 115 OK 98 98 100 100 3.9-4.5 7919/2.1=84, 6227/2.1=82...(14) HA VAL 120 - QG1 VAL 115 far 0 92 0 - 7.9-8.5 HA LYS 109 - QG1 VAL 115 far 0 92 0 - 8.9-9.6 Violated in 6 structures by 0.02 A. Peak 7971 from cnoeabs.peaks (3.86, 2.14, 31.33 ppm; 4.86 A): 3 out of 4 assignments used, quality = 1.00: HB2 SER 13 + HB VAL 115 OK 99 99 100 100 4.2-5.6 6288/2.1=91, ~7972=75...(8) HB3 SER 112 + HB VAL 115 OK 63 63 100 100 4.6-6.0 3.0/6227=83, ~7974=56...(12) HB2 SER 112 + HB VAL 115 OK 57 57 100 100 4.6-6.1 3.0/6227=83, ~7974=56...(12) HA LYS 119 - HB VAL 115 far 0 57 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 7972 from cnoeabs.peaks (3.75, 0.92, 22.11 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.92: HB3 SER 13 + QG2 VAL 115 OK 92 93 100 99 2.0-3.8 6289=85, 1.8/6288=60...(11) HA GLU 38 - QG2 VAL 115 far 0 99 0 - 6.9-8.6 Violated in 6 structures by 0.04 A. Peak 7973 from cnoeabs.peaks (3.89, 0.92, 22.11 ppm; 3.61 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 112 + QG2 VAL 115 OK 87 100 90 97 4.0-5.3 3.0/7974=55, 3.9/7917=31...(15) HB2 SER 13 + QG2 VAL 115 OK 87 89 100 98 1.9-2.8 1.8/7972=75, 6288=68...(12) HB3 SER 112 + QG2 VAL 115 OK 73 100 75 97 4.0-5.2 3.0/7974=55, 3.9/7917=31...(15) Violated in 0 structures by 0.00 A. Peak 7974 from cnoeabs.peaks (4.06, 0.92, 22.11 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA SER 112 + QG2 VAL 115 OK 100 100 100 100 2.0-2.9 7919=90, 6227/2.1=62...(15) HA LYS 109 - QG2 VAL 115 far 0 100 0 - 6.7-7.7 HA GLN 16 - QG2 VAL 115 far 0 71 0 - 7.0-8.1 HD3 PRO 37 - QG2 VAL 115 far 0 93 0 - 9.8-11.4 HA VAL 120 - QG2 VAL 115 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 7975 from cnoeabs.peaks (4.23, 0.92, 22.11 ppm; 3.98 A): 2 out of 3 assignments used, quality = 0.99: HA SER 13 + QG2 VAL 115 OK 93 96 100 98 2.5-4.7 3.0/7972=67, 3.0/6288=59...(10) HA THR 17 + QG2 VAL 115 OK 78 99 85 92 4.6-5.6 3.2/7977=58, 4.1/8603=45...(7) HB THR 19 - QG2 VAL 115 far 0 81 0 - 9.3-10.6 Violated in 6 structures by 0.06 A. Peak 7976 from cnoeabs.peaks (4.34, 0.92, 22.11 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.93: HB THR 17 + QG2 VAL 115 OK 88 89 100 99 4.5-5.0 2.1/7977=83, 2.8/8603=69...(10) HB THR 116 + QG2 VAL 115 OK 45 68 75 89 5.3-6.0 ~7963=42, 1366/4.3=40...(7) HA MET 11 - QG2 VAL 115 far 0 81 0 - 7.6-10.1 Violated in 20 structures by 0.12 A. Peak 7977 from cnoeabs.peaks (1.34, 0.92, 22.11 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.96: QG2 THR 17 + QG2 VAL 115 OK 96 98 100 98 3.5-4.3 3.0/8603=53, 2.1/7976=38...(16) HG3 LYS 119 - QG2 VAL 115 far 4 87 5 - 5.3-7.4 QG2 THR 23 - QG2 VAL 115 far 0 81 0 - 9.1-10.3 Violated in 10 structures by 0.12 A. Peak 7978 from cnoeabs.peaks (1.19, 0.92, 22.11 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.66: HB3 LEU 111 + QG2 VAL 115 OK 66 76 100 86 4.4-5.1 1.8/7914=37, 3.0/5114=32...(9) QG2 VAL 18 - QG2 VAL 115 far 0 92 0 - 6.6-7.2 Violated in 20 structures by 1.04 A. Peak 7979 from cnoeabs.peaks (7.59, 0.83, 20.91 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: H LYS 119 + QG1 VAL 115 OK 99 99 100 100 4.2-4.9 1385/7965=69...(16) H SER 113 - QG1 VAL 115 poor 19 96 20 - 6.3-6.9 HD21 ASN 12 - QG1 VAL 115 far 0 68 0 - 7.2-11.1 Violated in 1 structures by 0.00 A. Peak 7980 from cnoeabs.peaks (7.59, 0.92, 22.11 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.97: H SER 113 + QG2 VAL 115 OK 88 89 100 99 4.0-5.1 3.6/7974=78, 572/7917=56...(11) H LYS 119 + QG2 VAL 115 OK 77 100 80 96 6.0-6.4 7979/2.1=73...(8) HD21 ASN 12 - QG2 VAL 115 far 0 81 0 - 6.5-9.8 Violated in 1 structures by 0.00 A. Peak 7981 from cnoeabs.peaks (7.60, 1.27, 22.69 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H LYS 119 + QG2 THR 116 OK 100 100 100 100 4.3-4.6 1383/8457=69...(14) H SER 113 - QG2 THR 116 far 0 81 0 - 6.1-7.1 Violated in 13 structures by 0.05 A. Peak 7982 from cnoeabs.peaks (1.46, 3.83, 66.80 ppm; 4.80 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 119 + HA THR 116 OK 100 100 100 100 3.3-4.4 1385/6250=64...(21) HB2 LEU 93 + HA THR 116 OK 30 100 30 100 5.3-7.5 7609/3.2=78, ~7608=46...(20) HG LEU 93 - HA THR 116 far 0 60 0 - 6.4-7.8 HG LEU 91 - HA THR 116 far 0 68 0 - 6.7-9.7 HG LEU 24 - HA THR 19 far 0 85 0 - 7.4-8.3 QB ALA 14 - HA THR 19 far 0 93 0 - 8.2-9.3 HB3 LEU 58 - HA THR 116 far 0 73 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 7983 from cnoeabs.peaks (1.59, 3.83, 66.80 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 119 + HA THR 116 OK 100 100 100 100 2.0-4.8 3.7/6253=54, 3.0/7982=49...(21) HD3 LYS 119 + HA THR 116 OK 100 100 100 100 2.0-4.8 3.7/6253=54, 3.0/7982=49...(21) HG2 PRO 30 - HA THR 19 lone 3 73 35 12 5.6-8.8 6368/6372=10, 6441/6371=2 HD2 LYS 32 - HA THR 19 far 0 79 0 - 8.7-15.3 HD3 LYS 32 - HA THR 19 far 0 79 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 7984 from cnoeabs.peaks (2.33, 3.83, 66.80 ppm; 5.42 A): 2 out of 3 assignments used, quality = 0.92: HB3 ASN 118 + HA THR 116 OK 77 85 100 91 5.1-6.9 606/6250=66, 6247/4.8=55...(4) HB VAL 18 + HA THR 19 OK 64 64 100 100 4.0-4.4 2.1/6372=83, 48/3.0=72...(12) HG2 GLN 16 - HA THR 19 far 5 51 10 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 7985 from cnoeabs.peaks (0.82, 4.37, 67.81 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 93 + HB THR 116 OK 97 97 100 100 1.9-2.7 7988/2.1=91, ~8379=54...(19) QG1 VAL 115 + HB THR 116 OK 68 96 80 89 5.1-5.7 5900/1366=54, ~7963=35...(8) QD2 LEU 91 - HB THR 116 far 0 100 0 - 6.1-7.5 HB2 ASN 118 - HB THR 116 far 0 100 0 - 7.0-8.9 QD1 LEU 59 - HB THR 116 far 0 73 0 - 7.0-10.8 QD1 LEU 111 - HB THR 116 far 0 81 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 7986 from cnoeabs.peaks (1.13, 1.27, 22.69 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + QG2 THR 116 OK 100 100 100 100 2.8-3.2 8054=100, 2.1/8048=62...(21) QD2 LEU 117 - QG2 THR 116 far 10 99 10 - 4.0-6.5 QG2 THR 62 - QG2 THR 116 far 0 85 0 - 9.3-10.8 Violated in 12 structures by 0.03 A. Peak 7987 from cnoeabs.peaks (1.03, 1.27, 22.69 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + QG2 THR 116 OK 100 100 100 100 1.7-2.1 8048=99, 2.1/8054=73...(26) QD1 LEU 58 - QG2 THR 116 far 0 71 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 7988 from cnoeabs.peaks (0.82, 1.27, 22.69 ppm; 2.99 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + QG2 THR 116 OK 99 99 100 100 1.8-2.7 8377=93, 2.1/8379=53...(22) QD2 LEU 91 - QG2 THR 116 far 5 99 5 - 4.1-6.2 QG1 VAL 115 - QG2 THR 116 far 0 99 0 - 4.7-5.1 QD1 LEU 59 - QG2 THR 116 far 0 85 0 - 5.5-8.6 HB2 ASN 118 - QG2 THR 116 far 0 100 0 - 6.2-8.1 QD2 LEU 114 - QG2 THR 116 far 0 60 0 - 6.9-7.3 QD2 LEU 55 - QG2 THR 116 far 0 71 0 - 7.6-10.6 QD1 LEU 111 - QG2 THR 116 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 7989 from cnoeabs.peaks (0.74, 1.27, 22.69 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 93 + QG2 THR 116 OK 97 97 100 100 1.7-4.1 8379=90, 2.1/7988=74...(22) QD1 LEU 91 + QG2 THR 116 OK 58 100 70 83 2.6-5.7 8053/8054=28...(10) QD2 LEU 111 - QG2 THR 116 far 0 97 0 - 7.6-9.8 QD1 LEU 114 - QG2 THR 116 far 0 83 0 - 8.1-8.7 HG LEU 111 - QG2 THR 116 far 0 99 0 - 8.8-10.0 QD1 LEU 84 - QG2 THR 116 far 0 100 0 - 9.3-10.3 Violated in 13 structures by 0.03 A. Peak 7990 from cnoeabs.peaks (1.91, 1.27, 22.69 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.65: HB2 LYS 119 + QG2 THR 116 OK 65 65 100 100 2.9-3.5 8457=62, 8058/8054=62...(22) HG LEU 58 - QG2 THR 116 far 0 83 0 - 7.2-10.1 HB2 LYS 109 - QG2 THR 116 far 0 71 0 - 9.2-10.5 HB2 LEU 84 - QG2 THR 116 far 0 98 0 - 9.6-11.6 HG LEU 55 - QG2 THR 116 far 0 63 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 7991 from cnoeabs.peaks (2.27, 1.27, 22.69 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.81: HB VAL 120 + QG2 THR 116 OK 76 76 100 100 4.1-4.4 2.1/8054=92, 2.1/8048=89...(14) HG3 GLU 94 + QG2 THR 116 OK 21 99 40 53 3.9-7.9 4.9/8171=33, 8519/7608=9...(7) HB2 CYS 87 - QG2 THR 116 far 10 99 10 - 4.9-6.7 Violated in 14 structures by 0.16 A. Peak 7992 from cnoeabs.peaks (1.46, 1.27, 22.69 ppm; 3.58 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 93 + QG2 THR 116 OK 100 100 100 100 2.1-4.5 7609=71, 3.1/7988=63...(19) HG LEU 93 + QG2 THR 116 OK 63 63 100 100 3.4-4.4 2.1/7988=81, 2.1/8379=71...(17) HG2 LYS 119 + QG2 THR 116 OK 30 100 30 99 4.8-5.6 2.9/7990=49...(22) HG LEU 91 - QG2 THR 116 far 7 71 10 - 3.8-7.1 HB3 LEU 58 - QG2 THR 116 far 0 76 0 - 8.1-10.7 QB ALA 89 - QG2 THR 116 far 0 73 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 7993 from cnoeabs.peaks (1.58, 1.27, 22.69 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 119 + QG2 THR 116 OK 94 95 100 99 3.5-5.8 3.7/7990=63, 3.7/8456=38...(20) HD3 LYS 119 + QG2 THR 116 OK 93 93 100 99 3.4-5.6 3.7/7990=63, 3.7/8456=38...(20) Violated in 0 structures by 0.00 A. Peak 7994 from cnoeabs.peaks (6.79, 1.77, 41.55 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + HB2 LEU 117 OK 100 100 100 100 1.9-4.6 4658/1.8=93, 4661/3.1=87...(21) Violated in 0 structures by 0.00 A. Peak 7995 from cnoeabs.peaks (6.80, 2.23, 41.55 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: HH2 TRP 20 + HB3 LEU 117 OK 95 95 100 100 2.1-3.9 4658=93, 4661/3.1=83...(16) Violated in 0 structures by 0.00 A. Peak 7996 from cnoeabs.peaks (6.79, 1.76, 27.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + HG LEU 117 OK 100 100 100 100 1.9-4.1 4661/2.1=91, 4658/3.0=65...(19) Violated in 0 structures by 0.00 A. Peak 7997 from cnoeabs.peaks (7.30, 1.13, 26.08 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 96 - QD2 LEU 117 far 9 63 15 - 5.4-8.0 HD1 TRP 20 - QD2 LEU 117 far 0 92 0 - 7.1-9.5 Violated in 20 structures by 1.72 A. Peak 7998 from cnoeabs.peaks (7.08, 1.13, 26.08 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 - QD2 LEU 117 far 0 93 0 - 5.4-8.8 HZ PHE 96 - QD2 LEU 117 far 0 100 0 - 6.2-7.6 HE ARG 92 - QD2 LEU 117 far 0 60 0 - 10.0-14.3 Violated in 20 structures by 2.57 A. Peak 7999 from cnoeabs.peaks (6.91, 1.13, 26.08 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.90: HZ3 TRP 20 + QD2 LEU 117 OK 90 90 100 100 2.5-4.9 2.4/4661=85...(16) Violated in 4 structures by 0.07 A. Peak 8000 from cnoeabs.peaks (6.79, 1.13, 26.08 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 20 + QD2 LEU 117 OK 100 100 100 100 1.9-4.2 4661=97, 7996/2.1=52...(20) H VAL 110 - QD2 LEU 117 far 0 99 0 - 8.6-10.3 Violated in 3 structures by 0.06 A. Peak 8003 from cnoeabs.peaks (0.82, 3.99, 57.98 ppm; 3.73 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 93 + HA LEU 117 OK 99 99 100 100 2.6-4.8 7607=99, 8378/8060=61...(20) QD2 LEU 91 + HA LEU 117 OK 92 99 100 92 3.5-4.7 8369/8060=40...(19) QD1 LEU 59 + HA LEU 117 OK 25 85 55 53 3.9-7.9 7084/3.6=20, 7084/3.0=13...(9) HB2 ASN 118 - HA LEU 117 far 0 100 0 - 5.6-6.5 QD2 LEU 55 - HA LEU 117 far 0 71 0 - 5.8-9.2 QD2 LEU 114 - HA LEU 117 far 0 60 0 - 5.8-6.6 QG1 VAL 115 - HA LEU 117 far 0 99 0 - 6.6-7.1 QD1 LEU 111 - HA LEU 117 far 0 68 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8004 from cnoeabs.peaks (0.74, 3.99, 57.98 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HA LEU 117 OK 96 97 100 99 2.8-5.0 2.1/7607=74...(21) QD1 LEU 91 + HA LEU 117 OK 95 100 100 95 1.9-5.0 8053/8060=33...(19) QD1 LEU 114 - HA LEU 117 far 0 83 0 - 7.8-8.4 QD2 LEU 111 - HA LEU 117 far 0 97 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 8005 from cnoeabs.peaks (1.26, 3.99, 57.98 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 116 + HA LEU 117 OK 97 97 100 100 3.4-4.2 8605=96, 7986/8060=79...(14) HG LEU 54 - HA LEU 117 far 0 76 0 - 6.0-7.6 HG13 ILE 124 - HA LEU 117 far 0 83 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (1.38, 3.99, 57.98 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 121 + HA LEU 117 OK 99 99 100 100 2.7-4.1 8093=82, 8084/5159=69...(17) HB3 LEU 93 + HA LEU 117 OK 50 100 50 99 4.7-7.1 4508/7607=80...(17) HG LEU 59 - HA LEU 117 far 4 87 5 - 6.0-8.8 QB ALA 122 - HA LEU 117 far 0 60 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 8007 from cnoeabs.peaks (0.85, 1.77, 41.55 ppm; 4.18 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 114 + HB2 LEU 117 OK 99 100 100 99 3.9-5.1 7958/1.8=81, 7960/3.1=74...(11) QD1 LEU 93 + HB2 LEU 117 OK 64 73 95 91 3.4-5.7 7607/3.0=51, 8009/1.8=20...(17) QD1 LEU 59 + HB2 LEU 117 OK 32 97 45 75 4.8-9.0 7084/3.0=32, 7084=27...(15) QD2 LEU 55 - HB2 LEU 117 far 5 100 5 - 5.5-9.0 QD2 LEU 59 - HB2 LEU 117 far 3 60 5 - 4.7-9.9 QG1 VAL 115 - HB2 LEU 117 far 0 76 0 - 6.1-7.3 QD2 LEU 126 - HB2 LEU 117 far 0 85 0 - 8.3-14.8 Violated in 5 structures by 0.05 A. Peak 8008 from cnoeabs.peaks (0.72, 1.77, 41.55 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 54 + HB2 LEU 117 OK 94 96 100 99 3.3-4.6 8012/3.1=65...(13) QD1 LEU 91 + HB2 LEU 117 OK 57 71 85 94 2.7-6.8 8373/8068=27, ~8003=22...(23) QD1 LEU 114 - HB2 LEU 117 far 15 100 15 - 5.8-6.8 QD2 LEU 111 - HB2 LEU 117 far 0 93 0 - 8.2-10.7 QD1 LEU 84 - HB2 LEU 117 far 0 60 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 8009 from cnoeabs.peaks (0.84, 2.23, 41.55 ppm; 4.38 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 114 + HB3 LEU 117 OK 98 98 100 100 3.7-4.3 7958=93, 7960/3.1=78...(10) QD1 LEU 93 + HB3 LEU 117 OK 90 93 100 97 3.9-5.5 7607/3.0=69, 8007/1.8=25...(16) HB2 ASN 118 + HB3 LEU 117 OK 64 81 95 84 3.9-6.1 4.0/599=58, 4663/4658=25...(7) QD2 LEU 91 + HB3 LEU 117 OK 26 65 45 87 5.3-6.5 ~8004=22, 8003/3.0=21...(16) QD1 LEU 59 - HB3 LEU 117 poor 19 100 25 75 5.5-9.6 7084/3.0=36, 7084/1.8=24...(13) QG1 VAL 115 - HB3 LEU 117 far 0 95 0 - 6.0-6.7 QD2 LEU 55 - HB3 LEU 117 far 0 100 0 - 6.4-9.3 QD2 LEU 126 - HB3 LEU 117 far 0 60 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 8010 from cnoeabs.peaks (0.74, 2.23, 41.55 ppm; 5.23 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 114 + HB3 LEU 117 OK 92 92 100 100 5.5-6.1 2.1/7958=92, 4.0/6239=76...(8) QD2 LEU 93 + HB3 LEU 117 OK 80 90 90 99 4.3-6.8 ~7607=64, 8004/3.0=45...(17) QD1 LEU 91 + HB3 LEU 117 OK 78 100 80 98 3.7-7.5 8004/3.0=44, 8372/3.1=29...(19) QD2 LEU 111 - HB3 LEU 117 far 0 99 0 - 8.3-10.0 HG LEU 111 - HB3 LEU 117 far 0 96 0 - 8.5-9.6 QD1 LEU 84 - HB3 LEU 117 far 0 98 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8011 from cnoeabs.peaks (1.00, 1.76, 27.10 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 58 + HG LEU 117 OK 98 100 100 98 1.9-4.5 7061=67, 7050/7996=50...(14) QD2 LEU 58 + HG LEU 117 OK 92 99 100 94 2.7-4.2 2.1/7061=56...(13) QG1 VAL 18 + HG3 PRO 30 OK 42 55 100 77 2.4-5.5 6364/6649=33...(7) QG1 VAL 120 - HG LEU 117 far 3 60 5 - 5.7-7.0 HB3 LEU 27 - HG3 PRO 30 far 0 68 0 - 6.3-10.9 QG2 THR 95 - HG LEU 117 far 0 65 0 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 8012 from cnoeabs.peaks (0.71, 1.13, 26.08 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 54 + QD2 LEU 117 OK 97 100 100 97 1.8-3.6 4664/4661=40, 3215=35...(19) QD1 LEU 114 + QD2 LEU 117 OK 24 92 30 86 4.5-5.6 2.1/7960=59, 4.0/7941=30...(11) QD2 LEU 111 - QD2 LEU 117 far 0 73 0 - 8.0-9.5 QG1 VAL 66 - QD2 LEU 117 far 0 95 0 - 9.3-11.7 Violated in 1 structures by 0.01 A. Peak 8013 from cnoeabs.peaks (0.21, 1.13, 26.08 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 54 + QD2 LEU 117 OK 99 99 100 100 1.9-4.6 2.1/8012=70...(21) QD2 LEU 21 + QD2 LEU 117 OK 55 68 90 90 3.4-6.4 6411/7960=35, 6412=28...(15) Violated in 1 structures by 0.02 A. Peak 8014 from cnoeabs.peaks (1.38, 1.13, 26.08 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 121 + QD2 LEU 117 OK 99 100 100 100 3.4-4.8 8084/2.1=75, 8093/3.8=46...(18) HB3 LEU 93 - QD2 LEU 117 far 15 100 15 - 4.5-9.1 HG LEU 59 - QD2 LEU 117 far 12 81 15 - 4.9-7.6 HB VAL 110 - QD2 LEU 117 far 0 95 0 - 8.3-9.7 HB2 LEU 111 - QD2 LEU 117 far 0 98 0 - 8.5-9.9 HB2 LEU 27 - QD2 LEU 117 far 0 90 0 - 9.0-12.5 Violated in 6 structures by 0.17 A. Peak 8015 from cnoeabs.peaks (4.30, 1.13, 26.08 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.97: HA LEU 114 + QD2 LEU 117 OK 97 97 100 100 2.4-3.2 7941=94, 5061/7960=62...(11) HB3 SER 113 + QD2 LEU 117 OK 24 99 50 49 3.1-6.9 5085/7960=28, 6238/3.1=8...(8) HB THR 17 - QD2 LEU 117 far 0 76 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 8016 from cnoeabs.peaks (4.30, 1.76, 27.10 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 114 + HG LEU 117 OK 99 99 100 100 3.6-5.3 7941/2.1=91, 6239/3.0=84...(7) HB3 SER 113 - HG LEU 117 far 10 100 10 - 5.2-9.4 HB THR 17 - HG3 PRO 30 far 0 36 0 - 9.3-13.1 HB THR 17 - HG LEU 117 far 0 63 0 - 9.4-11.9 Violated in 2 structures by 0.02 A. Peak 8018 from cnoeabs.peaks (6.80, 3.55, 56.04 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 20 + HA ASN 118 OK 99 99 100 100 3.4-4.6 4657=98, 2.5/4648=81...(14) Violated in 3 structures by 0.03 A. Peak 8019 from cnoeabs.peaks (7.33, 3.55, 56.04 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + HA ASN 118 OK 100 100 100 100 2.4-3.9 4648=100, 2.5/4657=55...(14) Violated in 2 structures by 0.01 A. Peak 8021 from cnoeabs.peaks (1.01, 3.55, 56.04 ppm; 4.52 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 58 + HA ASN 118 OK 98 100 100 98 2.2-4.4 7049/4648=63...(11) QD2 LEU 58 + HA ASN 118 OK 88 95 100 93 3.1-5.9 7048/4657=42...(10) QG1 VAL 120 + HA ASN 118 OK 21 73 30 95 5.7-6.5 3.9/6262=59, 8028/3.6=42...(9) Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (1.13, 3.55, 56.04 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + HA ASN 118 OK 99 100 100 100 3.6-4.8 5926/6262=71...(12) QD2 LEU 117 + HA ASN 118 OK 99 99 100 100 4.2-6.0 4661/4657=74...(21) HB3 LEU 54 - HA ASN 118 far 0 63 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (1.39, 3.55, 56.04 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.98: QG2 THR 121 + HA ASN 118 OK 96 96 100 100 1.9-3.6 8092=85, 5308/6262=67...(16) QB ALA 122 + HA ASN 118 OK 51 73 100 69 3.8-5.6 2.9/1806=61...(3) HG LEU 59 - HA ASN 118 far 0 95 0 - 7.1-9.4 HB3 LEU 93 - HA ASN 118 far 0 99 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (1.78, 3.55, 56.04 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 117 + HA ASN 118 OK 100 100 100 100 3.7-5.7 ~599=62, 7994/4657=55...(24) HG LEU 117 + HA ASN 118 OK 93 93 100 100 3.0-6.1 7996/4657=58...(23) Violated in 0 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.82, 1.88, 32.09 ppm; 4.51 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 115 + HB2 LYS 119 OK 99 99 100 100 4.1-4.6 7967=70, 7965/2.9=68...(13) QD1 LEU 93 + HB2 LYS 119 OK 86 99 90 96 4.5-6.8 7988/8457=72...(6) HB2 ASN 118 + HB2 LYS 119 OK 42 100 50 83 4.6-6.5 5912/1383=65...(6) QD2 LEU 91 - HB2 LYS 119 far 0 99 0 - 6.6-8.2 QD1 LEU 59 - HB2 LYS 119 far 0 85 0 - 8.0-10.5 QD2 LEU 114 - HB2 LYS 119 far 0 60 0 - 8.6-9.4 QD1 LEU 111 - HB2 LYS 119 far 0 68 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8031 from cnoeabs.peaks (1.03, 1.88, 32.09 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + HB2 LYS 119 OK 100 100 100 100 3.0-3.4 8046/1.8=88, 2.1/8032=73...(17) QD1 LEU 58 - HB2 LYS 119 far 0 71 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 8032 from cnoeabs.peaks (1.12, 1.88, 32.09 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 120 + HB2 LYS 119 OK 100 100 100 100 3.9-4.4 1395/611=74, 2.1/8031=74...(15) QD2 LEU 117 - HB2 LYS 119 far 0 96 0 - 6.0-8.1 Violated in 2 structures by 0.00 A. Peak 8033 from cnoeabs.peaks (0.80, 1.94, 32.09 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.83: QD1 ILE 22 + HB3 PRO 30 OK 79 88 90 100 4.8-7.0 6439/3.0=86, 6596/3.0=83...(9) HB2 ASN 118 + HB3 LYS 119 OK 21 73 35 83 5.6-7.4 4.6/1384=68, 8172/2.9=25...(5) QD2 LEU 91 - HB3 LYS 119 far 0 87 0 - 7.1-9.0 Violated in 18 structures by 0.22 A. Peak 8034 from cnoeabs.peaks (1.04, 1.94, 32.09 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 120 + HB3 LYS 119 OK 99 99 100 100 3.4-4.1 8046=90, 8031/1.8=76...(16) HG13 ILE 34 + HB3 PRO 30 OK 54 54 100 100 3.2-5.5 8247/2.3=73, 2.1/6648=62...(19) QG2 THR 33 - HB3 PRO 30 far 0 76 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 8035 from cnoeabs.peaks (1.13, 1.94, 32.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 120 + HB3 LYS 119 OK 97 97 100 100 4.6-5.1 8058/1.8=94, 2.1/8046=84...(11) QD2 LEU 117 - HB3 LYS 119 far 0 100 0 - 7.4-9.3 Violated in 7 structures by 0.05 A. Peak 8036 from cnoeabs.peaks (1.03, 1.60, 28.93 ppm; 4.46 A): 4 out of 5 assignments used, quality = 0.93: QG1 VAL 120 + HD2 LYS 119 OK 69 100 70 98 4.6-6.4 8046/3.7=63, 8031/3.7=56...(9) QG1 VAL 120 + HD3 LYS 119 OK 44 100 45 98 4.5-6.2 8046/3.7=63, 8031/3.7=56...(10) QG2 THR 33 + HD3 LYS 32 OK 40 74 70 78 4.3-6.6 ~6616=31, 4.0/135=22...(9) QG2 THR 33 + HD2 LYS 32 OK 28 74 50 76 3.1-7.7 ~6616=31, 4.0/135=19...(8) HB3 LEU 27 - HD2 LYS 32 far 0 62 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 8037 from cnoeabs.peaks (0.82, 1.60, 28.93 ppm; 4.26 A): 2 out of 18 assignments used, quality = 1.00: QG1 VAL 115 + HD3 LYS 119 OK 98 99 100 99 1.9-4.5 7965/3.0=62, 7966=48...(13) QG1 VAL 115 + HD2 LYS 119 OK 98 99 100 99 1.9-4.5 7965/3.0=62, 7966=49...(13) HB2 ASN 118 - HD3 LYS 119 far 10 100 10 - 5.0-8.1 HB2 ASN 118 - HD2 LYS 119 far 5 100 5 - 5.0-8.3 QD1 LEU 93 - HD2 LYS 119 far 5 99 5 - 5.4-8.7 QD1 LEU 93 - HD3 LYS 119 far 0 99 0 - 5.8-8.4 QD1 ILE 22 - HD2 LYS 32 far 0 69 0 - 6.2-11.4 QD1 ILE 22 - HD3 LYS 32 far 0 69 0 - 7.0-11.8 QD2 LEU 91 - HD2 LYS 119 far 0 99 0 - 8.2-10.8 QD2 LEU 114 - HD3 LYS 119 far 0 60 0 - 8.3-11.0 QD2 LEU 114 - HD2 LYS 119 far 0 60 0 - 8.4-11.0 QD1 LEU 111 - HD2 LYS 119 far 0 68 0 - 8.5-11.3 QD2 LEU 91 - HD3 LYS 119 far 0 99 0 - 8.5-11.3 QD1 LEU 111 - HD3 LYS 119 far 0 68 0 - 8.6-11.4 HG13 ILE 22 - HD2 LYS 32 far 0 83 0 - 9.0-15.5 QD1 LEU 59 - HD3 LYS 119 far 0 85 0 - 9.5-13.5 QD1 LEU 59 - HD2 LYS 119 far 0 85 0 - 9.6-12.8 HG13 ILE 22 - HD3 LYS 32 far 0 83 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 8039 from cnoeabs.peaks (1.03, 2.86, 41.91 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.98: QG1 VAL 120 + HE3 LYS 119 OK 88 100 95 92 4.4-6.0 8046/4.9=45, 8031/4.9=41...(9) QG1 VAL 120 + HE2 LYS 119 OK 83 100 90 92 4.5-5.9 8046/4.9=45, 8031/4.9=41...(9) QD1 LEU 58 - HE2 LYS 119 far 0 71 0 - 8.3-11.9 QD1 LEU 58 - HE3 LYS 119 far 0 71 0 - 8.7-11.6 Violated in 17 structures by 0.07 A. Peak 8040 from cnoeabs.peaks (0.82, 2.86, 41.91 ppm; 3.29 A): 2 out of 14 assignments used, quality = 0.98: QG1 VAL 115 + HE3 LYS 119 OK 85 99 100 86 2.9-4.5 7965/3.9=29, 7968=28...(11) QG1 VAL 115 + HE2 LYS 119 OK 85 99 100 86 1.9-4.2 7965/3.9=29, 7968=28...(10) HB2 ASN 118 - HE2 LYS 119 far 10 100 10 - 4.2-9.3 HB2 ASN 118 - HE3 LYS 119 far 0 100 0 - 5.1-9.3 QD1 LEU 93 - HE3 LYS 119 far 0 99 0 - 5.5-7.7 QD1 LEU 93 - HE2 LYS 119 far 0 99 0 - 6.0-7.4 QD2 LEU 91 - HE3 LYS 119 far 0 99 0 - 8.1-11.4 QD1 LEU 111 - HE2 LYS 119 far 0 68 0 - 8.2-11.2 QD2 LEU 114 - HE2 LYS 119 far 0 60 0 - 8.4-10.6 QD2 LEU 114 - HE3 LYS 119 far 0 60 0 - 8.6-10.9 QD2 LEU 91 - HE2 LYS 119 far 0 99 0 - 8.9-11.0 QD1 LEU 111 - HE3 LYS 119 far 0 68 0 - 9.0-11.7 QD1 LEU 59 - HE3 LYS 119 far 0 85 0 - 9.2-13.2 QD1 LEU 59 - HE2 LYS 119 far 0 85 0 - 10.0-13.1 Violated in 7 structures by 0.02 A. Peak 8041 from cnoeabs.peaks (7.59, 1.12, 21.17 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: H LYS 119 + QG2 VAL 120 OK 100 100 100 100 3.5-4.1 609/1395=75, 8027=73...(14) H ARG 57 - QG2 VAL 120 far 0 100 0 - 8.0-10.2 H SER 113 - QG2 VAL 120 far 0 89 0 - 8.3-9.3 H GLU 56 - QG2 VAL 120 far 0 68 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (8.17, 1.12, 21.17 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: H ASP 123 + QG2 VAL 120 OK 98 99 100 99 4.8-5.1 1809/5296=76...(7) Violated in 4 structures by 0.01 A. Peak 8043 from cnoeabs.peaks (1.29, 4.08, 64.53 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.90: QG2 THR 116 + HA VAL 120 OK 71 71 100 100 4.1-4.9 8440/3.0=71...(14) HG3 LYS 119 + HA VAL 120 OK 65 65 100 100 6.1-6.5 2.9/8045=72, ~612=50...(16) Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (1.39, 4.08, 64.53 ppm; 4.90 A): 3 out of 4 assignments used, quality = 0.99: QG2 THR 121 + HA VAL 120 OK 89 89 100 100 4.6-4.9 5308/3.6=74, 627/1803=67...(12) QB ALA 122 + HA VAL 120 OK 85 85 100 100 4.7-5.5 2.9/1803=77, 3.6/1809=69...(9) HB3 LEU 93 + HA VAL 120 OK 24 97 25 100 5.6-8.3 ~8178=58, ~8378=42...(23) HG LEU 59 - HA VAL 120 far 0 99 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 8045 from cnoeabs.peaks (1.91, 4.08, 64.53 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.65: HB2 LYS 119 + HA VAL 120 OK 65 65 100 100 4.4-4.7 8058/5296=81, ~612=61...(16) HG LEU 58 - HA VAL 120 far 0 83 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 8046 from cnoeabs.peaks (1.93, 1.03, 21.06 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.90: HB3 LYS 119 + QG1 VAL 120 OK 90 90 100 100 3.4-4.1 1.8/8031=62, 612/1394=54...(16) HG LEU 58 - QG1 VAL 120 far 0 100 0 - 6.0-9.3 HB3 GLU 94 - QG1 VAL 120 far 0 68 0 - 6.1-8.6 Violated in 5 structures by 0.03 A. Peak 8047 from cnoeabs.peaks (1.38, 1.03, 21.06 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + QG1 VAL 120 OK 98 100 100 98 2.0-4.4 ~8178=39, 4508/8050=36...(25) QG2 THR 121 + QG1 VAL 120 OK 98 99 100 98 4.2-4.5 8055/2.1=56, 5308/3.9=43...(18) QB ALA 122 - QG1 VAL 120 far 0 60 0 - 5.5-6.1 HG LEU 59 - QG1 VAL 120 far 0 87 0 - 6.1-8.8 Violated in 11 structures by 0.08 A. Peak 8048 from cnoeabs.peaks (1.27, 1.03, 21.06 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 116 + QG1 VAL 120 OK 99 100 100 100 1.7-2.1 7987=82, 8054/2.1=65...(25) HG LEU 54 - QG1 VAL 120 far 0 99 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (0.75, 1.03, 21.06 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 93 + QG1 VAL 120 OK 100 100 100 100 1.9-4.2 7605/2.1=56...(25) QD1 LEU 91 + QG1 VAL 120 OK 97 97 100 99 1.9-4.2 8373=48, 2.1/8370=48...(23) QD2 LEU 111 - QG1 VAL 120 far 0 81 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8050 from cnoeabs.peaks (0.82, 1.03, 21.06 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 93 + QG1 VAL 120 OK 99 99 100 99 1.9-4.4 8378/2.1=66...(25) QD2 LEU 91 + QG1 VAL 120 OK 64 99 65 99 2.6-5.2 8370=63, 8369/2.1=42...(22) QD1 LEU 59 - QG1 VAL 120 far 4 85 5 - 4.3-7.2 QG1 VAL 115 - QG1 VAL 120 far 0 99 0 - 5.9-6.4 HB2 ASN 118 - QG1 VAL 120 far 0 100 0 - 6.2-7.8 QD2 LEU 55 - QG1 VAL 120 far 0 71 0 - 7.2-10.2 QD2 LEU 114 - QG1 VAL 120 far 0 60 0 - 7.7-8.3 Violated in 4 structures by 0.04 A. Peak 8051 from cnoeabs.peaks (0.83, 2.30, 31.75 ppm; 4.39 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 91 + HB VAL 120 OK 96 96 100 100 2.3-5.3 8370/2.1=62, 8369/2.1=61...(22) QD1 LEU 93 + HB VAL 120 OK 90 100 90 100 3.7-7.1 8378/2.1=96, 8050/2.1=57...(21) QD1 LEU 59 - HB VAL 120 poor 14 93 60 25 4.3-7.1 3421/8063=8, 8052/2.1=8...(4) QD2 LEU 55 - HB3 PRO 60 far 7 44 15 - 5.5-8.4 QD1 LEU 59 - HB3 PRO 60 far 0 52 0 - 6.3-8.1 QD2 LEU 55 - HB VAL 120 far 0 83 0 - 8.0-11.4 HB2 ASN 118 - HB VAL 120 far 0 99 0 - 8.4-9.7 QD2 LEU 91 - HB3 PRO 60 far 0 55 0 - 8.7-10.3 QG1 VAL 115 - HB VAL 120 far 0 100 0 - 8.8-9.4 Violated in 5 structures by 0.06 A. Peak 8052 from cnoeabs.peaks (0.82, 1.12, 21.17 ppm; 3.06 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 91 + QG2 VAL 120 OK 98 99 100 99 1.8-3.4 8369=53, 8370/2.1=40...(25) QD1 LEU 93 + QG2 VAL 120 OK 94 99 95 100 1.9-5.2 8378=92, 7988/8054=50...(27) QD1 LEU 59 - QG2 VAL 120 poor 18 85 75 28 2.5-5.3 7084/5157=5, 3421/8087=4...(10) HB2 ASN 118 - QG2 VAL 120 far 0 100 0 - 5.3-6.5 QD2 LEU 55 - QG2 VAL 120 far 0 71 0 - 5.5-8.3 QG1 VAL 115 - QG2 VAL 120 far 0 99 0 - 6.3-6.9 QD2 LEU 114 - QG2 VAL 120 far 0 60 0 - 6.8-7.3 QD1 LEU 111 - QG2 VAL 120 far 0 68 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8053 from cnoeabs.peaks (0.75, 1.12, 21.17 ppm; 3.07 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + QG2 VAL 120 OK 99 99 100 99 1.9-3.9 2.1/8378=61, 7605=53...(29) QD1 LEU 91 + QG2 VAL 120 OK 98 100 100 99 1.8-2.5 2.1/8369=39, 8372=36...(27) QD1 LEU 114 - QG2 VAL 120 far 0 71 0 - 8.3-9.0 QD2 LEU 111 - QG2 VAL 120 far 0 90 0 - 9.4-11.4 QD1 LEU 84 - QG2 VAL 120 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8054 from cnoeabs.peaks (1.27, 1.12, 21.17 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 116 + QG2 VAL 120 OK 100 100 100 100 2.8-3.2 7986=90, 8048/2.1=58...(20) HG LEU 54 - QG2 VAL 120 far 0 95 0 - 6.7-8.1 Violated in 18 structures by 0.11 A. Peak 8055 from cnoeabs.peaks (1.38, 1.12, 21.17 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 121 + QG2 VAL 120 OK 99 100 100 99 1.9-2.2 8087=60, 5308/5926=36...(23) HB3 LEU 93 + QG2 VAL 120 OK 29 99 30 97 2.8-5.6 1.8/8178=53...(20) HG LEU 59 - QG2 VAL 120 poor 13 65 20 - 3.7-6.2 HB3 LEU 59 - QG2 VAL 120 far 0 65 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 8056 from cnoeabs.peaks (1.55, 1.12, 21.17 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.85: HG12 ILE 124 + QG2 VAL 120 OK 85 100 100 85 4.1-4.7 ~8121=53, 8088/8055=43...(4) Violated in 15 structures by 0.11 A. Peak 8057 from cnoeabs.peaks (1.76, 1.12, 21.17 ppm; 4.04 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 117 + QG2 VAL 120 OK 97 99 100 98 3.5-5.1 3.6/8060=63, 5157=46...(16) HB2 LEU 117 + QG2 VAL 120 OK 88 89 100 100 4.0-4.7 3.0/8060=75, 8068/2.1=57...(17) HB2 LEU 91 + QG2 VAL 120 OK 78 78 100 100 3.0-4.6 3.0/8067=49, 3.1/8369=48...(22) Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (1.91, 1.12, 21.17 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.65: HB2 LYS 119 + QG2 VAL 120 OK 65 65 100 100 3.9-4.4 7990/8054=55...(15) HG LEU 58 - QG2 VAL 120 lone 0 83 60 1 3.5-6.8 HG LEU 55 - QG2 VAL 120 far 0 63 0 - 6.9-8.5 HB2 LEU 84 - QG2 VAL 120 far 0 98 0 - 9.7-11.7 Violated in 20 structures by 0.27 A. Peak 8059 from cnoeabs.peaks (3.84, 1.12, 21.17 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 119 + QG2 VAL 120 OK 100 100 100 100 4.7-5.0 3.6/1395=70, 3.0/8058=66...(16) HA THR 116 + QG2 VAL 120 OK 99 99 100 100 4.4-4.7 8061/2.1=90...(17) HA2 GLY 88 - QG2 VAL 120 far 0 63 0 - 6.2-8.7 HA3 GLY 88 - QG2 VAL 120 far 0 73 0 - 6.6-9.1 Violated in 7 structures by 0.01 A. Peak 8060 from cnoeabs.peaks (4.00, 1.12, 21.17 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 117 + QG2 VAL 120 OK 97 97 100 99 1.8-2.7 7607/8378=39, 5136=39...(20) Violated in 0 structures by 0.00 A. Peak 8061 from cnoeabs.peaks (3.84, 1.03, 21.06 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.90: HA THR 116 + QG1 VAL 120 OK 90 95 100 95 3.4-3.6 3.2/8048=49, ~8054=22...(20) HA LYS 119 - QG1 VAL 120 far 0 97 0 - 4.9-5.1 HA3 GLY 88 - QG1 VAL 120 far 0 60 0 - 6.5-8.9 Violated in 20 structures by 0.26 A. Peak 8063 from cnoeabs.peaks (1.39, 2.30, 31.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.98: QG2 THR 121 + HB VAL 120 OK 97 97 100 100 4.0-4.3 8055/2.1=67, 8091=67...(13) HB3 LEU 93 + HB VAL 120 OK 40 100 40 100 3.8-7.2 ~8178=62, ~8378=48...(25) HG LEU 59 - HB VAL 120 far 5 92 5 - 5.5-8.7 QB ALA 122 - HB VAL 120 far 0 68 0 - 6.3-7.0 HG LEU 59 - HB3 PRO 60 far 0 51 0 - 7.6-9.0 QG2 THR 121 - HB3 PRO 60 far 0 56 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 8064 from cnoeabs.peaks (4.39, 1.12, 21.17 ppm; 4.19 A): 3 out of 3 assignments used, quality = 0.98: HB THR 116 + QG2 VAL 120 OK 87 87 100 100 4.0-4.9 2.1/8054=95, ~8048=59...(16) HA THR 121 + QG2 VAL 120 OK 78 78 100 100 3.1-3.6 3.0/5926=69, 3.2/8055=59...(16) HA LEU 93 + QG2 VAL 120 OK 29 99 30 99 5.0-7.6 3.0/8178=69...(14) Violated in 0 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (4.40, 4.08, 64.53 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.96: HA THR 121 + HA VAL 120 OK 96 96 100 100 4.7-4.8 3.6/1803=70...(19) HB THR 116 - HA VAL 120 far 0 63 0 - 6.9-7.4 HA LEU 93 - HA VAL 120 far 0 89 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (4.39, 1.03, 21.06 ppm; 4.07 A): 3 out of 3 assignments used, quality = 0.99: HA THR 121 + QG1 VAL 120 OK 88 89 100 100 5.4-5.5 8065/5291=45...(16) HA LEU 93 + QG1 VAL 120 OK 82 96 90 95 3.7-5.8 ~8178=38, 3.8/8050=38...(13) HB THR 116 + QG1 VAL 120 OK 76 76 100 100 3.5-4.1 2.1/8048=91, 3.0/8061=75...(15) Violated in 0 structures by 0.00 A. Peak 8067 from cnoeabs.peaks (4.52, 1.12, 21.17 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.92: HA LEU 91 + QG2 VAL 120 OK 92 95 100 98 3.0-5.0 4401/8369=54...(9) Violated in 1 structures by 0.02 A. Peak 8068 from cnoeabs.peaks (1.77, 1.03, 21.06 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.73: HB2 LEU 117 + QG1 VAL 120 OK 73 99 75 99 5.0-6.3 ~8060=52, ~6259=43...(15) HG LEU 117 - QG1 VAL 120 far 10 100 10 - 5.7-7.0 Violated in 20 structures by 1.21 A. Peak 8069 from cnoeabs.peaks (7.61, 1.03, 21.06 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.95: H LYS 119 + QG1 VAL 120 OK 95 95 100 100 4.1-4.5 609/1394=74, 8041/2.1=68...(16) Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (8.66, 1.38, 22.16 ppm; 4.18 A): 3 out of 3 assignments used, quality = 1.00: H VAL 120 + QG2 THR 121 OK 99 99 100 100 3.5-4.4 1797/627=69, 619/5308=68...(13) H LEU 117 + QG2 THR 121 OK 96 100 100 97 4.8-5.6 3.0/8093=57, 4.6/8084=44...(11) H LEU 59 + QG2 THR 121 OK 86 97 95 93 4.0-6.1 274/8306=34, 4.9/7062=32...(17) Violated in 0 structures by 0.00 A. Peak 8072 from cnoeabs.peaks (7.33, 1.38, 22.16 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + QG2 THR 121 OK 100 100 100 100 2.8-5.0 4650=100, 2.5/8073=66...(9) Violated in 1 structures by 0.02 A. Peak 8073 from cnoeabs.peaks (6.80, 1.38, 22.16 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 20 + QG2 THR 121 OK 98 99 100 99 4.0-5.6 2.5/4650=80...(8) Violated in 2 structures by 0.04 A. Peak 8076 from cnoeabs.peaks (1.23, 4.41, 62.70 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HG13 ILE 124 + HA THR 121 OK 93 93 100 100 3.4-4.0 8117=93, 2.1/8118=82...(14) HB3 LEU 111 - HA SER 113 far 0 40 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 8077 from cnoeabs.peaks (1.55, 4.41, 62.70 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 124 + HA THR 121 OK 100 100 100 100 2.0-2.4 1.8/8117=81, 2.1/8118=79...(16) HG3 LYS 109 - HA SER 113 far 0 45 0 - 8.8-10.0 HG2 ARG 57 - HA THR 121 far 0 65 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8078 from cnoeabs.peaks (1.01, 4.41, 62.70 ppm; 4.26 A): 3 out of 8 assignments used, quality = 0.97: QG1 VAL 120 + HA THR 121 OK 85 85 100 100 5.4-5.5 3.2/8065=46, ~5926=43...(15) QD2 LEU 58 + HA THR 121 OK 67 87 80 96 4.5-7.1 8748/3.0=59, ~8749=33...(15) QD1 LEU 58 + HA THR 121 OK 42 97 45 97 4.0-6.6 7062/5309=52...(14) QG1 VAL 120 - HA SER 113 far 0 33 0 - 6.0-6.8 QD2 LEU 101 - HA SER 113 far 0 32 0 - 7.8-9.2 QD1 LEU 58 - HA SER 113 far 0 42 0 - 8.0-10.4 QD2 LEU 58 - HA SER 113 far 0 34 0 - 8.7-10.2 QD1 LEU 101 - HA SER 113 far 0 25 0 - 8.9-10.3 Violated in 16 structures by 0.13 A. Peak 8079 from cnoeabs.peaks (0.90, 4.41, 62.70 ppm; 3.68 A): 4 out of 9 assignments used, quality = 0.98: QD1 ILE 124 + HA THR 121 OK 90 90 100 100 2.0-2.5 8118=69, 2.1/8117=55...(14) QD1 LEU 117 + HA THR 121 OK 54 99 65 83 4.4-6.0 8084/5309=47, ~8014=26...(10) QD1 LEU 126 + HA THR 121 OK 52 100 75 70 2.6-7.5 8099/1807=23, ~8081=13...(11) QD2 LEU 59 + HA THR 121 OK 22 81 65 43 2.7-6.5 ~3421=8, ~3413=7...(13) QG2 VAL 115 - HA SER 113 poor 8 31 25 - 4.5-6.0 QD1 LEU 117 - HA SER 113 far 2 44 5 - 4.9-6.7 QD1 LEU 41 - HA SER 113 far 0 21 0 - 8.2-11.3 QD2 LEU 41 - HA SER 113 far 0 38 0 - 8.4-11.1 QD2 LEU 59 - HA SER 113 far 0 31 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 8081 from cnoeabs.peaks (1.60, 4.56, 69.65 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.37: HG LEU 126 + HB THR 121 OK 37 99 80 47 2.4-9.7 2.1/8083=19...(6) HB2 LEU 126 - HB THR 121 poor 16 100 55 29 2.7-10.5 3.1/8083=15, ~8084=7...(4) HB2 LEU 59 - HB THR 121 poor 14 81 25 68 4.9-8.4 6368/8748=29...(15) HB3 LEU 126 - HB THR 121 poor 12 100 40 29 3.8-12.1 3.1/8083=15, ~8084=7...(4) HG2 ARG 57 - HB THR 121 far 0 76 0 - 7.4-11.0 HD3 LYS 119 - HB THR 121 far 0 99 0 - 9.7-11.3 HD2 LYS 119 - HB THR 121 far 0 99 0 - 9.9-11.2 Violated in 14 structures by 0.84 A. Peak 8082 from cnoeabs.peaks (1.00, 4.56, 69.65 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 58 + HB THR 121 OK 98 100 100 98 2.1-4.9 2.1/8748=64, 7062/2.1=52...(15) QD2 LEU 58 + HB THR 121 OK 93 99 95 99 2.6-5.6 8748=84, 2.1/8749=39...(17) QG1 VAL 120 - HB THR 121 far 0 60 0 - 6.6-6.7 Violated in 2 structures by 0.01 A. Peak 8083 from cnoeabs.peaks (0.91, 4.56, 69.65 ppm; 3.82 A): 4 out of 5 assignments used, quality = 0.99: QD1 ILE 124 + HB THR 121 OK 80 81 100 100 2.9-3.9 8119=69, 8120/2.1=48...(18) QD1 LEU 117 + HB THR 121 OK 80 100 85 94 4.1-5.5 8084/2.1=67, ~8014=39...(10) QD1 LEU 126 + HB THR 121 OK 61 100 90 68 1.9-9.1 2.1/8081=31, 8084/2.1=14...(8) QD2 LEU 59 + HB THR 121 OK 24 68 60 59 2.6-6.7 ~3421=13, ~3413=11...(12) QD1 LEU 55 - HB THR 121 far 3 65 5 - 5.1-9.9 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (0.92, 1.38, 22.16 ppm; 2.78 A): 1 out of 9 assignments used, quality = 0.79: QD1 LEU 117 + QG2 THR 121 OK 79 98 100 80 1.8-3.0 2.1/8014=29, 3.8/8093=19...(14) QD1 LEU 126 - QG2 THR 121 poor 17 97 55 32 2.6-8.2 ~8081=9, 8083/2.1=8...(6) QD1 LEU 55 - QG2 THR 121 lone 5 89 30 20 3.2-7.2 4.0/7011=7, 5170/8014=5...(5) QD1 ILE 63 - QG2 THR 121 far 0 76 0 - 7.6-9.5 QG2 VAL 115 - QG2 THR 121 far 0 99 0 - 7.8-8.4 QD2 LEU 41 - QG2 THR 121 far 0 60 0 - 8.8-12.2 QD2 LEU 27 - QG2 THR 121 far 0 100 0 - 8.8-12.0 QD1 LEU 41 - QG2 THR 121 far 0 93 0 - 9.2-11.9 QD1 LEU 27 - QG2 THR 121 far 0 99 0 - 10.0-12.7 Violated in 7 structures by 0.04 A. Peak 8085 from cnoeabs.peaks (0.74, 1.38, 22.16 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 91 + QG2 THR 121 OK 78 100 100 78 1.8-4.5 8371=29, 8372/8055=19...(14) QD2 LEU 93 - QG2 THR 121 poor 16 90 30 58 3.8-6.2 7605/8055=24...(12) QD1 LEU 114 - QG2 THR 121 far 0 92 0 - 7.9-8.8 QG2 ILE 63 - QG2 THR 121 far 0 78 0 - 9.8-11.7 Violated in 3 structures by 0.12 A. Peak 8086 from cnoeabs.peaks (1.02, 1.38, 22.16 ppm; 2.94 A): 3 out of 3 assignments used, quality = 0.99: QD1 LEU 58 + QG2 THR 121 OK 87 92 100 94 1.8-3.7 7062=37, ~8748=23...(21) QG1 VAL 120 + QG2 THR 121 OK 78 93 90 93 4.2-4.5 2.1/8055=43, 3.9/5308=30...(17) QD2 LEU 58 + QG2 THR 121 OK 70 76 100 92 2.0-3.9 2.1/7062=33, 8748/2.1=29...(20) Violated in 0 structures by 0.00 A. Peak 8087 from cnoeabs.peaks (1.11, 1.38, 22.16 ppm; 3.17 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 120 + QG2 THR 121 OK 96 97 100 99 1.9-2.2 8055=75, 5926/5308=36...(23) QD2 LEU 117 + QG2 THR 121 OK 56 78 75 96 3.4-4.8 2.1/8084=57, 8014=35...(18) QG2 THR 62 - QG2 THR 121 far 0 100 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 8088 from cnoeabs.peaks (1.56, 1.38, 22.16 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: HG12 ILE 124 + QG2 THR 121 OK 96 97 100 100 4.0-4.5 2.1/8120=62, 3.2/8115=50...(16) HG2 ARG 57 - QG2 THR 121 far 0 89 0 - 6.6-8.8 Violated in 20 structures by 0.25 A. Peak 8089 from cnoeabs.peaks (1.78, 1.38, 22.16 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 117 + QG2 THR 121 OK 98 100 100 98 3.1-5.4 3.1/8084=59, 3.1/8014=52...(15) HG LEU 117 + QG2 THR 121 OK 92 93 100 99 2.0-4.3 2.1/8084=72, 2.1/8014=64...(14) HB2 PRO 60 - QG2 THR 121 far 0 65 0 - 8.4-10.2 HB3 GLU 56 - QG2 THR 121 far 0 90 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 8090 from cnoeabs.peaks (1.89, 1.38, 22.16 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.93: HB2 LEU 58 + QG2 THR 121 OK 90 92 100 98 2.0-4.8 3.1/7062=50, 1.8/8306=49...(15) HB2 LYS 119 + QG2 THR 121 OK 24 100 35 70 5.2-5.9 8032/8055=42...(5) HG LEU 55 - QG2 THR 121 poor 17 100 35 50 5.2-7.6 3223/7011=18...(8) HB2 ARG 92 - QG2 THR 121 far 0 97 0 - 7.3-11.0 Violated in 5 structures by 0.07 A. Peak 8091 from cnoeabs.peaks (2.28, 1.38, 22.16 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.84: HB VAL 120 + QG2 THR 121 OK 84 85 100 99 4.0-4.3 2.1/8055=71, 4.4/5308=53...(13) HB2 CYS 87 - QG2 THR 121 poor 20 97 60 34 4.7-7.2 7541/8085=24...(5) HG3 GLU 94 - QG2 THR 121 far 0 97 0 - 8.7-13.0 Violated in 7 structures by 0.02 A. Peak 8092 from cnoeabs.peaks (3.54, 1.38, 22.16 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.98: HA ASN 118 + QG2 THR 121 OK 98 98 100 100 1.9-3.6 6262/5308=73...(16) HD2 PRO 60 - QG2 THR 121 poor 19 97 20 - 5.9-7.7 HB2 PHE 83 - QG2 THR 121 far 0 71 0 - 8.1-10.8 HA LEU 51 - QG2 THR 121 far 0 83 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 8093 from cnoeabs.peaks (4.01, 1.38, 22.16 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.83: HA LEU 117 + QG2 THR 121 OK 83 83 100 100 2.7-4.1 8060/8055=60...(16) HA THR 62 - QG2 THR 121 far 0 95 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 8094 from cnoeabs.peaks (8.64, 1.41, 18.59 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.99: H VAL 120 + QB ALA 122 OK 99 99 100 100 4.6-5.2 1797/1402=92...(9) H LEU 117 - QB ALA 122 far 0 90 0 - 7.4-8.6 H ASN 106 - QB ALA 98 far 0 53 0 - 8.2-8.8 H LEU 59 - QB ALA 122 far 0 78 0 - 8.8-11.5 H LEU 59 - QB ALA 89 far 0 42 0 - 9.3-10.7 Violated in 7 structures by 0.03 A. Peak 8095 from cnoeabs.peaks (7.75, 4.27, 53.98 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.71: H ILE 124 + HA ALA 122 OK 63 65 100 97 3.6-4.3 8111=65, 4.6/629=58...(5) H LEU 126 + HA ALA 122 OK 21 60 95 37 3.3-6.3 4.6/8458=36 H LEU 91 - HA ALA 89 poor 15 32 100 45 5.0-5.5 1494/2.9=38, 5784/2.1=7...(4) H ASN 118 - HA ALA 122 far 0 89 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (3.74, 1.41, 18.59 ppm; 4.79 A): 3 out of 4 assignments used, quality = 0.87: HA CYS 87 + QB ALA 89 OK 55 56 100 98 4.8-5.3 430/4.8=60, 1711/2.9=47...(11) HB3 SER 90 + QB ALA 89 OK 54 56 100 97 3.8-4.0 3.0/7571=70, 3.8/438=53...(11) HA3 GLY 86 + QB ALA 89 OK 38 39 100 99 3.0-4.7 7512=59, 1.8/6161=54...(10) HA GLU 73 - QB ALA 98 far 0 58 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 8101 from cnoeabs.peaks (1.40, 2.75, 40.70 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 122 + HB2 ASP 123 OK 89 93 100 96 4.2-5.2 3.6/1407=82, 8103/1.8=43...(5) QG2 THR 121 - HB2 ASP 123 poor 16 78 20 - 6.0-6.6 HB3 LEU 93 - HB2 ASP 123 far 0 90 0 - 8.6-12.2 HG LEU 59 - HB2 ASP 123 far 0 100 0 - 8.6-12.1 Violated in 19 structures by 0.27 A. Peak 8103 from cnoeabs.peaks (1.39, 2.66, 40.70 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 122 + HB3 ASP 123 OK 84 85 100 99 3.9-5.4 3.6/1408=89, 8101/1.8=84...(4) QG2 THR 121 + HB3 ASP 123 OK 61 89 90 77 6.1-6.8 8108/636=41...(4) HB3 LEU 93 - HB3 ASP 123 far 0 97 0 - 8.7-12.1 HG LEU 59 - HB3 ASP 123 far 0 99 0 - 9.4-12.1 Violated in 1 structures by 0.01 A. Peak 8105 from cnoeabs.peaks (1.58, 2.66, 40.70 ppm; 5.28 A): 1 out of 6 assignments used, quality = 0.61: HG12 ILE 124 + HB3 ASP 123 OK 61 68 100 90 4.5-5.0 4.9/636=66, 8100/1408=62 HG LEU 126 - HB3 ASP 123 far 4 89 5 - 4.8-10.2 HD2 LYS 119 - HB3 ASP 123 far 4 87 5 - 6.5-9.9 HB2 LEU 126 - HB3 ASP 123 far 4 73 5 - 6.6-9.4 HD3 LYS 119 - HB3 ASP 123 far 0 85 0 - 7.4-9.4 HB3 LEU 126 - HB3 ASP 123 far 0 71 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 8106 from cnoeabs.peaks (7.67, 0.89, 13.31 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.98: H ALA 122 + QD1 ILE 124 OK 86 87 100 99 5.0-5.5 3.6/8118=79, 4.4/8119=67...(5) H THR 121 + QD1 ILE 124 OK 83 83 100 100 4.1-4.7 3.0/8118=87, 3.9/8121=76...(12) Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (1.42, 4.14, 62.07 ppm; 5.41 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 122 + HA ILE 124 OK 99 99 100 99 6.5-6.8 8107/3.0=88, ~8111=61...(5) QB ALA 98 + HA SER 78 OK 52 62 100 84 5.0-6.4 8536/6114=55...(6) HD2 LYS 65 - HA SER 78 poor 19 39 50 - 5.0-10.3 HD3 LYS 65 - HA SER 78 poor 12 39 30 - 5.7-11.6 HG LEU 59 - HA ILE 124 far 0 89 0 - 7.4-11.4 HB3 LEU 91 - HA ILE 124 far 0 97 0 - 8.4-11.0 HB2 LEU 51 - HA SER 78 far 0 62 0 - 8.6-10.7 HB3 LEU 101 - HA SER 78 far 0 45 0 - 9.9-12.7 Violated in 7 structures by 0.05 A. Peak 8113 from cnoeabs.peaks (1.43, 1.98, 38.44 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.84: QB ALA 122 + HB ILE 124 OK 84 90 100 93 5.6-6.0 8107/1411=85...(3) HG LEU 59 - HB ILE 124 poor 15 65 55 41 4.8-9.6 3416/5371=12, ~5354=10...(7) HB3 LEU 91 - HB ILE 124 far 0 100 0 - 7.7-10.5 Violated in 20 structures by 0.80 A. Peak 8114 from cnoeabs.peaks (1.36, 1.98, 38.44 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.89: QG2 THR 121 + HB ILE 124 OK 89 89 100 100 4.5-5.4 8108/1411=76...(16) HB3 LEU 59 - HB ILE 124 far 0 96 0 - 7.6-11.8 Violated in 12 structures by 0.17 A. Peak 8115 from cnoeabs.peaks (1.38, 0.96, 17.23 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.65: QG2 THR 121 + QG2 ILE 124 OK 65 100 65 99 4.7-5.6 8088/3.2=54, 8120/3.2=47...(16) HG LEU 59 - QG2 ILE 124 poor 9 65 50 27 4.0-8.3 8120/3.2=12, 2.1/5354=8...(6) HB3 LEU 59 - QG2 ILE 124 far 0 65 0 - 6.1-9.7 HB3 LEU 93 - QG2 ILE 124 far 0 99 0 - 9.4-12.3 Violated in 20 structures by 1.40 A. Peak 8117 from cnoeabs.peaks (4.41, 1.24, 27.37 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HA THR 121 + HG13 ILE 124 OK 100 100 100 100 3.4-4.0 8076=77, 8077/1.8=73...(15) Violated in 0 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (4.40, 0.89, 13.31 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HA THR 121 + QD1 ILE 124 OK 96 96 100 100 2.0-2.5 8077/2.1=58, 3.0/8119=57...(16) HA LEU 93 - QD1 ILE 124 far 0 89 0 - 8.2-11.2 HB THR 116 - QD1 ILE 124 far 0 63 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (4.56, 0.89, 13.31 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: HB THR 121 + QD1 ILE 124 OK 100 100 100 100 2.9-3.9 2.1/8120=64, 3.0/8118=60...(19) Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (1.38, 0.89, 13.31 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 121 + QD1 ILE 124 OK 100 100 100 100 2.7-3.5 8088/2.1=60, 2.1/8119=57...(19) HG LEU 59 + QD1 ILE 124 OK 24 65 90 40 2.8-5.8 3416=13, 2.1/3423=8...(9) HB3 LEU 59 - QD1 ILE 124 poor 20 65 30 - 4.7-7.6 HB3 LEU 93 - QD1 ILE 124 far 0 99 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.05, 0.89, 13.31 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 120 - QD1 ILE 124 poor 18 81 35 63 5.0-5.7 ~8056=38, 8047/8120=17...(5) Violated in 20 structures by 1.55 A. Peak 8122 from cnoeabs.peaks (2.75, 4.14, 62.07 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 123 + HA ILE 124 OK 99 100 100 99 4.0-5.2 635/3.0=86, ~636=63...(5) Violated in 1 structures by 0.01 A. Peak 8123 from cnoeabs.peaks (4.41, 1.98, 38.44 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA THR 121 + HB ILE 124 OK 100 100 100 100 2.8-3.8 8125/2.1=80...(15) Violated in 0 structures by 0.00 A. Peak 8124 from cnoeabs.peaks (3.94, 0.96, 17.23 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 125 + QG2 ILE 124 OK 90 90 100 100 3.7-4.6 3.0/640=78, ~639=47...(14) HA2 GLY 125 + QG2 ILE 124 OK 90 90 100 100 3.7-4.9 3.0/640=78, ~639=47...(14) HB THR 62 - QG2 ILE 124 far 0 78 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (4.40, 0.96, 17.23 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: HA THR 121 + QG2 ILE 124 OK 99 99 100 100 4.0-4.5 8118/3.2=70, 8123/2.1=68...(14) Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (4.43, 1.55, 27.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.87: HA THR 121 + HG12 ILE 124 OK 87 87 100 100 2.0-2.4 8077=87, 8117/1.8=73...(16) HA THR 121 - HG2 ARG 57 far 0 42 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (6.89, 7.55, 120.30 ppm; 6.14 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (7.29, 7.12, 131.33 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HZ PHE 40 + QD PHE 40 OK 97 97 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (4.13, 7.25, 130.94 ppm; 4.90 A): 3 out of 7 assignments used, quality = 0.99: HA ALA 98 + QE PHE 96 OK 93 93 100 100 2.6-3.5 7657=70, 1729/4704=53...(25) HB2 SER 113 + QE PHE 96 OK 71 72 100 99 2.1-3.3 ~4708=65, 4707/2.2=45...(18) HA PRO 37 + QE PHE 40 OK 53 53 100 100 5.4-6.2 6699/2.2=80, 5998/4.4=62...(8) HA GLU 28 - QE PHE 40 poor 10 33 30 - 6.0-7.3 HA PHE 83 - QE PHE 96 far 0 82 0 - 6.5-8.1 HA ASN 108 - QE PHE 96 far 0 89 0 - 8.5-9.0 HA3 GLY 25 - QE PHE 40 far 0 45 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (1.27, 7.25, 130.94 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 80 + QE PHE 96 OK 95 95 100 100 2.0-3.1 4711/2.2=59...(29) QD1 ILE 80 + QE PHE 96 OK 94 95 100 100 3.2-4.7 7398/4704=48...(25) HG3 LYS 32 - QE PHE 40 far 3 56 5 - 5.1-11.7 QG2 THR 19 - QE PHE 40 far 0 54 0 - 6.8-8.3 HG LEU 54 - QE PHE 96 far 0 83 0 - 7.7-8.7 QG2 THR 116 - QE PHE 96 far 0 94 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 8135 from cnoeabs.peaks (1.01, 7.25, 130.94 ppm; 4.78 A): 4 out of 9 assignments used, quality = 0.97: QD2 LEU 101 + QE PHE 96 OK 74 74 100 100 1.9-2.6 4729/2.2=92, 3.1/4718=63...(26) QD1 LEU 101 + QE PHE 96 OK 60 60 100 100 3.7-4.5 ~4729=64, 3.1/4718=63...(20) HB3 LEU 27 + QE PHE 40 OK 57 58 100 99 3.4-5.3 3.1/6534=52, ~6535=46...(16) QG1 VAL 18 + QE PHE 40 OK 31 31 100 100 1.9-3.3 ~6351=67, ~4668=64...(16) QD1 LEU 101 - QE PHE 40 far 0 33 0 - 8.2-9.5 QD1 LEU 58 - QE PHE 96 far 0 90 0 - 8.5-10.7 QD2 LEU 58 - QE PHE 96 far 0 78 0 - 9.0-10.7 QD2 LEU 101 - QE PHE 40 far 0 42 0 - 9.0-10.6 QG1 VAL 120 - QE PHE 96 far 0 76 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8136 from cnoeabs.peaks (0.63, 7.25, 130.94 ppm; 4.58 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 51 + QE PHE 96 OK 94 94 100 99 2.8-3.9 4732/2.2=73, 6941=68...(14) QD1 LEU 45 + QE PHE 96 OK 28 74 90 42 4.2-6.4 7876/8408=15...(5) QG2 VAL 26 - QE PHE 40 poor 15 59 25 - 5.5-6.9 QD1 LEU 45 - QE PHE 40 poor 11 42 25 - 4.9-7.1 QD1 LEU 21 - QE PHE 40 poor 9 28 100 33 3.8-5.0 6414/6534=11...(7) QD1 LEU 21 - QE PHE 96 far 0 52 0 - 7.2-8.4 QG1 VAL 26 - QE PHE 40 far 0 51 0 - 8.0-9.1 QG2 VAL 26 - QE PHE 96 far 0 95 0 - 9.1-10.3 QD1 LEU 51 - QE PHE 40 far 0 58 0 - 9.1-10.6 QG1 VAL 26 - QE PHE 96 far 0 86 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8137 from cnoeabs.peaks (0.13, 7.25, 130.94 ppm; 4.85 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 110 + QE PHE 96 OK 94 94 100 100 2.7-3.5 2.1/4727=86, 7857/2.2=73...(29) QD2 LEU 84 + QE PHE 96 OK 94 94 100 100 2.3-2.9 ~4713=60, 7478/2.2=48...(27) QD2 LEU 51 + QE PHE 96 OK 69 69 100 100 2.8-4.5 2.1/4725=84, ~4732=69...(18) QD2 LEU 51 - QE PHE 40 far 0 39 0 - 8.0-9.6 QG1 VAL 110 - QE PHE 40 far 0 59 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (7.19, 6.75, 127.53 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 107 + HZ PHE 107 OK 99 99 100 100 3.8-3.8 3.8=100 QE PHE 40 - HZ PHE 107 far 0 61 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (1.80, 2.89, 39.63 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: HB2 PRO 37 + HB2 PHE 40 OK 96 96 100 100 4.0-6.4 2.3/5998=96, ~6000=74...(9) HB3 GLN 105 + HB2 ASP 100 OK 75 76 100 99 3.5-4.4 7695/3.0=73, ~7696=64...(10) HB2 LYS 32 - HB2 PHE 40 far 0 96 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (2.76, 3.12, 39.63 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 108 - HB3 ASP 100 far 0 57 0 - 7.5-10.0 Violated in 20 structures by 4.44 A. Peak 8150 from cnoeabs.peaks (0.00, 3.12, 39.63 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 110 + HB3 ASP 100 OK 93 93 100 99 3.0-5.1 6743/1.8=76, 7698/498=67...(9) Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (8.60, 2.89, 39.63 ppm; 4.92 A): 0 out of 3 assignments used, quality = 0.00: H VAL 18 - HB2 PHE 40 far 9 92 10 - 6.0-9.7 H ILE 34 - HB2 PHE 40 far 0 94 0 - 7.2-9.1 H SER 29 - HB2 PHE 40 far 0 94 0 - 8.7-11.8 Violated in 20 structures by 1.78 A. Peak 8152 from cnoeabs.peaks (7.19, 0.99, 22.75 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 107 + QD1 LEU 101 OK 100 100 100 100 2.5-3.3 4807=99, 2.2/4794=69...(27) HE ARG 81 - QD1 LEU 101 far 0 99 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 8153 from cnoeabs.peaks (0.55, 1.03, 27.12 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 45 + QD2 LEU 101 OK 99 100 100 99 2.6-4.2 8154/2.1=43, 6921=36...(23) QD2 LEU 77 + QD2 LEU 101 OK 70 87 95 85 4.4-5.6 7419/7418=53...(8) QG1 VAL 50 - QD2 LEU 101 poor 19 96 20 - 5.1-6.6 Violated in 1 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (0.56, 0.99, 22.75 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 45 + QD1 LEU 101 OK 99 99 100 100 3.0-4.6 3.1/6840=65, 3.1/6839=63...(23) QD2 LEU 77 + QD1 LEU 101 OK 43 97 50 90 5.4-6.2 4748/4746=45...(5) QG1 VAL 50 - QD1 LEU 101 far 15 100 15 - 5.5-7.0 Violated in 3 structures by 0.01 A. Peak 8155 from cnoeabs.peaks (2.98, 2.64, 33.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.83: HB3 TYR 102 + HG2 GLN 103 OK 83 83 100 100 2.9-4.7 2.5/7761=91, ~7762=68...(8) Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (1.76, 3.86, 46.42 ppm; 5.35 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLN 42 + HA3 GLY 104 OK 98 100 100 98 3.5-4.7 8157/1.8=71, 3.5/6798=63...(6) HB3 LYS 46 - HA3 GLY 104 far 14 97 15 - 6.6-9.4 HB2 LEU 45 - HA3 GLY 104 far 0 98 0 - 7.7-9.5 HD2 LYS 109 - HA3 GLY 104 far 0 100 0 - 9.0-12.7 HD3 LYS 109 - HA3 GLY 104 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8157 from cnoeabs.peaks (1.76, 3.71, 46.42 ppm; 5.60 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 42 + HA2 GLY 104 OK 99 100 100 99 3.1-4.6 8156/1.8=87, ~6799=71...(5) HB3 LYS 46 - HA2 GLY 104 poor 7 97 25 30 6.6-9.3 2849/8390=23, ~515=8 HB2 LEU 45 - HA2 GLY 104 far 5 98 5 - 7.0-8.6 HD2 LYS 109 - HA2 GLY 104 far 0 100 0 - 7.5-11.2 HD3 LYS 109 - HA2 GLY 104 far 0 100 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 8158 from cnoeabs.peaks (7.19, 1.21, 40.93 ppm; 5.23 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 107 + HB3 LEU 111 OK 100 100 100 100 2.8-3.8 4806=100, 4809/3.1=91...(22) HE ARG 81 + HB2 LEU 77 OK 26 51 55 91 3.0-9.3 8295/1.8=90, 5.0/7355=4 QD TYR 67 - HB2 LEU 77 far 0 51 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 8160 from cnoeabs.peaks (4.33, 0.80, 24.39 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: HB THR 17 + QD1 LEU 111 OK 100 100 100 100 2.5-3.7 2.1/8166=86, 6334=68...(12) HB3 SER 113 - QD1 LEU 111 far 0 63 0 - 6.5-8.2 HA PHE 40 - QD1 LEU 111 far 0 96 0 - 7.6-8.9 HA ASP 100 - QD1 LEU 111 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (4.33, 0.73, 24.77 ppm; 4.18 A): 3 out of 6 assignments used, quality = 0.99: HB THR 17 + QD2 LEU 111 OK 94 100 95 99 3.9-5.8 8160/2.1=75, ~8166=56...(12) HB THR 17 + HG LEU 111 OK 71 76 95 99 3.6-5.7 8160/2.1=74, ~8166=55...(13) HB3 SER 113 + QD2 LEU 93 OK 22 41 70 75 4.7-7.6 ~8525=36, ~7932=23...(8) HB3 SER 113 - QD2 LEU 111 far 0 63 0 - 7.2-9.0 HB3 SER 113 - HG LEU 111 far 0 40 0 - 7.8-8.8 HA PHE 40 - QD2 LEU 111 far 0 96 0 - 8.8-11.1 Violated in 6 structures by 0.08 A. Peak 8162 from cnoeabs.peaks (5.04, 0.80, 24.39 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 17 + QD1 LEU 111 OK 99 100 100 99 3.3-4.1 3.0/8166=73, 2.8/8160=63...(10) Violated in 0 structures by 0.00 A. Peak 8163 from cnoeabs.peaks (5.04, 0.73, 24.77 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: HG1 THR 17 + QD2 LEU 111 OK 98 98 100 100 3.1-5.6 8162/2.1=88, ~8166=57...(12) HG1 THR 17 + HG LEU 111 OK 71 72 100 100 3.6-5.3 8162/2.1=87, ~8166=56...(13) Violated in 1 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (0.13, 0.80, 24.39 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QD1 LEU 111 OK 99 99 100 100 3.4-5.1 4798/7890=81...(15) QD2 LEU 51 + QD1 LEU 111 OK 22 63 85 41 5.6-7.6 7824/7890=20...(5) QD2 LEU 84 - QD1 LEU 111 far 0 99 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (0.13, 0.73, 24.77 ppm; 4.74 A): 3 out of 9 assignments used, quality = 1.00: QG1 VAL 110 + QD2 LEU 111 OK 99 100 100 99 5.3-5.7 7916/4.0=62, 5878/4.7=57...(11) QG1 VAL 110 + HG LEU 111 OK 75 76 100 99 5.2-5.8 7916/4.3=59, 8164/2.1=55...(12) QD2 LEU 84 + QD2 LEU 93 OK 54 77 90 77 4.4-8.1 4237/4238=26...(7) QD2 LEU 51 - QD2 LEU 93 far 0 53 0 - 6.6-9.9 QG1 VAL 110 - QD2 LEU 93 far 0 77 0 - 7.6-10.0 QD2 LEU 51 - QD2 LEU 111 far 0 78 0 - 7.8-9.0 QD2 LEU 51 - HG LEU 111 far 0 52 0 - 7.9-9.4 QD2 LEU 84 - QD2 LEU 111 far 0 100 0 - 9.2-9.9 QD2 LEU 84 - HG LEU 111 far 0 76 0 - 9.9-10.8 Violated in 2 structures by 0.01 A. Peak 8166 from cnoeabs.peaks (1.34, 0.80, 24.39 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.89: QG2 THR 17 + QD1 LEU 111 OK 89 95 100 94 2.0-3.5 2.1/8160=48...(12) QB ALA 43 - QD1 LEU 111 far 0 99 0 - 7.3-8.4 HG3 LYS 119 - QD1 LEU 111 far 0 78 0 - 9.1-11.5 QG2 THR 23 - QD1 LEU 111 far 0 71 0 - 9.2-10.7 Violated in 1 structures by 0.01 A. Peak 8167 from cnoeabs.peaks (1.34, 0.73, 24.77 ppm; 3.49 A): 3 out of 9 assignments used, quality = 0.87: QG2 THR 17 + QD2 LEU 111 OK 61 95 70 92 4.0-5.5 ~8160=33, ~6334=29...(16) QG2 THR 17 + HG LEU 111 OK 55 67 90 92 3.0-5.3 ~8160=32, ~6334=29...(18) HG CYS 87 + QD2 LEU 93 OK 24 39 80 75 2.8-7.5 ~8523=19, 3.4/7546=19...(13) HB3 LEU 59 - QD2 LEU 93 far 0 77 0 - 7.1-10.6 HG3 LYS 119 - QD2 LEU 93 far 0 53 0 - 7.6-10.3 QG2 THR 17 - QD2 LEU 93 far 0 68 0 - 8.2-10.1 QB ALA 43 - QD2 LEU 111 far 0 99 0 - 8.5-10.3 HG3 LYS 119 - QD2 LEU 111 far 0 78 0 - 9.1-12.0 HG3 LYS 119 - HG LEU 111 far 0 52 0 - 9.2-12.3 Violated in 9 structures by 0.22 A. Peak 8168 from cnoeabs.peaks (2.00, 0.92, 22.11 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.80: HG LEU 114 + QG2 VAL 115 OK 80 87 100 92 4.3-4.5 584/5113=51...(11) HB2 LEU 41 - QG2 VAL 115 far 0 92 0 - 7.0-8.7 HB2 MET 11 - QG2 VAL 115 far 0 96 0 - 7.1-11.0 HB2 GLU 94 - QG2 VAL 115 far 0 100 0 - 8.0-11.3 HG LEU 45 - QG2 VAL 115 far 0 68 0 - 8.6-10.1 Violated in 20 structures by 0.17 A. Peak 8169 from cnoeabs.peaks (1.47, 0.92, 22.11 ppm; 4.30 A): 3 out of 9 assignments used, quality = 0.99: QB ALA 14 + QG2 VAL 115 OK 95 99 100 96 4.3-5.5 6306/7977=58...(11) HB3 LEU 114 + QG2 VAL 115 OK 61 63 100 97 3.1-4.6 3.0/8168=63, 4.6/5113=56...(9) HG2 LYS 119 + QG2 VAL 115 OK 41 96 45 95 5.5-6.7 7965/2.1=54, ~7967=36...(11) HB2 LEU 93 - QG2 VAL 115 far 0 99 0 - 8.2-10.2 HG LEU 93 - QG2 VAL 115 far 0 83 0 - 8.6-10.0 HG2 LYS 109 - QG2 VAL 115 far 0 99 0 - 8.7-10.2 HB3 LEU 45 - QG2 VAL 115 far 0 78 0 - 9.3-10.4 HG LEU 24 - QG2 VAL 115 far 0 78 0 - 9.7-11.4 HG LEU 91 - QG2 VAL 115 far 0 89 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (2.86, 1.27, 22.69 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + QG2 THR 116 OK 100 100 100 100 3.1-5.1 4.9/7990=57, 8606=50...(17) HE2 LYS 119 + QG2 THR 116 OK 100 100 100 100 3.5-5.1 4.9/7990=57, 8606=50...(17) Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (8.54, 1.27, 22.69 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H GLU 94 + QG2 THR 116 OK 100 100 100 100 3.0-4.8 7615=92, 464/7988=75...(8) Violated in 6 structures by 0.03 A. Peak 8172 from cnoeabs.peaks (0.81, 1.46, 24.55 ppm; 5.14 A): 2 out of 8 assignments used, quality = 0.98: QG1 VAL 115 + HG2 LYS 119 OK 89 89 100 100 3.0-4.1 7965=88, 7967/2.9=68...(14) HB2 ASN 118 + HG2 LYS 119 OK 81 98 95 87 3.4-6.9 5912/1385=73...(6) QD1 LEU 93 - HG2 LYS 119 far 5 90 5 - 6.4-8.3 QD1 ILE 22 - HG3 LYS 31 far 4 84 5 - 6.3-9.5 QD2 LEU 91 - HG2 LYS 119 far 0 100 0 - 8.3-9.7 QD1 LEU 111 - HG2 LYS 119 far 0 90 0 - 9.1-11.1 QD1 LEU 59 - HG2 LYS 119 far 0 60 0 - 9.3-11.9 HG13 ILE 22 - HG3 LYS 31 far 0 59 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 8174 from cnoeabs.peaks (0.82, 1.32, 24.55 ppm; 5.67 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 115 + HG3 LYS 119 OK 97 97 100 100 2.8-4.9 7965/1.8=96, 7967/2.9=84...(12) HB2 ASN 118 + HG3 LYS 119 OK 88 100 95 93 3.6-7.2 5912/1386=80...(5) QD1 LEU 93 - HG3 LYS 119 far 10 97 10 - 7.0-9.2 QD2 LEU 91 - HG3 LYS 119 far 0 100 0 - 8.4-10.4 QD1 LEU 111 - HG3 LYS 119 far 0 78 0 - 9.1-11.5 QD1 LEU 59 - HG3 LYS 119 far 0 76 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8175 from cnoeabs.peaks (2.37, 2.98, 38.58 ppm; 5.37 A): 2 out of 4 assignments used, quality = 0.99: HG2 GLU 15 + HB2 ASN 12 OK 99 100 100 99 2.0-5.3 3.0/6284=82, ~8176=64...(5) HG2 MET 11 + HB2 ASN 12 OK 35 98 80 45 4.1-7.7 13/4.0=44 HG3 GLN 16 - HB2 ASN 12 poor 11 63 80 22 4.2-7.8 1914/6284=18, 13/4.0=4 HB VAL 18 - HB2 ASN 12 far 0 97 0 - 7.1-9.4 Violated in 0 structures by 0.00 A. Peak 8176 from cnoeabs.peaks (2.25, 2.88, 38.58 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 15 + HB3 ASN 12 OK 99 100 100 99 2.0-4.1 1930/6285=79...(5) HG2 GLU 38 - HB3 ASN 12 far 10 99 10 - 4.8-10.8 HG3 GLU 38 - HB3 ASN 12 lone 3 99 40 7 3.9-10.7 6286/3.5=3, ~6286=2, ~6726=1 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (1.46, 1.12, 21.17 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.84: HB2 LEU 93 + QG2 VAL 120 OK 84 99 85 99 3.7-6.5 3.1/8378=63...(24) HB3 LEU 58 - QG2 VAL 120 poor 16 63 25 - 3.9-6.9 HG2 LYS 119 - QG2 VAL 120 far 0 100 0 - 5.6-6.4 QB ALA 89 - QG2 VAL 120 far 0 85 0 - 7.9-8.5 HG LEU 24 - QG2 VAL 120 far 0 98 0 - 8.6-11.3 HG3 ARG 57 - QG2 VAL 120 far 0 99 0 - 8.9-11.6 Violated in 19 structures by 0.49 A. Peak 8179 from cnoeabs.peaks (1.47, 1.03, 21.06 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 93 + QG1 VAL 120 OK 99 99 100 100 2.6-4.9 8178/2.1=60...(27) HG LEU 93 + QG1 VAL 120 OK 70 83 85 99 2.2-5.6 2.1/8050=48, ~8378=46...(21) HG LEU 91 + QG1 VAL 120 OK 62 89 70 99 2.0-6.0 2.1/8370=51, 2.1/8373=43...(22) HG2 LYS 119 - QG1 VAL 120 far 0 96 0 - 5.3-5.8 HB3 LEU 58 - QG1 VAL 120 far 0 92 0 - 6.5-9.5 HB3 LEU 114 - QG1 VAL 120 far 0 63 0 - 8.9-9.5 Violated in 1 structures by 0.01 A. Peak 8180 from cnoeabs.peaks (7.78, 4.41, 62.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H ILE 124 + HA THR 121 OK 100 100 100 100 3.0-3.6 8110=99, 1414/8117=63...(10) Violated in 0 structures by 0.00 A. Peak 8181 from cnoeabs.peaks (2.29, 4.22, 60.97 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLN 16 + HA SER 13 OK 94 94 100 99 2.4-6.0 1.8/8182=75, 6324=56...(9) HG3 GLU 56 - HA VAL 26 far 0 76 0 - 8.6-11.2 Violated in 7 structures by 0.14 A. Peak 8182 from cnoeabs.peaks (2.39, 4.22, 60.97 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 16 + HA SER 13 OK 99 99 100 100 2.7-5.1 1.8/8181=83, 6325=71...(8) HG2 GLU 15 - HA SER 13 far 7 66 10 - 5.0-7.9 HG2 MET 11 - HA SER 13 lone 0 89 45 1 3.9-8.9 Violated in 3 structures by 0.03 A. Peak 8184 from cnoeabs.peaks (0.17, 3.87, 63.11 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.91: QD1 ILE 34 + HA THR 33 OK 91 94 100 98 4.2-5.4 921/3.6=76, 2.1/6293=35...(10) QD1 ILE 34 - HB2 SER 35 far 14 91 15 - 5.9-8.2 QD1 ILE 34 - HB2 SER 13 far 0 100 0 - 9.9-12.4 Violated in 1 structures by 0.01 A. Peak 8185 from cnoeabs.peaks (1.62, 3.81, 63.22 ppm; 4.77 A): 1 out of 12 assignments used, quality = 0.98: HG2 PRO 30 + HB2 SER 29 OK 98 99 100 98 5.0-5.7 8243/3.0=70, ~6571=55...(6) HD3 LYS 31 - HB2 SER 29 far 5 100 5 - 5.2-9.9 HD3 LYS 31 - HB3 SER 29 far 5 100 5 - 5.4-10.3 HD2 LYS 31 - HB2 SER 29 far 5 100 5 - 5.8-10.7 HG2 PRO 30 - HB3 SER 29 far 5 99 5 - 6.2-6.7 HD2 LYS 31 - HB3 SER 29 far 0 100 0 - 6.7-11.1 HB ILE 34 - HB2 SER 29 far 0 63 0 - 8.2-12.0 HD2 LYS 32 - HB2 SER 29 far 0 98 0 - 8.6-13.5 HD2 LYS 32 - HB3 SER 29 far 0 98 0 - 9.4-14.5 HD3 LYS 32 - HB2 SER 29 far 0 98 0 - 9.5-13.7 HB ILE 34 - HB3 SER 29 far 0 63 0 - 9.8-12.7 HB3 LYS 32 - HB2 SER 29 far 0 83 0 - 9.9-12.1 Violated in 20 structures by 0.46 A. Peak 8186 from cnoeabs.peaks (0.17, 3.81, 63.22 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.31: QD1 ILE 34 + HB2 SER 29 OK 31 96 35 91 5.1-7.9 6644/4.8=52, 6600/4.8=52...(4) QD1 ILE 34 - HB3 SER 29 far 10 96 10 - 6.1-8.2 Violated in 19 structures by 1.66 A. Peak 8187 from cnoeabs.peaks (1.46, 3.85, 60.09 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 14 + HA GLU 15 OK 99 99 100 100 3.6-3.9 27/3.0=68, 6307/8188=48...(15) Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (1.79, 3.85, 60.09 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 37 + HA GLU 15 OK 100 100 100 100 2.6-3.6 6676=96, 1.8/6703=72...(14) HG3 PRO 30 - HA GLU 15 far 0 63 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 8189 from cnoeabs.peaks (2.22, 3.85, 60.09 ppm; 3.42 A): 3 out of 5 assignments used, quality = 1.00: HB3 PRO 37 + HA GLU 15 OK 97 99 100 98 2.1-3.1 1.8/8188=53, 6703=52...(14) HG2 PRO 37 + HA GLU 15 OK 83 85 100 97 3.2-4.5 2.3/8188=48, 2.3/6703=45...(13) HG3 GLU 15 + HA GLU 15 OK 57 57 100 99 2.6-3.6 1.8/1923=64, 4.1=58...(14) HG3 GLU 38 - HA GLU 15 far 0 83 0 - 6.3-9.8 HG2 GLU 38 - HA GLU 15 far 0 85 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 8190 from cnoeabs.peaks (4.03, 2.37, 36.48 ppm; 4.91 A): 3 out of 3 assignments used, quality = 0.99: HD3 PRO 37 + HG2 GLU 15 OK 95 96 100 99 3.2-5.4 2.3/8256=84, 3.0/6317=68...(8) HA GLN 16 + HG2 GLU 15 OK 60 100 60 100 5.8-6.6 3.0/5447=67, ~33=55...(12) HA ALA 14 + HG2 GLU 15 OK 58 97 60 100 5.7-6.7 2.1/6318=80, 3.6/1922=76...(13) Violated in 2 structures by 0.00 A. Peak 8191 from cnoeabs.peaks (4.03, 2.25, 36.48 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 14 + HG3 GLU 15 OK 98 98 100 100 5.2-6.1 2.1/6321=77, 3.6/809=72...(10) HD3 PRO 37 + HG3 GLU 15 OK 88 95 95 98 3.8-6.7 3.0/6322=68, ~8256=58...(8) HA GLN 16 - HG3 GLU 15 far 5 100 5 - 4.1-6.6 Violated in 1 structures by 0.02 A. Peak 8192 from cnoeabs.peaks (7.37, 2.08, 28.51 ppm; 5.45 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 16 + HB2 GLN 16 OK 100 100 100 100 3.5-4.5 4.5=100 HE21 GLN 16 + HB3 GLN 16 OK 100 100 100 100 3.4-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 8194 from cnoeabs.peaks (0.65, 1.33, 22.28 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 21 + QG2 THR 17 OK 99 99 100 100 2.2-3.4 6416=98, 2.1/6407=38...(20) QD1 LEU 45 + QG2 THR 17 OK 50 100 100 50 3.6-4.2 2.1/8283=33, 2.1/6338=9...(7) QG2 VAL 26 - QG2 THR 17 far 4 76 5 - 4.7-5.8 QD1 LEU 51 - QG2 THR 17 far 0 68 0 - 6.3-7.8 QD2 LEU 24 - QG2 THR 17 far 0 92 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (0.51, 0.98, 21.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + QG1 VAL 18 OK 99 99 100 100 2.4-4.5 6634/2.1=86, 3.0/6651=83...(11) Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (4.15, 0.98, 21.91 ppm; 4.95 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 37 + QG1 VAL 18 OK 99 99 100 100 3.4-5.0 8392/2.1=88, 8253=79...(14) HA GLU 56 + QD2 LEU 58 OK 50 74 95 72 4.1-7.3 7070/4.9=49, 3.6/7031=32...(4) HA PHE 83 - QD2 LEU 58 far 9 92 10 - 6.2-9.6 HA GLU 28 - QG1 VAL 18 far 5 99 5 - 6.1-8.3 HA ILE 63 - QD2 LEU 58 far 0 85 0 - 8.2-12.2 HB2 SER 113 - QD2 LEU 58 far 0 92 0 - 8.3-11.0 HA ILE 124 - QD2 LEU 58 far 0 89 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 8197 from cnoeabs.peaks (1.43, 0.23, 23.90 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.82: HG LEU 24 + QD2 LEU 21 OK 82 83 100 100 3.3-4.6 2.1/6415=97, 2.1/6463=34...(9) HB3 LEU 45 - QD2 LEU 21 far 8 83 10 - 6.2-7.5 HB2 LEU 51 - QD2 LEU 21 far 5 97 5 - 5.9-7.6 QB ALA 122 - QD2 LEU 21 far 0 89 0 - 8.3-10.4 HG LEU 59 - QD2 LEU 21 far 0 63 0 - 8.6-10.6 HB3 LEU 101 - QD2 LEU 21 far 0 98 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 8198 from cnoeabs.peaks (1.01, 0.23, 23.90 ppm; 3.57 A): 2 out of 7 assignments used, quality = 0.80: HB3 LEU 27 + QD2 LEU 21 OK 62 99 65 97 3.7-6.7 877/6513=32, 8240=28...(23) QD1 LEU 58 + QD2 LEU 21 OK 48 95 80 64 3.8-6.2 7066/6415=27...(11) QD2 LEU 58 - QD2 LEU 21 poor 11 81 25 55 4.0-6.4 7067/6415=38...(7) QG1 VAL 18 - QD2 LEU 21 far 0 57 0 - 5.5-6.7 QD2 LEU 101 - QD2 LEU 21 far 0 89 0 - 6.7-7.9 QD1 LEU 101 - QD2 LEU 21 far 0 60 0 - 7.2-8.4 QG1 VAL 120 - QD2 LEU 21 far 0 90 0 - 8.3-10.1 Violated in 20 structures by 0.35 A. Peak 8199 from cnoeabs.peaks (4.59, 1.32, 21.20 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 20 + QG2 THR 23 OK 100 100 100 100 2.2-3.3 5986/2.1=91, 1570/858=56...(8) Violated in 0 structures by 0.00 A. Peak 8201 from cnoeabs.peaks (10.20, 1.45, 26.50 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 20 + HG LEU 24 OK 97 97 100 100 2.6-4.2 8202/2.1=95, 6387/2.1=92...(16) Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (10.20, 0.66, 22.40 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 20 + QD2 LEU 24 OK 97 97 100 100 1.9-3.3 6386=94, 6387/2.1=71...(19) Violated in 0 structures by 0.00 A. Peak 8203 from cnoeabs.peaks (10.19, 0.06, 25.16 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.89: HE1 TRP 20 + QD1 LEU 24 OK 89 89 100 100 2.0-3.2 6387=87, 8202/2.1=76...(17) Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (1.92, 0.06, 25.16 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 21 + QD1 LEU 24 OK 100 100 100 100 4.4-5.4 3.1/6415=90, 3.0/6466=83...(19) HG LEU 58 + QD1 LEU 24 OK 97 97 100 100 3.1-5.6 2.1/7067=98, 8507=97...(10) HB ILE 22 - QD1 LEU 24 far 5 96 5 - 6.5-7.3 HB3 LYS 119 - QD1 LEU 24 far 0 78 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8205 from cnoeabs.peaks (1.31, 0.06, 25.16 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: QG2 THR 23 + QD1 LEU 24 OK 99 99 100 100 3.5-4.3 6455=98, 6454/2.1=92...(7) HG LEU 54 + QD1 LEU 24 OK 60 60 100 100 4.0-4.7 2.1/6993=100...(8) QG2 THR 17 + QD1 LEU 24 OK 53 85 100 62 4.7-5.9 6337/6415=35...(4) HG CYS 87 - QD1 LEU 24 far 0 100 0 - 8.1-12.5 HG3 LYS 119 - QD1 LEU 24 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 8206 from cnoeabs.peaks (1.31, 0.66, 22.40 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 23 + QD2 LEU 24 OK 94 95 100 100 1.9-3.9 6454=94, 6455/2.1=55...(10) HG LEU 54 - QD2 LEU 24 far 0 76 0 - 5.6-6.9 QG2 THR 17 - QD2 LEU 24 far 0 71 0 - 6.5-7.8 HG3 LYS 119 - QD2 LEU 24 far 0 90 0 - 9.1-11.4 HG CYS 87 - QD2 LEU 24 far 0 98 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 8207 from cnoeabs.peaks (2.07, 0.66, 22.40 ppm; 5.19 A): 2 out of 7 assignments used, quality = 1.00: HB2 ARG 57 + QD2 LEU 24 OK 100 100 100 100 2.4-4.9 1.8/8209=86, 3.5/6469=71...(21) HG LEU 21 + QD2 LEU 24 OK 54 90 60 100 5.7-7.1 ~6415=78, ~8197=60...(13) HB2 GLU 56 - QD2 LEU 24 far 3 65 5 - 6.7-9.1 HG3 PRO 60 - QD2 LEU 24 far 0 81 0 - 7.2-9.4 HB3 GLN 16 - QD2 LEU 24 far 0 95 0 - 8.5-11.6 HB2 LEU 114 - QD2 LEU 24 far 0 92 0 - 8.6-10.4 HB2 GLN 16 - QD2 LEU 24 far 0 96 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 8208 from cnoeabs.peaks (1.92, 0.66, 22.40 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.97: HG LEU 58 + QD2 LEU 24 OK 97 97 100 100 3.8-6.0 8507/2.1=73, ~7067=73...(12) HB2 LEU 21 + QD2 LEU 24 OK 25 100 25 100 6.1-7.2 ~6415=58, ~6403=54...(22) HB ILE 22 - QD2 LEU 24 poor 15 96 25 62 6.0-7.7 6456/6454=35...(5) Violated in 12 structures by 0.17 A. Peak 8209 from cnoeabs.peaks (1.81, 0.66, 22.40 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 57 + QD2 LEU 24 OK 100 100 100 100 1.9-4.2 3.5/6469=66, 266/6478=62...(20) HB3 GLU 56 - QD2 LEU 24 far 0 87 0 - 7.0-9.4 HB2 PRO 60 - QD2 LEU 24 far 0 99 0 - 7.2-10.1 HG3 ARG 53 - QD2 LEU 24 far 0 89 0 - 8.6-10.3 HG13 ILE 63 - QD2 LEU 24 far 0 97 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (1.75, 2.19, 31.17 ppm; 3.94 A): 1 out of 12 assignments used, quality = 1.00: HB2 ARG 53 + HB VAL 26 OK 100 100 100 100 2.4-4.2 8432=85, 8219/2.1=67...(19) HB2 ARG 53 - HB VAL 49 far 0 81 0 - 5.7-8.1 HG3 PRO 30 - HB3 PRO 37 far 0 67 0 - 6.7-8.4 HB VAL 66 - HB VAL 49 far 0 82 0 - 7.9-9.2 HB2 GLU 75 - HB VAL 49 far 0 43 0 - 7.9-12.4 HB3 LYS 46 - HB VAL 49 far 0 81 0 - 8.0-9.6 HB3 LEU 55 - HB VAL 26 far 0 60 0 - 8.3-9.3 HB2 LEU 45 - HB VAL 49 far 0 79 0 - 8.5-9.9 HB2 LEU 45 - HB VAL 26 far 0 99 0 - 8.8-11.0 HG LEU 117 - HB VAL 26 far 0 90 0 - 9.0-10.9 HG2 GLN 42 - HB3 PRO 37 far 0 74 0 - 9.9-12.1 HB VAL 66 - HB VAL 26 far 0 100 0 - 10.0-12.5 Violated in 2 structures by 0.01 A. Peak 8211 from cnoeabs.peaks (1.91, 0.63, 20.28 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 21 + QG2 VAL 26 OK 96 97 100 99 3.2-3.4 3.8/8230=48, 3.0/8215=42...(22) HB ILE 22 + QG2 VAL 26 OK 26 99 35 75 5.6-6.3 3.0/2253=36...(7) HG LEU 58 - QG2 VAL 26 far 0 89 0 - 6.2-8.7 HB2 GLU 28 - QG2 VAL 26 far 0 97 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 8212 from cnoeabs.peaks (1.02, 0.63, 20.28 ppm; 3.87 A): 3 out of 4 assignments used, quality = 0.97: HB3 LEU 27 + QG2 VAL 26 OK 86 89 100 97 2.3-4.3 4.0/5497=46, 1.8/6517=43...(18) HB3 LEU 21 + QG2 VAL 26 OK 66 68 100 97 1.8-2.0 1.8/8211=47, 3.8/8230=36...(18) QD1 LEU 58 + QG2 VAL 26 OK 36 78 70 65 4.2-7.5 7066/8214=27...(7) QD2 LEU 101 - QG2 VAL 26 far 0 99 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (0.21, 0.63, 20.28 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QG2 VAL 26 OK 98 100 100 98 2.5-3.7 6984=41, 6993/8214=35...(33) QD2 LEU 21 + QG2 VAL 26 OK 77 81 100 96 1.8-2.5 6415/8214=25...(32) Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (0.06, 0.63, 20.28 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + QG2 VAL 26 OK 100 100 100 100 2.8-3.3 3.1/8216=53, 8224/2.1=51...(21) Violated in 0 structures by 0.00 A. Peak 8215 from cnoeabs.peaks (3.38, 0.63, 20.28 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 21 + QG2 VAL 26 OK 98 100 100 98 2.3-3.0 6403/8214=35...(18) HA VAL 50 + QG2 VAL 26 OK 87 99 100 88 2.9-4.8 1626/8231=25, ~8535=20...(14) HB3 PHE 40 - QG2 VAL 26 far 0 60 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 8216 from cnoeabs.peaks (1.20, 0.63, 20.28 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.92: HB3 LEU 24 + QG2 VAL 26 OK 92 92 100 100 2.5-4.0 3.1/8214=66, 8614=46...(21) QG2 VAL 18 - QG2 VAL 26 far 0 100 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 8217 from cnoeabs.peaks (2.03, 0.61, 21.38 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 53 + QG1 VAL 26 OK 99 99 100 100 1.9-2.9 1.8/8219=77, 3.6/6969=55...(24) HB2 GLU 56 + QG1 VAL 26 OK 90 97 100 93 4.4-5.2 259/7032=50...(13) HB2 LEU 55 - QG1 VAL 26 far 0 57 0 - 6.0-6.4 HG3 PRO 60 - QG1 VAL 26 far 0 89 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 8218 from cnoeabs.peaks (1.81, 0.61, 21.38 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: HB3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 2.8-4.6 3.0/8220=50, 7036=47...(26) HG3 ARG 53 + QG1 VAL 26 OK 89 89 100 100 3.9-4.7 3.0/6969=61, 3.0/8219=59...(26) HB3 GLU 56 + QG1 VAL 26 OK 50 87 65 89 5.0-6.2 4.6/7032=37, 1.8/8217=35...(9) HG13 ILE 63 - QG1 VAL 26 far 0 97 0 - 6.8-7.8 HB2 PRO 60 - QG1 VAL 26 far 0 99 0 - 7.5-9.9 HG LEU 41 - QG1 VAL 26 far 0 78 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8219 from cnoeabs.peaks (1.74, 0.61, 21.38 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 53 + QG1 VAL 26 OK 100 100 100 100 1.9-3.3 8210/2.1=72...(21) HB3 LEU 55 - QG1 VAL 26 far 0 76 0 - 6.5-6.9 HG LEU 117 - QG1 VAL 26 far 0 78 0 - 6.7-8.4 HB VAL 66 - QG1 VAL 26 far 0 99 0 - 8.2-10.1 HB2 LEU 45 - QG1 VAL 26 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8220 from cnoeabs.peaks (1.57, 0.61, 21.38 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 57 + QG1 VAL 26 OK 100 100 100 100 2.0-4.5 1041/7032=53, 7040=47...(28) HG12 ILE 63 - QG1 VAL 26 far 0 65 0 - 7.5-8.3 HG LEU 126 - QG1 VAL 26 far 0 83 0 - 8.4-18.2 HB3 LEU 126 - QG1 VAL 26 far 0 63 0 - 9.4-20.3 HB2 LEU 126 - QG1 VAL 26 far 0 65 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 8221 from cnoeabs.peaks (1.47, 0.61, 21.38 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 1.9-5.7 1.8/8220=76...(27) HG LEU 24 + QG1 VAL 26 OK 78 78 100 100 4.3-5.9 2.1/8224=65, ~8214=55...(16) HB3 LEU 58 - QG1 VAL 26 far 0 92 0 - 7.0-8.8 HB3 LEU 114 - QG1 VAL 26 far 0 63 0 - 7.5-9.7 HB3 LEU 45 - QG1 VAL 26 far 0 78 0 - 7.7-10.1 Violated in 2 structures by 0.03 A. Peak 8222 from cnoeabs.peaks (1.13, 0.61, 21.38 ppm; 4.49 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 50 + QG1 VAL 26 OK 97 100 100 97 3.7-5.4 ~8535=46, 6923/2.1=41...(13) HB3 LEU 54 + QG1 VAL 26 OK 81 81 100 100 2.5-3.2 3.0/6506=79, 4.0/8236=52...(19) QD2 LEU 117 + QG1 VAL 26 OK 48 100 85 57 5.3-8.3 8013/8223=24...(7) QG2 VAL 120 - QG1 VAL 26 far 0 96 0 - 8.8-10.5 QG2 THR 62 - QG1 VAL 26 far 0 68 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (0.20, 0.61, 21.38 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 54 + QG1 VAL 26 OK 98 98 100 100 2.8-3.5 3206/6506=58...(30) QD2 LEU 21 + QG1 VAL 26 OK 62 63 100 98 2.9-4.2 8213/2.1=37...(31) Violated in 0 structures by 0.00 A. Peak 8224 from cnoeabs.peaks (0.05, 0.61, 21.38 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + QG1 VAL 26 OK 99 99 100 100 2.7-3.7 8214/2.1=90...(21) Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (3.39, 2.19, 31.17 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: HA VAL 50 + HB VAL 26 OK 100 100 100 100 2.3-3.8 3.2/8535=57...(16) HA LEU 21 + HB VAL 26 OK 97 99 100 99 5.0-5.9 6497/3.9=49, 8215/2.1=48...(16) HA VAL 50 + HB VAL 49 OK 82 82 100 100 4.0-5.5 8279/2.1=81, 3.0/216=75...(12) Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (1.00, 0.61, 21.38 ppm; 4.45 A): 3 out of 6 assignments used, quality = 0.97: QD2 LEU 58 + QG1 VAL 26 OK 77 97 100 80 4.8-5.8 7067/8224=50...(7) QD1 LEU 58 + QG1 VAL 26 OK 65 100 80 81 4.2-7.2 7066/8224=41...(8) HB3 LEU 27 + QG1 VAL 26 OK 64 100 65 98 4.9-6.6 877/4.1=61, 6518/2.1=49...(14) QG1 VAL 18 - QG1 VAL 26 far 0 83 0 - 7.5-8.7 QD2 LEU 101 - QG1 VAL 26 far 0 65 0 - 7.9-9.6 QD1 LEU 101 - QG1 VAL 26 far 0 85 0 - 8.9-10.4 Violated in 3 structures by 0.01 A. Peak 8227 from cnoeabs.peaks (1.14, 0.63, 20.28 ppm; 4.07 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + QG2 VAL 26 OK 94 99 100 95 3.3-4.5 ~8535=38, 8282=37...(14) HB3 LEU 54 + QG2 VAL 26 OK 93 93 100 100 2.0-2.9 3.0/6510=63, 1.8/8239=53...(20) QD2 LEU 117 + QG2 VAL 26 OK 26 99 45 58 5.0-7.9 8013/8213=21...(7) QG2 VAL 120 - QG2 VAL 26 far 0 85 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8228 from cnoeabs.peaks (7.81, 0.63, 20.28 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: H GLY 25 + QG2 VAL 26 OK 99 99 100 100 3.3-4.0 90/2252=80, 6479/5497=61...(19) H LEU 45 - QG2 VAL 26 far 0 76 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (8.10, 0.63, 20.28 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: H LEU 24 + QG2 VAL 26 OK 98 98 100 100 3.9-4.5 6482/2252=61...(17) H LEU 55 + QG2 VAL 26 OK 72 73 100 98 5.2-5.9 3.6/6510=66, 4.6/8231=46...(13) HD22 ASN 79 - QG2 VAL 26 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8230 from cnoeabs.peaks (8.21, 0.63, 20.28 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.96: H LEU 21 + QG2 VAL 26 OK 96 100 100 97 4.3-4.7 3.8/8211=50, 3.0/8215=47...(13) Violated in 0 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (8.95, 0.63, 20.28 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.97: H LEU 54 + QG2 VAL 26 OK 97 97 100 100 3.4-4.1 3.0/6510=73, 8236/2.1=72...(20) Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (7.62, 0.61, 21.38 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: H GLU 56 + QG1 VAL 26 OK 99 100 100 99 4.3-4.9 1635/6505=56...(18) H ARG 57 + QG1 VAL 26 OK 60 60 100 100 3.7-4.6 7032=59, 5.1/8220=47...(21) Violated in 0 structures by 0.00 A. Peak 8233 from cnoeabs.peaks (7.80, 0.61, 21.38 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.93: H GLY 25 + QG1 VAL 26 OK 93 93 100 100 3.6-4.9 8228/2.1=90, 90/4.0=80...(16) H LEU 45 - QG1 VAL 26 far 0 89 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 8234 from cnoeabs.peaks (8.12, 0.61, 21.38 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: H LEU 55 + QG1 VAL 26 OK 100 100 100 100 4.3-4.6 3.6/6506=92, 243/8236=73...(17) HD22 ASN 79 - QG1 VAL 26 far 0 90 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (8.54, 0.61, 21.38 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: H ARG 53 + QG1 VAL 26 OK 100 100 100 100 3.2-4.5 3.0/6505=78...(20) Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (8.96, 0.61, 21.38 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.89: H LEU 54 + QG1 VAL 26 OK 89 89 100 100 2.1-3.2 3.0/6506=78, 8231/2.1=73...(25) Violated in 0 structures by 0.00 A. Peak 8237 from cnoeabs.peaks (8.95, 0.57, 21.11 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.93: H LEU 54 + QG1 VAL 50 OK 91 100 100 91 3.2-4.8 1626/3.2=57...(10) H LEU 54 + QD2 LEU 45 OK 28 77 85 43 5.1-6.8 1625/8426=23...(5) H PHE 107 - QD2 LEU 45 far 0 75 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (2.30, 0.61, 21.38 ppm; 5.60 A): 2 out of 3 assignments used, quality = 0.91: HG3 GLU 56 + QG1 VAL 26 OK 73 97 85 89 6.0-7.6 3.0/8217=44...(5) HB2 LEU 54 + QG1 VAL 26 OK 68 68 100 100 3.2-4.0 3.0/6506=97, 8239/2.1=88...(21) HB3 PRO 60 - QG1 VAL 26 far 0 92 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (2.31, 0.63, 20.28 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.85: HB2 LEU 54 + QG2 VAL 26 OK 85 85 100 100 3.2-4.4 3.0/6510=85, 4.0/8231=63...(19) HG3 GLU 56 - QG2 VAL 26 far 0 100 0 - 8.3-9.7 HG2 GLN 16 - QG2 VAL 26 far 0 99 0 - 9.1-12.4 HB3 PRO 60 - QG2 VAL 26 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (0.23, 1.01, 47.11 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 21 + HB3 LEU 27 OK 94 99 95 100 3.7-6.7 6513/877=66, ~6409=54...(23) QD1 LEU 54 + HB3 LEU 27 OK 21 97 35 62 5.7-8.7 8213/6518=24...(7) Violated in 7 structures by 0.31 A. Peak 8241 from cnoeabs.peaks (0.56, 1.01, 47.11 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 50 + HB3 LEU 27 OK 100 100 100 100 2.5-5.5 8242/1.8=68, 6926/3.0=67...(15) QD2 LEU 45 + HB3 LEU 27 OK 28 97 40 72 4.8-8.4 6528/3.1=32, 6531/3.1=23...(7) HG12 ILE 34 - HB3 LEU 27 far 0 93 0 - 9.5-12.0 Violated in 8 structures by 0.17 A. Peak 8242 from cnoeabs.peaks (0.56, 1.40, 47.11 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 50 + HB2 LEU 27 OK 100 100 100 100 4.0-5.6 6926/3.0=77, 8241/1.8=69...(13) QD2 LEU 45 - HB2 LEU 27 poor 19 97 20 - 6.0-8.1 HG12 ILE 34 - HB2 LEU 27 far 0 93 0 - 8.7-11.8 Violated in 5 structures by 0.06 A. Peak 8243 from cnoeabs.peaks (1.61, 4.43, 56.13 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 30 + HA SER 29 OK 100 100 100 100 4.1-4.3 2.3/6571=92, 2.3/6608=89...(5) HD2 LYS 31 - HA SER 29 far 0 97 0 - 6.5-10.5 HD3 LYS 31 - HA SER 29 far 0 97 0 - 6.6-10.1 HD2 LYS 32 - HA SER 29 far 0 100 0 - 7.2-12.8 HD3 LYS 32 - HA SER 29 far 0 100 0 - 8.3-13.4 HB3 LYS 32 - HA SER 29 far 0 60 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8244 from cnoeabs.peaks (1.87, 4.43, 56.13 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.95: HG12 ILE 22 + HA SER 29 OK 78 78 100 100 3.0-5.5 2.1/6574=98, 3.2/6433=76...(16) HB3 GLU 28 + HA SER 29 OK 75 100 75 100 4.5-6.3 5507/2.9=83, ~107=64...(15) HB3 LYS 31 - HA SER 29 far 0 93 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (1.43, 4.50, 62.52 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from cnoeabs.peaks (0.55, 1.76, 26.76 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: HG12 ILE 34 + HG3 PRO 30 OK 100 100 100 100 2.9-4.7 1.8/6654=95, 6653=95...(20) QD2 LEU 45 - HG LEU 117 far 3 66 5 - 6.1-9.1 QG1 VAL 50 - HG LEU 117 far 0 51 0 - 7.3-10.0 QG1 VAL 50 - HG3 PRO 30 far 0 83 0 - 9.2-11.2 QD2 LEU 45 - HG3 PRO 30 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (1.03, 1.76, 26.76 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.60: HG13 ILE 34 + HG3 PRO 30 OK 60 60 100 100 2.5-4.1 1.8/6653=70, 2.1/6649=69...(19) QG1 VAL 120 - HG LEU 117 far 3 69 5 - 5.7-7.0 QG2 THR 33 - HG3 PRO 30 far 0 87 0 - 6.1-7.4 HB3 LEU 27 - HG3 PRO 30 far 0 65 0 - 6.3-10.9 HB3 LEU 21 - HG LEU 117 far 0 57 0 - 8.0-10.8 QD2 LEU 101 - HG LEU 117 far 0 69 0 - 8.7-11.3 HB3 LEU 21 - HG3 PRO 30 far 0 90 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 8248 from cnoeabs.peaks (0.53, 1.61, 26.76 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.90: HG12 ILE 34 + HG2 PRO 30 OK 90 90 100 100 3.5-5.6 6653/1.8=76, ~6654=71...(21) QD2 LEU 45 - HB3 GLN 42 poor 10 32 30 - 5.8-7.5 Violated in 2 structures by 0.06 A. Peak 8249 from cnoeabs.peaks (1.05, 1.61, 26.76 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.96: HG13 ILE 34 + HG2 PRO 30 OK 95 95 100 100 3.0-4.6 6654/1.8=86, 1.8/8248=77...(20) QD2 LEU 101 + HB3 GLN 42 OK 22 34 65 98 4.6-7.8 ~6787=53, ~7703=47...(14) QG2 THR 33 - HG2 PRO 30 far 5 100 5 - 5.8-7.3 QG1 VAL 120 - HG LEU 126 far 0 54 0 - 8.4-11.4 HB3 LEU 21 - HG2 PRO 30 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8250 from cnoeabs.peaks (2.97, 4.08, 56.62 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 4.6-5.9 3.8/2399=91, 3.8/2400=89...(19) HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 4.9-5.9 3.8/2399=91, 3.8/2400=89...(19) Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (0.96, 0.50, 17.36 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.75: QG1 VAL 18 + QG2 ILE 34 OK 75 76 100 99 2.4-4.5 2.1/6634=72...(10) QD1 LEU 41 - QG2 ILE 34 poor 19 57 65 50 3.8-6.2 8267/6634=32...(6) QD1 LEU 101 - QG2 ILE 34 far 0 73 0 - 9.4-10.4 Violated in 7 structures by 0.10 A. Peak 8253 from cnoeabs.peaks (0.98, 4.14, 65.35 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 18 + HA PRO 37 OK 99 99 100 100 3.4-5.0 2.1/8392=95...(14) QD1 LEU 101 - HA PRO 37 far 0 99 0 - 9.6-10.7 HB3 LEU 27 - HA PRO 37 far 0 60 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.35, 2.21, 31.19 ppm; 4.24 A): 4 out of 8 assignments used, quality = 1.00: HB VAL 18 + HB3 PRO 37 OK 100 100 100 100 3.4-4.6 2.1/8257=60, ~6677=53...(14) HG2 GLU 15 + HB3 PRO 37 OK 93 95 100 98 2.8-5.7 8256/2.3=60, 6317/1.8=59...(9) HB2 LEU 54 + HB VAL 26 OK 53 54 100 99 4.1-5.2 ~6506=43, ~6510=40...(15) HG2 PRO 70 + HB VAL 49 OK 34 48 70 100 3.4-7.0 8280/2.1=77, ~6909=61...(10) HB2 LEU 54 - HB VAL 49 far 0 30 0 - 8.5-9.6 HB2 GLU 82 - HB VAL 49 far 0 41 0 - 9.1-11.3 HG2 MET 11 - HB3 PRO 37 far 0 76 0 - 9.1-13.7 HB3 GLU 82 - HB VAL 49 far 0 41 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8255 from cnoeabs.peaks (2.36, 1.79, 31.19 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: HB VAL 18 + HB2 PRO 37 OK 94 100 95 99 3.8-5.6 2.1/6677=67, ~8392=39...(13) HG2 GLU 15 + HB2 PRO 37 OK 88 98 90 99 3.7-5.7 1.8/6322=58, 8256/2.3=56...(11) HG2 MET 11 - HB2 PRO 37 far 0 85 0 - 8.9-13.7 Violated in 6 structures by 0.06 A. Peak 8256 from cnoeabs.peaks (2.37, 2.20, 27.36 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 15 + HG2 PRO 37 OK 99 100 100 99 3.6-4.7 6317/2.3=62...(10) HB VAL 18 - HG2 PRO 37 far 5 98 5 - 5.8-7.3 HG2 MET 11 - HG2 PRO 37 far 0 97 0 - 7.5-12.7 HG3 GLN 16 - HG2 PRO 37 far 0 57 0 - 7.9-10.3 Violated in 2 structures by 0.02 A. Peak 8257 from cnoeabs.peaks (1.20, 2.21, 31.19 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 18 + HB3 PRO 37 OK 99 99 100 100 2.1-3.2 6677/1.8=77, 8392/2.3=66...(17) HB3 LEU 24 + HB VAL 26 OK 23 60 40 98 5.1-5.9 8216/2.1=66, ~8214=36...(16) QG2 VAL 18 - HB VAL 26 far 0 79 0 - 8.6-10.4 HB3 LEU 111 - HB3 PRO 37 far 0 90 0 - 9.3-10.6 HG2 LYS 32 - HB3 PRO 37 far 0 87 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (7.13, 3.64, 57.53 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 40 + HA LEU 41 OK 99 99 100 100 2.7-4.0 167/3.0=84, 6769/2806=79...(17) Violated in 0 structures by 0.00 A. Peak 8259 from cnoeabs.peaks (7.20, 3.64, 57.53 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.77: QE PHE 40 + HA LEU 41 OK 77 78 100 98 3.8-4.7 2.2/8258=76...(9) QD PHE 107 - HA LEU 41 far 15 97 15 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 8260 from cnoeabs.peaks (0.65, 3.64, 57.53 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HA LEU 41 OK 99 100 100 99 2.5-4.2 6754/2806=45...(17) QD1 LEU 21 + HA LEU 41 OK 94 100 100 94 4.0-4.5 6754/2806=34...(17) QG2 VAL 26 - HA LEU 41 far 0 73 0 - 6.6-7.9 QD1 LEU 51 - HA LEU 41 far 0 65 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 8261 from cnoeabs.peaks (0.65, 1.98, 41.64 ppm; 4.53 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 45 + HB2 LEU 41 OK 100 100 100 100 1.9-2.8 4797/6760=51...(29) QD1 LEU 21 + HB2 LEU 41 OK 92 98 100 94 2.5-5.1 6754/3.1=33, 8260/3.0=32...(17) QD1 LEU 51 - HB2 LEU 41 far 4 76 5 - 5.9-7.7 QG2 VAL 26 - HB2 LEU 41 far 0 83 0 - 6.4-8.5 QD1 LEU 51 - HB2 LEU 55 far 0 42 0 - 6.6-7.8 QG2 VAL 26 - HB2 LEU 55 far 0 47 0 - 7.1-7.8 QD2 LEU 24 - HB2 LEU 55 far 0 50 0 - 7.9-9.7 QD1 LEU 21 - HB2 LEU 55 far 0 61 0 - 8.0-9.1 QD1 LEU 45 - HB2 LEU 55 far 0 64 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (1.45, 0.89, 24.43 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.80: QB ALA 14 + QD2 LEU 41 OK 80 83 100 97 2.0-3.7 8264/2.1=63, 2.1/6755=49...(15) HB3 LEU 45 - QD2 LEU 41 far 0 100 0 - 5.3-7.8 HB2 LEU 51 - QD2 LEU 41 far 0 71 0 - 7.7-10.9 HB3 LEU 101 - QD2 LEU 41 far 0 99 0 - 7.7-11.4 HG LEU 24 - QD2 LEU 41 far 0 100 0 - 8.2-11.1 HD2 LYS 46 - QD2 LEU 41 far 0 95 0 - 9.3-12.4 HG3 ARG 57 - QD2 LEU 41 far 0 78 0 - 9.6-14.4 Violated in 8 structures by 0.06 A. Peak 8264 from cnoeabs.peaks (1.45, 0.93, 24.55 ppm; 3.43 A): 1 out of 15 assignments used, quality = 0.89: QB ALA 14 + QD1 LEU 41 OK 89 90 100 99 1.8-4.5 8263/2.1=69...(21) HB3 LEU 45 - QD1 LEU 27 far 0 70 0 - 5.3-7.8 HB3 LEU 45 - QD1 LEU 41 far 0 100 0 - 5.4-7.8 HB2 LEU 51 - QD1 LEU 27 far 0 35 0 - 6.3-9.0 HG3 ARG 57 - QD1 LEU 27 far 0 54 0 - 7.0-11.0 HG LEU 24 - QD1 LEU 27 far 0 70 0 - 7.2-9.4 QB ALA 14 - QD1 LEU 27 far 0 57 0 - 7.2-9.2 HG LEU 24 - QD1 LEU 41 far 0 100 0 - 7.6-11.5 HB3 LEU 101 - QD1 LEU 41 far 0 97 0 - 7.6-11.0 HB2 LEU 51 - QD1 LEU 41 far 0 60 0 - 8.2-11.9 HG3 LYS 31 - QD1 LEU 27 far 0 60 0 - 9.2-14.4 HD2 LYS 46 - QD1 LEU 41 far 0 98 0 - 9.3-12.5 HD2 LYS 46 - QD1 LEU 27 far 0 66 0 - 9.4-11.6 HB3 LEU 101 - QD1 LEU 27 far 0 65 0 - 9.5-12.4 HG3 ARG 57 - QD1 LEU 41 far 0 87 0 - 9.6-14.8 Violated in 7 structures by 0.28 A. Peak 8265 from cnoeabs.peaks (1.34, 0.93, 24.55 ppm; 3.10 A): 1 out of 11 assignments used, quality = 0.89: QG2 THR 17 + QD1 LEU 41 OK 89 97 100 92 1.9-4.0 6306/8264=30, 45/8729=24...(20) QG2 THR 17 - QD1 LEU 27 far 0 65 0 - 4.8-6.5 QB ALA 43 - QD1 LEU 27 far 0 69 0 - 5.3-6.6 QB ALA 43 - QD1 LEU 41 far 0 100 0 - 5.3-7.1 QG2 THR 23 - QD1 LEU 27 far 0 48 0 - 6.8-8.6 QG2 THR 23 - QD1 LEU 41 far 0 78 0 - 7.4-10.1 HG2 LYS 46 - QD1 LEU 27 far 0 65 0 - 8.7-10.9 HG3 LYS 46 - QD1 LEU 27 far 0 65 0 - 9.2-10.9 HG3 LYS 46 - QD1 LEU 41 far 0 97 0 - 9.5-11.3 HG2 LYS 46 - QD1 LEU 41 far 0 97 0 - 9.7-12.0 HG3 LYS 119 - QD1 LEU 41 far 0 85 0 - 9.9-13.8 Violated in 9 structures by 0.20 A. Peak 8266 from cnoeabs.peaks (1.21, 0.89, 24.43 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 18 + QD2 LEU 41 OK 99 100 100 99 1.7-2.8 8267/2.1=51, 8401/3.1=32...(25) HB3 LEU 111 - QD2 LEU 41 far 0 100 0 - 4.9-6.8 HB3 LEU 24 - QD2 LEU 41 far 0 97 0 - 8.0-12.0 HG2 LYS 32 - QD2 LEU 41 far 0 99 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 8267 from cnoeabs.peaks (1.19, 0.93, 24.55 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.93: QG2 VAL 18 + QD1 LEU 41 OK 93 95 100 98 1.8-3.3 8266/2.1=48, 8397=34...(24) HB3 LEU 111 - QD1 LEU 41 far 12 81 15 - 4.3-7.3 QG2 VAL 18 - QD1 LEU 27 far 0 61 0 - 4.5-6.3 HB3 LEU 24 - QD1 LEU 27 far 0 40 0 - 5.4-8.9 HB3 LEU 24 - QD1 LEU 41 far 0 68 0 - 7.5-12.3 HG2 LYS 32 - QD1 LEU 41 far 0 76 0 - 9.9-16.5 HB3 LEU 111 - QD1 LEU 27 far 0 49 0 - 10.0-12.0 Violated in 2 structures by 0.02 A. Peak 8268 from cnoeabs.peaks (3.13, 1.76, 33.51 ppm; 5.52 A): 2 out of 4 assignments used, quality = 0.85: HB2 PHE 107 + HG2 GLN 42 OK 78 78 100 100 2.0-5.0 ~6780=72, 2.4/6778=67...(10) HB3 CYS 76 + HB3 LYS 46 OK 29 54 65 83 5.3-9.3 4750/4822=69, 7333/4743=46 HB3 ASP 100 - HG2 GLN 42 far 4 89 5 - 6.8-10.4 HB2 PHE 107 - HB3 LYS 46 far 0 49 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 8269 from cnoeabs.peaks (0.89, 1.97, 25.89 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 41 + HG LEU 45 OK 89 100 90 99 3.1-7.2 6754/2.1=54, 2807=30...(23) HB2 GLN 42 - HG LEU 45 far 4 73 5 - 5.7-8.4 HG13 ILE 80 - HG LEU 45 far 0 73 0 - 6.7-10.2 QG1 VAL 49 - HG LEU 45 far 0 97 0 - 6.8-9.8 QG2 VAL 49 - HG LEU 45 far 0 65 0 - 7.8-9.6 QD1 LEU 117 - HG LEU 45 far 0 90 0 - 8.3-11.7 Violated in 13 structures by 0.67 A. Peak 8270 from cnoeabs.peaks (0.95, 1.97, 25.89 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.81: QD1 LEU 41 + HG LEU 45 OK 47 81 60 98 3.4-7.1 2.1/8269=66, ~6754=32...(19) QD1 LEU 27 + HG LEU 45 OK 40 65 90 69 3.3-6.4 ~6528=21, 6531/2.1=16...(10) QD2 LEU 27 + HG LEU 45 OK 39 57 100 69 3.6-5.2 6528/2.1=19, ~6531=15...(12) QG2 VAL 115 - HG LEU 45 far 0 60 0 - 8.6-10.1 QD1 LEU 55 - HG LEU 45 far 0 87 0 - 9.1-12.3 QD1 ILE 63 - HG LEU 45 far 0 96 0 - 9.2-12.1 QG2 THR 95 - HG LEU 45 far 0 78 0 - 9.8-12.8 QG2 ILE 22 - HG LEU 45 far 0 60 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (4.05, 1.75, 33.20 ppm; 5.04 A): 2 out of 7 assignments used, quality = 1.00: HA TYR 102 + HB3 LYS 46 OK 100 100 100 100 3.8-5.3 7747/1.8=81, 6861/3.0=75...(11) HA SER 44 + HB3 LYS 46 OK 85 89 100 96 4.5-5.8 6819/2939=57...(9) HA TYR 102 - HG2 GLN 42 poor 14 71 20 - 5.8-8.4 HA SER 44 - HG2 GLN 42 far 0 57 0 - 8.3-9.8 HA LYS 109 - HG2 GLN 42 far 0 71 0 - 9.2-12.3 HA ALA 14 - HG2 GLN 42 far 0 36 0 - 9.4-11.3 HD3 PRO 37 - HG2 GLN 42 far 0 69 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (4.05, 2.00, 33.20 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: HA TYR 102 + HB2 LYS 46 OK 100 100 100 100 3.3-5.0 7747=87, 6861/3.0=75...(12) HA SER 44 + HB2 LYS 46 OK 72 81 95 94 4.6-6.6 6819/2929=50...(9) HA GLN 16 - HB2 MET 11 far 0 85 0 - 6.8-12.3 HD3 PRO 37 - HB2 MET 11 far 0 95 0 - 7.8-13.2 HA ALA 14 - HB2 MET 11 far 0 63 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (4.05, 1.33, 24.73 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: HA TYR 102 + HG3 LYS 46 OK 97 100 100 98 2.2-3.1 7737=50, 7737/1.8=40...(11) HA TYR 102 + HG2 LYS 46 OK 97 100 100 98 2.3-4.8 7737=50, 7737/1.8=40...(10) HA SER 44 - HG2 LYS 46 far 0 90 0 - 5.9-8.0 HA SER 44 - HG3 LYS 46 far 0 90 0 - 7.1-8.3 HA SER 112 - HG3 LYS 119 far 0 88 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 8274 from cnoeabs.peaks (4.04, 2.54, 41.63 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 102 + HE3 LYS 46 OK 98 99 100 100 3.4-5.4 8574/3.0=66, 7745=52...(11) HA SER 44 - HE3 LYS 46 far 0 60 0 - 7.5-9.5 Violated in 5 structures by 0.07 A. Peak 8275 from cnoeabs.peaks (3.92, 1.33, 24.73 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 43 + HG3 LYS 46 OK 100 100 100 100 4.0-5.4 6805/2.9=80, 6803/2.9=74...(18) HA ALA 43 + HG2 LYS 46 OK 100 100 100 100 4.8-5.9 6805/2.9=80, 6803/2.9=74...(18) HB2 SER 112 - HG3 LYS 119 far 0 58 0 - 9.5-13.0 Violated in 2 structures by 0.00 A. Peak 8276 from cnoeabs.peaks (3.91, 2.54, 41.63 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 43 + HE3 LYS 46 OK 99 99 100 100 4.9-6.6 6803/3.0=78, 6866/3.0=74...(10) HD3 PRO 68 - HE2 LYS 65 lone 3 69 45 10 4.0-8.8 7239/8723=9 HD2 PRO 68 - HE2 LYS 65 lone 3 69 45 10 4.5-8.6 7239/8723=9 Violated in 18 structures by 0.87 A. Peak 8277 from cnoeabs.peaks (8.24, 3.58, 48.06 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: H VAL 49 + HA2 GLY 48 OK 99 99 100 100 2.8-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 8279 from cnoeabs.peaks (3.38, 0.88, 21.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 50 + QG1 VAL 49 OK 100 100 100 100 2.9-3.8 3063/8493=70, 3.0/217=67...(19) HA LEU 21 - QG1 VAL 49 far 0 100 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 8280 from cnoeabs.peaks (2.35, 0.92, 23.68 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 70 + QG2 VAL 49 OK 100 100 100 100 2.1-4.5 1.8/6909=83, 2.3/6906=76...(14) HB3 ASN 118 - QD1 LEU 117 far 12 79 15 - 4.9-6.7 HB2 LEU 54 - QD1 LEU 117 far 6 61 10 - 5.1-6.6 HB3 GLU 82 - QD1 LEU 55 lone 5 85 35 16 4.0-7.7 4.3/7465=11, 3.7/7457=4, 7260=2 HB2 GLU 82 - QD1 LEU 55 far 4 85 5 - 5.2-8.7 HB2 LEU 54 - QD1 LEU 55 far 0 71 0 - 5.7-6.3 HB2 GLU 82 - QG2 VAL 49 far 0 97 0 - 7.0-8.6 HB2 LEU 54 - QG2 VAL 49 far 0 85 0 - 7.2-9.3 HB3 GLU 82 - QG2 VAL 49 far 0 97 0 - 7.6-9.1 HB3 ASN 118 - QD1 LEU 55 far 0 89 0 - 7.8-11.4 HB3 GLU 82 - QD1 LEU 117 far 0 74 0 - 8.6-11.2 HB2 GLU 82 - QD1 LEU 117 far 0 74 0 - 9.8-12.0 Violated in 4 structures by 0.08 A. Peak 8281 from cnoeabs.peaks (0.21, 1.13, 23.11 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.87: QD2 LEU 21 + QG2 VAL 50 OK 80 83 100 96 4.8-6.4 6511/2.1=48...(13) QD1 LEU 54 + QG2 VAL 50 OK 36 100 45 79 6.3-7.6 8213/8227=22...(9) Violated in 4 structures by 0.04 A. Peak 8282 from cnoeabs.peaks (0.65, 1.13, 23.11 ppm; 3.74 A): 3 out of 5 assignments used, quality = 0.94: QG2 VAL 26 + QG2 VAL 50 OK 75 83 100 90 3.3-4.5 ~8535=32, 2.1/6923=31...(13) QD1 LEU 21 + QG2 VAL 50 OK 71 98 100 73 3.6-4.9 ~6511=26, 2.1/8281=23...(10) QD1 LEU 45 + QG2 VAL 50 OK 21 100 25 82 3.5-6.4 2.1/3065=23, ~2903=19...(13) QD1 LEU 51 - QG2 VAL 50 far 4 76 5 - 4.6-6.4 QD2 LEU 24 - QG2 VAL 50 far 0 87 0 - 8.0-9.4 Violated in 6 structures by 0.02 A. Peak 8283 from cnoeabs.peaks (1.32, 0.57, 21.11 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.40: QG2 THR 17 + QD2 LEU 45 OK 40 73 100 55 3.6-4.5 8194/2.1=29, 6338/2.1=15...(8) QG2 THR 17 - QG1 VAL 50 poor 13 97 35 37 4.9-6.2 6337/6511=19...(7) QB ALA 43 - QD2 LEU 45 far 3 66 5 - 5.1-7.0 QB ALA 43 - QG1 VAL 50 far 0 92 0 - 6.3-8.0 QG2 THR 23 - QG1 VAL 50 far 0 100 0 - 7.3-9.3 HG2 LYS 46 - QD2 LEU 45 far 0 73 0 - 7.4-8.5 HG3 LYS 46 - QD2 LEU 45 far 0 73 0 - 7.5-8.4 HG2 LYS 46 - QG1 VAL 50 far 0 97 0 - 7.5-10.3 HG CYS 87 - QD2 LEU 45 far 0 76 0 - 7.7-11.6 QG2 THR 23 - QD2 LEU 45 far 0 78 0 - 8.2-9.9 HG3 LYS 46 - QG1 VAL 50 far 0 97 0 - 8.2-10.6 HB3 LEU 84 - QD2 LEU 45 far 0 74 0 - 8.6-11.6 HG CYS 87 - QG1 VAL 50 far 0 99 0 - 8.7-13.0 Violated in 18 structures by 0.19 A. Peak 8284 from cnoeabs.peaks (1.82, 4.22, 65.82 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 63 + HA CYS 52 OK 100 100 100 100 3.2-4.7 2.1/7146=97, 8311=61...(24) HG3 ARG 53 + HA CYS 52 OK 97 100 100 97 5.4-6.1 3153/3.6=75, 3160/3.0=29...(12) HB3 ARG 57 - HA CYS 52 far 0 96 0 - 8.3-10.3 HB2 PRO 60 - HA CYS 52 far 0 81 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 8285 from cnoeabs.peaks (1.60, 4.22, 65.82 ppm; 5.08 A): 3 out of 7 assignments used, quality = 1.00: HG12 ILE 63 + HA CYS 52 OK 100 100 100 100 4.0-5.7 2.1/7146=99, ~7147=59...(20) HG2 ARG 53 + HA CYS 52 OK 74 100 75 98 5.3-7.1 1013/3.6=79, 1.8/8284=43...(13) HG LEU 51 + HA CYS 52 OK 44 60 75 98 6.4-6.6 ~5609=49, ~5610=49...(9) HB2 LEU 59 - HA CYS 52 far 0 85 0 - 7.4-9.5 HG2 ARG 57 - HA CYS 52 far 0 71 0 - 7.5-11.3 HG3 ARG 81 - HA CYS 52 far 0 71 0 - 9.4-11.4 HG2 ARG 81 - HA CYS 52 far 0 71 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8286 from cnoeabs.peaks (1.60, 3.12, 27.40 ppm; 5.35 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 63 + HB3 CYS 52 OK 100 100 100 100 3.7-6.6 2.1/7151=86, 3.2/7144=83...(20) HG2 ARG 53 + HB3 CYS 52 OK 93 95 100 98 3.9-6.3 1013/4.4=69, 1.8/8287=33...(15) HG2 ARG 57 - HB3 CYS 52 far 0 89 0 - 7.9-12.8 HB2 LEU 59 - HB3 CYS 52 far 0 65 0 - 8.8-12.0 HG3 ARG 81 - HB3 CYS 52 far 0 89 0 - 9.6-12.6 HG2 ARG 81 - HB3 CYS 52 far 0 89 0 - 10.0-12.8 Violated in 2 structures by 0.00 A. Peak 8287 from cnoeabs.peaks (1.82, 3.12, 27.40 ppm; 5.68 A): 3 out of 5 assignments used, quality = 1.00: HG13 ILE 63 + HB3 CYS 52 OK 100 100 100 100 2.2-5.0 2.1/7151=92, 3.2/7144=89...(20) HG3 ARG 53 + HB3 CYS 52 OK 96 97 100 99 3.9-6.1 3153/4.4=78, 1.8/8286=43...(13) HB3 GLU 56 + HB3 CYS 52 OK 21 73 65 44 4.4-8.2 6069/3128=15...(5) HB3 ARG 57 - HB3 CYS 52 far 0 100 0 - 9.0-11.6 HB2 PRO 60 - HB3 CYS 52 far 0 95 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8288 from cnoeabs.peaks (3.38, 1.83, 27.58 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 50 + HG3 ARG 53 OK 97 97 100 100 2.0-5.9 8290/3.0=72, 8291/1.8=72...(14) HA LEU 21 - HG3 ARG 53 far 0 100 0 - 9.1-10.9 HA2 GLY 86 - HB3 ARG 92 far 0 42 0 - 10.0-11.8 Violated in 2 structures by 0.12 A. Peak 8289 from cnoeabs.peaks (3.38, 3.18, 43.53 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 50 + HD2 ARG 53 OK 97 97 100 100 3.9-5.3 8290/1.8=87, 8288/3.0=63...(11) HA LEU 21 - HD2 ARG 53 far 0 100 0 - 8.4-10.9 HA2 GLY 86 - HD2 ARG 81 far 0 28 0 - 8.5-12.2 Violated in 10 structures by 0.15 A. Peak 8290 from cnoeabs.peaks (3.38, 3.10, 43.53 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 50 + HD3 ARG 53 OK 97 97 100 100 2.8-4.3 8289/1.8=66, 6916=54...(13) HA LEU 21 - HD3 ARG 53 far 0 100 0 - 8.5-11.3 Violated in 1 structures by 0.01 A. Peak 8291 from cnoeabs.peaks (3.38, 1.61, 27.58 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 50 + HG2 ARG 53 OK 99 99 100 100 3.3-5.7 8288/1.8=86, 6047/3.0=79...(15) HA LEU 21 - HG2 ARG 53 far 0 100 0 - 9.7-10.7 Violated in 6 structures by 0.13 A. Peak 8292 from cnoeabs.peaks (1.01, 4.06, 57.73 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 58 + HA LEU 55 OK 99 100 100 99 2.9-4.3 7060=70, 3.1/7058=45...(13) QD2 LEU 58 + HA LEU 55 OK 87 95 95 97 1.9-5.4 2.1/7060=58, 3.1/7058=45...(13) QG1 VAL 120 - HA LEU 55 far 0 73 0 - 8.2-10.0 QD2 LEU 101 - HA LEU 55 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8294 from cnoeabs.peaks (7.18, 2.00, 41.36 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.60: QD PHE 107 + HB2 LEU 41 OK 60 63 95 100 4.5-7.1 ~6762=52, 6720/6005=48...(24) Violated in 17 structures by 0.58 A. Peak 8295 from cnoeabs.peaks (7.19, 1.72, 41.36 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HE ARG 81 - HB3 LEU 77 lone 5 93 30 19 2.9-9.7 8158/1.8=14, 5.0/3237=6 QD TYR 67 - HB3 LEU 77 far 0 84 0 - 6.6-8.2 H LYS 65 - HB3 LEU 55 far 0 63 0 - 9.5-10.9 Violated in 16 structures by 1.25 A. Peak 8296 from cnoeabs.peaks (4.81, 1.87, 27.06 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.88: HA TYR 67 + HG3 PRO 68 OK 88 89 100 99 4.1-4.4 8315/1.8=76, 8736/324=61...(9) Violated in 0 structures by 0.00 A. Peak 8297 from cnoeabs.peaks (1.12, 1.88, 26.99 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 62 + HG LEU 55 OK 97 97 100 100 3.4-4.6 7114=97, 7113/3.0=62...(14) QD2 LEU 117 + HG LEU 55 OK 71 90 90 87 4.5-6.6 7009/3223=58...(14) QG2 VAL 120 - HG LEU 55 far 0 100 0 - 6.9-8.5 QG2 VAL 50 - HG3 PRO 68 far 0 79 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 8298 from cnoeabs.peaks (1.34, 1.88, 26.99 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 59 + HG LEU 55 OK 100 100 100 100 2.4-5.1 7080=96, 7116/7114=76...(21) Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (8.33, 4.17, 57.27 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: H THR 62 + HA GLU 56 OK 99 100 100 99 3.9-4.3 7100/7024=68...(14) H CYS 87 - HA GLU 56 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (8.66, 4.17, 57.27 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: H LEU 59 + HA GLU 56 OK 99 99 100 100 3.3-4.0 7070=99, 7081/2.9=66...(10) Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (10.08, 4.17, 57.27 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + HA GLU 56 OK 99 100 100 99 3.5-4.5 278/7024=79, 285/8299=57...(11) Violated in 0 structures by 0.00 A. Peak 8302 from cnoeabs.peaks (8.44, 4.17, 57.27 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: H ILE 63 + HA GLU 56 OK 99 100 100 99 4.3-4.7 1469/8299=65...(9) Violated in 0 structures by 0.00 A. Peak 8303 from cnoeabs.peaks (8.44, 2.31, 35.00 ppm; 5.45 A): 1 out of 3 assignments used, quality = 1.00: H ILE 63 + HG3 GLU 56 OK 100 100 100 100 2.8-4.8 7134=78, 8302/4.0=66...(12) H LEU 51 - HG3 GLU 56 far 0 89 0 - 9.2-11.3 H GLU 82 - HG3 GLU 56 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (1.40, 1.87, 43.52 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.97: QG2 THR 121 + HB2 LEU 58 OK 83 85 100 98 2.0-4.8 8090=53, 7062/3.1=47...(15) HG LEU 59 + HB2 LEU 58 OK 81 99 85 95 4.1-7.1 3410/5646=42, 8414=34...(15) QB ALA 122 - HB2 LEU 58 far 0 89 0 - 5.7-8.6 Violated in 4 structures by 0.03 A. Peak 8305 from cnoeabs.peaks (1.39, 4.25, 56.62 ppm; 4.27 A): 3 out of 5 assignments used, quality = 0.95: QG2 THR 121 + HA LEU 58 OK 75 97 90 87 4.0-5.9 7062/4.0=42, 8090/3.0=42...(6) HG LEU 59 + HA LEU 58 OK 66 93 80 89 4.6-7.0 3410/3.6=46, 8304/3.0=30...(13) HB3 LEU 93 + HA GLU 94 OK 44 68 65 100 4.4-5.8 461/3.0=72, ~459=36...(19) QB ALA 122 - HA LEU 58 far 0 71 0 - 7.2-10.3 QG2 THR 121 - HA GLU 94 far 0 63 0 - 9.9-12.6 Violated in 11 structures by 0.03 A. Peak 8306 from cnoeabs.peaks (1.37, 1.49, 43.52 ppm; 2.95 A): 3 out of 8 assignments used, quality = 0.89: QG2 THR 121 + HB3 LEU 58 OK 73 100 100 74 1.9-3.9 8090/1.8=24, 7062/3.1=23...(9) HB3 LEU 93 + HB2 LEU 93 OK 46 46 100 100 1.8-1.8 1.8=100 HG LEU 59 + HB3 LEU 58 OK 28 57 85 57 2.4-5.5 5.1/274=17, ~7056=10...(10) HB3 LEU 59 - HB3 LEU 58 far 0 73 0 - 5.0-6.2 HB2 LEU 27 - HB2 LEU 24 far 0 32 0 - 5.0-7.6 QG2 THR 121 - HB2 LEU 93 far 0 49 0 - 6.3-9.3 QG2 THR 121 - HB2 LEU 24 far 0 54 0 - 7.1-10.0 HG LEU 59 - HB2 LEU 93 far 0 23 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 8307 from cnoeabs.peaks (4.67, 3.55, 49.63 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 59 + HD2 PRO 60 OK 99 100 100 99 2.1-3.1 3.8=79, 7075/1.8=73...(8) Violated in 0 structures by 0.00 A. Peak 8308 from cnoeabs.peaks (4.67, 3.34, 49.63 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 59 + HD3 PRO 60 OK 99 100 100 100 2.1-3.1 7075=90, 8307/1.8=73...(9) Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (2.00, 0.94, 10.87 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 55 + QD1 ILE 63 OK 97 100 100 97 2.3-3.2 1.8/8310=42, 3231=37...(14) HB3 ARG 53 - QD1 ILE 63 far 0 89 0 - 6.2-7.5 HG2 PRO 60 - QD1 ILE 63 far 0 95 0 - 8.4-9.5 HG2 PRO 68 - QD1 ILE 63 far 0 68 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (1.72, 0.94, 10.87 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 55 + QD1 ILE 63 OK 99 100 100 99 3.4-4.2 1.8/8309=84...(12) HB VAL 66 + QD1 ILE 63 OK 50 63 85 93 4.0-5.8 7138/3518=48...(11) HB2 ARG 53 - QD1 ILE 63 far 0 78 0 - 6.3-8.0 HB2 LEU 91 - QD1 ILE 63 far 0 92 0 - 8.8-10.4 HB3 LEU 77 - QD1 ILE 63 far 0 98 0 - 10.0-11.4 Violated in 5 structures by 0.01 A. Peak 8311 from cnoeabs.peaks (4.21, 1.82, 25.84 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.98: HA CYS 52 + HG13 ILE 63 OK 97 97 100 100 3.2-4.7 7146/2.1=75, ~7147=54...(24) HA VAL 66 + HG13 ILE 63 OK 54 100 55 99 5.7-7.1 ~7138=40, 3664/3.2=40...(14) HA3 GLY 61 - HG13 ILE 63 far 0 89 0 - 6.8-8.7 HA PRO 68 - HG13 ILE 63 far 0 73 0 - 9.6-10.9 HA VAL 26 - HG13 ILE 63 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (4.47, 2.84, 37.85 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.99: HA PRO 70 + HB3 TYR 67 OK 91 97 100 94 3.1-3.4 3.5/7280=35, 2.3/7377=33...(12) HA PRO 70 + HB2 TYR 67 OK 89 97 100 92 4.0-5.0 2.3/7377=33, 2.3/7259=31...(12) HA ARG 71 - HB3 TYR 67 far 0 97 0 - 7.2-8.1 HA ARG 71 - HB2 TYR 67 far 0 97 0 - 7.8-9.0 HA PRO 70 - HB2 ASN 79 far 0 96 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (8.08, 6.79, 117.82 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.92: H SER 78 + QE TYR 67 OK 82 82 100 100 4.0-4.9 7360=91, 1148/7362=82...(10) HD22 ASN 79 + QE TYR 67 OK 57 61 100 94 4.2-6.2 4816/2.2=52...(11) Violated in 0 structures by 0.00 A. Peak 8314 from cnoeabs.peaks (4.81, 3.92, 51.16 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.98: HA TYR 67 + HD3 PRO 68 OK 87 93 100 93 1.9-2.0 3.8=56, 8296/2.3=34...(12) HA TYR 67 + HD2 PRO 68 OK 86 93 100 93 2.4-2.7 3.8=56, 8296/2.3=34...(11) Violated in 0 structures by 0.00 A. Peak 8315 from cnoeabs.peaks (4.80, 1.98, 27.06 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.86: HA TYR 67 + HG2 PRO 68 OK 86 87 100 100 4.1-4.5 8296/1.8=80, 8317/2.3=61...(9) HA PHE 96 - HG LEU 114 far 0 70 0 - 9.6-11.2 Violated in 5 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (4.81, 2.23, 32.13 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA TYR 67 + HB2 PRO 68 OK 97 97 100 100 4.9-5.1 8296/2.3=81, 8315/2.3=79...(8) Violated in 20 structures by 0.14 A. Peak 8318 from cnoeabs.peaks (7.57, 2.24, 33.65 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: H CYS 76 + HB2 PRO 70 OK 99 99 100 100 3.2-5.1 7322=96, 2.9/8320=84...(11) H CYS 52 - HB2 PRO 70 far 0 100 0 - 9.5-11.8 Violated in 1 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (4.36, 2.10, 33.65 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 76 + HB3 PRO 70 OK 100 100 100 100 2.3-5.4 8320/1.8=87, 7326/2.3=79...(15) Violated in 1 structures by 0.02 A. Peak 8320 from cnoeabs.peaks (4.37, 2.24, 33.65 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.88: HA CYS 76 + HB2 PRO 70 OK 88 90 100 97 2.4-5.1 2.9/7322=50, 7326/2.3=49...(15) Violated in 5 structures by 0.08 A. Peak 8321 from cnoeabs.peaks (4.37, 2.35, 28.63 ppm; 5.02 A): 3 out of 5 assignments used, quality = 0.99: HA CYS 76 + HG2 PRO 70 OK 96 96 100 100 2.9-5.6 8320/2.3=90, 7326/1.8=81...(16) HA GLN 105 + HB2 GLN 103 OK 61 70 100 88 4.4-5.4 ~7781=57, ~7766=40...(7) HA ASP 100 + HB2 GLN 103 OK 41 59 100 70 3.7-5.8 1737/4.0=57, 2.9/789=15...(5) HA CYS 76 - HB2 GLU 82 far 0 92 0 - 8.4-9.2 HA CYS 76 - HB3 GLU 82 far 0 92 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 8322 from cnoeabs.peaks (4.18, 3.61, 49.41 ppm; 5.22 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 68 + HD2 PRO 70 OK 100 100 100 100 3.3-3.6 320/7244=83, 7224=80...(8) HA SER 78 - HD2 PRO 70 far 0 92 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 8323 from cnoeabs.peaks (2.84, 3.61, 49.41 ppm; 5.14 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + HD2 PRO 70 OK 99 100 100 99 3.1-4.5 7377/3.0=36, 8312/3.6=34...(20) HB3 TYR 67 + HD2 PRO 70 OK 99 100 100 99 2.5-3.6 7377/3.0=36, 7461/2.3=35...(19) HB2 ASN 79 - HD2 PRO 70 far 10 100 10 - 6.4-8.2 HB2 CYS 76 - HD2 PRO 70 far 0 71 0 - 6.7-9.0 HG CYS 52 - HD2 PRO 70 far 0 99 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (1.94, 3.46, 49.41 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: HB3 GLU 69 + HD3 PRO 70 OK 99 99 100 100 4.5-4.9 4.8=89, 3.0/7266=86...(13) Violated in 13 structures by 0.13 A. Peak 8326 from cnoeabs.peaks (1.84, 3.46, 49.41 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 69 + HD3 PRO 70 OK 97 97 100 100 4.3-4.6 4.8=100 HG3 PRO 68 + HD3 PRO 70 OK 26 71 40 91 5.6-7.1 324/7243=53, 3.8/7225=51...(5) HG3 ARG 53 - HD3 PRO 70 far 0 90 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 8327 from cnoeabs.peaks (1.85, 3.61, 49.41 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 69 + HD2 PRO 70 OK 93 93 100 100 5.0-5.1 4.8=100 HG3 PRO 68 + HD2 PRO 70 OK 75 81 100 93 4.7-6.1 324/7244=64, 3.8/8322=52...(5) HG3 ARG 53 - HD2 PRO 70 far 0 83 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 8328 from cnoeabs.peaks (2.58, 2.04, 28.63 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.67: HB3 ASP 47 + HG3 PRO 70 OK 67 95 75 94 3.4-7.3 1.8/6872=84, ~6871=64 HE2 LYS 65 - HG3 PRO 70 far 0 85 0 - 8.8-12.9 Violated in 18 structures by 1.12 A. Peak 8329 from cnoeabs.peaks (7.19, 3.58, 59.35 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.97: QD TYR 67 + HA GLU 75 OK 97 97 100 100 2.2-3.9 4686=97, 2.2/4693=82...(19) HE ARG 81 - HA GLU 75 far 0 99 0 - 6.6-13.1 H LYS 65 - HA GLU 75 far 0 71 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (6.79, 3.58, 59.35 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HA GLU 75 OK 100 100 100 100 2.0-3.7 4693=97, 2.2/4686=79...(16) Violated in 0 structures by 0.00 A. Peak 8331 from cnoeabs.peaks (7.21, 1.81, 35.98 ppm; 4.85 A): 3 out of 9 assignments used, quality = 0.99: QD TYR 67 + HG2 GLU 75 OK 98 98 100 100 4.1-5.4 2.2/4697=84, 4686/3.6=70...(16) QD TYR 102 + HG3 GLU 73 OK 57 57 100 99 2.7-5.7 ~4757=51, ~4756=50...(10) QD TYR 102 + HG2 GLU 73 OK 32 59 55 99 4.0-6.8 ~4757=51, ~4756=50...(10) QD TYR 102 - HG2 GLU 75 far 0 93 0 - 7.9-10.1 HE ARG 81 - HG3 GLU 73 far 0 36 0 - 8.3-15.9 HE ARG 81 - HG2 GLU 73 far 0 38 0 - 8.7-16.3 QD TYR 67 - HG3 GLU 73 far 0 63 0 - 8.9-10.6 QD TYR 67 - HG2 GLU 73 far 0 65 0 - 9.1-10.4 HE ARG 81 - HG2 GLU 75 far 0 65 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (7.20, 1.45, 30.37 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 67 + HB3 GLU 75 OK 100 100 100 100 1.9-4.6 4686/3.0=81, 8333/1.8=65...(23) QD TYR 102 - HB3 GLU 75 far 0 68 0 - 8.4-10.6 HE ARG 81 - HB3 GLU 75 far 0 92 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (7.21, 1.78, 30.37 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.98: QD TYR 67 + HB2 GLU 75 OK 98 98 100 100 3.0-4.6 4686/3.0=85, 8332/1.8=80...(24) QD TYR 102 - HB2 GLU 75 far 0 93 0 - 7.8-9.8 HE ARG 81 - HB2 GLU 75 far 0 65 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (9.11, 1.45, 30.37 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.97: H ARG 71 + HB3 GLU 75 OK 97 97 100 100 2.2-5.8 7279=97, 8415/3.0=76...(13) Violated in 1 structures by 0.05 A. Peak 8335 from cnoeabs.peaks (9.10, 1.78, 30.37 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: H ARG 71 + HB2 GLU 75 OK 100 100 100 100 2.0-4.6 7279/1.8=90, 8415/3.0=80...(12) Violated in 0 structures by 0.00 A. Peak 8337 from cnoeabs.peaks (6.80, 1.81, 35.98 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.97: QE TYR 67 + HG2 GLU 75 OK 97 97 100 100 3.6-5.9 4697=95, 4693/3.6=78...(12) QE TYR 67 - HG2 GLU 73 far 0 63 0 - 9.0-10.7 QE TYR 67 - HG3 GLU 73 far 0 61 0 - 9.2-11.0 Violated in 4 structures by 0.06 A. Peak 8338 from cnoeabs.peaks (7.80, 4.36, 62.51 ppm; 4.84 A): 0 out of 2 assignments used, quality = 0.00: HD21 ASN 99 - HA CYS 76 far 0 73 0 - 9.9-13.8 H LEU 45 - HA CYS 76 far 0 89 0 - 9.9-11.7 Violated in 20 structures by 5.13 A. Peak 8339 from cnoeabs.peaks (1.25, 2.82, 27.90 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.97: HG LEU 77 + HB2 CYS 76 OK 91 95 100 96 2.9-5.0 1142/364=79...(5) QD1 ILE 80 + HB2 CYS 76 OK 67 78 100 86 3.7-5.4 7416=41, 7754/4752=33...(6) QG2 ILE 80 - HB2 CYS 76 far 8 81 10 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 8340 from cnoeabs.peaks (2.16, 3.84, 57.64 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 80 + HA LEU 77 OK 100 100 100 100 2.3-3.8 2.1/7411=100...(12) HB VAL 49 - HA LEU 77 far 0 65 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8341 from cnoeabs.peaks (7.79, 2.84, 37.82 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.78: H GLY 48 + HB2 ASN 79 OK 78 78 100 100 4.6-5.9 6876=76, 3.0/7375=57...(15) H GLY 48 - HB2 TYR 67 far 0 77 0 - 7.2-9.0 H GLY 48 - HB3 TYR 67 far 0 77 0 - 8.5-10.4 H LEU 45 - HB2 ASN 79 far 0 100 0 - 9.6-11.6 Violated in 13 structures by 0.34 A. Peak 8342 from cnoeabs.peaks (1.42, 1.27, 14.08 ppm; 3.42 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 98 + QD1 ILE 80 OK 100 100 100 100 1.9-3.1 7345/7419=52, 7665=40...(33) HB3 LEU 101 + QD1 ILE 80 OK 82 83 100 100 2.5-4.8 1.8/8343=59, 3.1/7418=55...(25) HB2 LEU 51 - QD1 ILE 80 far 0 100 0 - 5.0-6.8 HB VAL 110 - QD1 ILE 80 far 0 71 0 - 7.5-8.5 HD2 LYS 65 - QD1 ILE 80 far 0 73 0 - 8.9-13.0 HD3 LYS 65 - QD1 ILE 80 far 0 73 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (2.08, 1.27, 14.08 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.81: HB2 LEU 101 + QD1 ILE 80 OK 81 81 100 100 2.7-4.0 3.1/7418=68, 3.0/7417=60...(24) HB3 ARG 81 - QD1 ILE 80 far 0 65 0 - 5.5-7.0 HB3 PRO 70 - QD1 ILE 80 far 0 71 0 - 6.6-8.9 HB2 GLN 105 - QD1 ILE 80 far 0 100 0 - 9.0-10.3 Violated in 8 structures by 0.04 A. Peak 8344 from cnoeabs.peaks (0.66, 1.27, 14.08 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 45 - QD1 ILE 80 far 10 97 10 - 5.6-7.0 QD1 LEU 21 - QD1 ILE 80 far 0 100 0 - 8.2-9.6 Violated in 20 structures by 1.79 A. Peak 8345 from cnoeabs.peaks (0.14, 1.27, 14.08 ppm; 5.24 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + QD1 ILE 80 OK 100 100 100 100 4.9-6.5 8356/3.2=86, ~7402=64...(16) QG1 VAL 110 + QD1 ILE 80 OK 95 100 100 95 5.3-6.4 7873/7706=44...(10) QD2 LEU 51 + QD1 ILE 80 OK 84 89 100 94 4.6-6.2 ~7403=60, 6930/7418=33...(13) Violated in 1 structures by 0.00 A. Peak 8346 from cnoeabs.peaks (0.58, 0.87, 29.65 ppm; 5.38 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 77 + HG13 ILE 80 OK 97 97 100 100 3.7-5.0 7419/2.1=88, 7424/3.0=81...(12) QD2 LEU 45 - HG13 ILE 80 poor 11 60 60 30 5.3-8.7 6921/8347=27...(3) QG1 VAL 50 - HG13 ILE 80 far 9 89 10 - 6.7-9.1 QG1 VAL 26 - HG13 ILE 80 far 0 60 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (1.02, 0.87, 29.65 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 101 + HG13 ILE 80 OK 95 95 100 100 2.1-5.0 7418/2.1=95, 8444/1.8=76...(23) Violated in 3 structures by 0.07 A. Peak 8348 from cnoeabs.peaks (1.01, 2.16, 29.65 ppm; 4.92 A): 3 out of 5 assignments used, quality = 0.96: QD2 LEU 101 + HG12 ILE 80 OK 89 89 100 100 2.0-4.4 7418/2.1=97, 8347/1.8=90...(17) QD1 LEU 101 + HG12 ILE 80 OK 57 60 95 100 4.3-6.4 2.1/8444=85, ~7418=76...(19) QG1 VAL 18 + HB3 GLU 15 OK 24 31 80 96 5.6-6.6 ~6319=56, 6320/3.0=39...(9) QD2 LEU 101 - HB2 GLU 73 far 0 52 0 - 9.1-12.3 QD1 LEU 101 - HB2 GLU 73 far 0 32 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (4.22, 0.87, 29.65 ppm; 5.60 A): 1 out of 3 assignments used, quality = 0.78: HA3 GLY 48 + HG13 ILE 80 OK 78 78 100 100 2.2-4.1 ~6883=74, 7407/1160=70...(14) HA CYS 52 - HG13 ILE 80 far 0 100 0 - 7.5-8.7 HA VAL 66 - HG13 ILE 80 far 0 97 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (4.24, 2.16, 29.65 ppm; 5.39 A): 1 out of 7 assignments used, quality = 0.99: HA3 GLY 48 + HG12 ILE 80 OK 99 99 100 100 2.1-4.0 1.8/6883=86...(14) HA SER 13 - HB3 GLU 15 poor 18 38 85 55 6.2-7.6 5944/4.6=45, 5947/1.8=18 HB THR 19 - HB3 GLU 15 lone 5 64 90 9 5.2-7.2 6373/1920=5, 3376/8348=2 HA CYS 52 - HG12 ILE 80 far 0 83 0 - 7.5-8.5 HA THR 17 - HB3 GLU 15 far 0 64 0 - 7.5-8.4 HA VAL 66 - HG12 ILE 80 far 0 65 0 - 8.2-9.9 HA3 GLY 48 - HB2 GLU 73 far 0 63 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (4.26, 1.27, 19.03 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 48 + QG2 ILE 80 OK 97 97 100 100 3.8-5.7 6891/7403=54...(17) HA GLN 103 - QG2 ILE 80 far 0 87 0 - 8.0-9.1 Violated in 9 structures by 0.13 A. Peak 8354 from cnoeabs.peaks (0.85, 4.15, 61.33 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 55 + HA PHE 83 OK 95 100 100 95 1.9-4.1 7017=45, 2.1/8355=39...(11) QD1 LEU 59 - HA PHE 83 far 10 100 10 - 5.1-8.8 QD2 LEU 114 - HA PHE 83 far 0 100 0 - 6.4-8.2 QD1 LEU 93 - HA PHE 83 far 0 87 0 - 7.9-9.1 HG13 ILE 80 - HA PHE 83 far 0 78 0 - 8.3-9.3 Violated in 3 structures by 0.02 A. Peak 8355 from cnoeabs.peaks (0.94, 4.15, 61.33 ppm; 3.27 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 63 + HA PHE 83 OK 93 99 100 94 2.5-3.8 3534=45, 7128/3.0=31...(15) QD1 LEU 55 + HA PHE 83 OK 83 100 100 83 1.9-4.7 2.1/8354=50, 7003/3.7=33...(9) QD1 LEU 117 - HA PHE 83 far 0 68 0 - 5.6-7.3 QG2 VAL 49 - HA PHE 83 far 0 92 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (1.26, 0.14, 20.83 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + QD2 LEU 84 OK 100 100 100 100 2.5-3.9 7402/2.1=83, 8359/2.1=45...(22) QD1 ILE 80 - QD2 LEU 84 poor 20 100 20 - 4.9-6.5 QG2 THR 116 - QD2 LEU 84 far 0 99 0 - 7.3-8.6 HG LEU 54 - QD2 LEU 84 far 0 85 0 - 7.4-9.0 Violated in 1 structures by 0.00 A. Peak 8357 from cnoeabs.peaks (1.27, 0.75, 25.87 ppm; 3.24 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 80 + QD1 LEU 84 OK 100 100 100 100 1.9-3.1 7402=92, 8356/2.1=47...(24) QD1 ILE 80 + QD1 LEU 84 OK 64 100 70 91 4.1-5.5 3.2/7402=46...(17) HG LEU 54 - QD1 LEU 114 far 0 60 0 - 5.5-7.3 QG2 ILE 80 - QD1 LEU 114 far 0 65 0 - 6.6-7.7 QG2 THR 19 - QD1 LEU 114 far 0 56 0 - 7.5-9.4 QD1 ILE 80 - QD1 LEU 114 far 0 65 0 - 7.6-8.6 QG2 THR 116 - QD1 LEU 114 far 0 65 0 - 8.1-8.7 QG2 THR 116 - QD1 LEU 84 far 0 100 0 - 9.3-10.3 HG LEU 54 - QD1 LEU 84 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8359 from cnoeabs.peaks (1.26, 1.89, 26.06 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 80 + HG LEU 84 OK 98 99 100 100 2.6-3.8 7402/2.1=91, 8356/2.1=82...(17) QD1 ILE 80 + HG LEU 84 OK 32 98 35 92 5.5-6.7 ~7402=43, ~8356=39...(13) HG LEU 54 - HG LEU 84 far 0 76 0 - 9.0-10.5 HG LEU 77 - HG LEU 84 far 0 68 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (3.00, 1.42, 18.97 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 102 + QB ALA 98 OK 100 100 100 100 3.5-4.9 6182/4.5=83...(7) HE3 LYS 109 - QB ALA 98 far 0 68 0 - 7.6-10.6 HE2 LYS 109 - QB ALA 98 far 0 68 0 - 7.8-10.3 HA VAL 110 - QB ALA 98 far 0 89 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8361 from cnoeabs.peaks (3.19, 1.42, 18.97 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.95: HD2 ARG 81 + QB ALA 98 OK 95 97 100 99 2.0-6.7 3.5/7664=90, 4.7/7435=63...(8) HB3 PHE 83 - QB ALA 98 far 4 85 5 - 6.8-8.9 HA GLN 42 - QB ALA 98 far 0 76 0 - 8.3-10.4 HD2 ARG 81 - QB ALA 89 far 0 61 0 - 8.9-12.4 HB3 PHE 83 - QB ALA 89 far 0 50 0 - 9.0-9.8 Violated in 2 structures by 0.11 A. Peak 8362 from cnoeabs.peaks (1.03, 1.74, 44.63 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + HB2 LEU 91 OK 100 100 100 100 3.5-4.8 8364/1.8=83, 8370/3.1=58...(20) QD1 LEU 58 - HB2 LEU 91 far 9 63 15 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (1.11, 1.74, 44.63 ppm; 5.36 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 120 + HB2 LEU 91 OK 96 96 100 100 3.0-4.6 2.1/8362=82, 8067/3.0=77...(23) QD2 LEU 117 + HB2 LEU 91 OK 46 73 70 89 4.4-7.1 8369/3.1=27, 8372/3.1=27...(15) QG2 THR 62 - HB2 LEU 91 far 5 100 5 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 8364 from cnoeabs.peaks (1.03, 1.43, 44.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 120 + HB3 LEU 91 OK 100 100 100 100 2.4-3.6 8362/1.8=78, 2.1/8365=62...(21) Violated in 0 structures by 0.00 A. Peak 8365 from cnoeabs.peaks (1.11, 1.43, 44.63 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 120 + HB3 LEU 91 OK 99 99 100 100 1.9-3.9 2.1/8364=76, 8067/3.0=72...(21) QD2 LEU 117 + HB3 LEU 91 OK 26 83 35 88 4.8-7.4 8369/3.1=28, 8372/3.1=27...(15) QG2 THR 62 - HB3 LEU 91 far 0 99 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (1.12, 1.49, 26.38 ppm; 4.94 A): 4 out of 12 assignments used, quality = 1.00: QG2 VAL 120 + HG LEU 91 OK 100 100 100 100 1.8-4.2 8369/2.1=68, 8067/3.7=63...(20) QG2 VAL 120 + HG LEU 93 OK 85 90 95 100 2.7-6.6 8378/2.1=99, 8178/3.0=86...(20) QD2 LEU 117 + HG LEU 91 OK 82 90 100 90 3.8-6.1 8372/2.1=31, 8369/2.1=31...(16) QG2 THR 62 + HG LEU 91 OK 21 97 65 34 5.1-8.1 7118/5.2=16...(4) QD2 LEU 117 - HG LEU 93 far 12 77 15 - 3.7-8.2 QG2 VAL 120 - HG2 ARG 92 far 0 43 0 - 6.5-9.5 QG2 VAL 120 - HG3 ARG 92 far 0 46 0 - 6.6-9.7 QG2 THR 62 - HG2 ARG 92 far 0 40 0 - 7.8-10.8 QG2 THR 62 - HG3 ARG 92 far 0 43 0 - 7.9-10.9 QG2 THR 62 - HG LEU 93 far 0 86 0 - 8.6-10.8 QD2 LEU 117 - HG2 ARG 92 far 0 35 0 - 8.7-13.0 QD2 LEU 117 - HG3 ARG 92 far 0 37 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 8367 from cnoeabs.peaks (1.01, 1.49, 26.38 ppm; 4.39 A): 3 out of 10 assignments used, quality = 0.90: QG1 VAL 120 + HG LEU 91 OK 67 71 95 100 2.0-6.0 8370/2.1=58, ~8369=42...(22) QG1 VAL 120 + HG LEU 93 OK 58 59 100 100 2.2-5.6 ~8378=64, ~7605=49...(22) QD2 LEU 58 + HG LEU 91 OK 28 96 75 38 4.3-7.8 8370/2.1=19, ~8373=7...(6) QD1 LEU 58 - HG LEU 91 poor 14 100 30 48 4.8-8.2 ~8370=14, ~8420=13...(7) QG1 VAL 120 - HG3 ARG 92 far 0 27 0 - 6.7-8.3 QG1 VAL 120 - HG2 ARG 92 far 0 25 0 - 6.7-8.3 QD2 LEU 58 - HG LEU 93 far 0 83 0 - 7.9-11.2 QD1 LEU 58 - HG LEU 93 far 0 90 0 - 8.4-11.6 QD2 LEU 58 - HG2 ARG 92 far 0 38 0 - 9.4-14.6 QD2 LEU 58 - HG3 ARG 92 far 0 41 0 - 9.6-14.1 Violated in 6 structures by 0.02 A. Peak 8368 from cnoeabs.peaks (1.24, 0.82, 22.64 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.35: QG2 THR 116 + QD2 LEU 91 OK 35 68 60 85 4.1-6.2 7986/8369=31...(10) HG13 ILE 124 - QD2 LEU 91 poor 13 100 45 30 4.2-6.1 8117/8376=29 QG2 ILE 80 - QD2 LEU 91 far 0 73 0 - 9.5-11.1 HB3 LEU 24 - QD2 LEU 91 far 0 71 0 - 9.8-12.0 Violated in 20 structures by 1.48 A. Peak 8369 from cnoeabs.peaks (1.12, 0.82, 22.64 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + QD2 LEU 91 OK 99 100 100 99 1.8-3.4 2.1/8370=47, 8052=46...(25) QD2 LEU 117 + QD2 LEU 91 OK 45 96 65 73 3.5-5.4 8372/2.1=19, 3.8/8003=15...(16) QG2 THR 62 - QD2 LEU 91 poor 19 93 20 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 8370 from cnoeabs.peaks (1.02, 0.82, 22.64 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 120 + QD2 LEU 91 OK 60 95 65 97 2.6-5.2 2.1/8369=41, 8050=34...(22) QD2 LEU 58 - QD2 LEU 91 poor 19 73 75 35 2.9-5.7 8420=10, 8078/8376=7...(9) QD1 LEU 58 - QD2 LEU 91 poor 9 90 25 41 3.4-6.0 2.1/8420=13, 8373/2.1=6...(11) QD2 LEU 101 - QD2 LEU 91 far 0 93 0 - 9.9-11.6 Violated in 19 structures by 1.04 A. Peak 8371 from cnoeabs.peaks (1.36, 0.74, 26.35 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.96: QG2 THR 121 + QD1 LEU 91 OK 82 89 100 92 1.8-4.5 8085=74, ~8376=23...(15) HB3 LEU 93 + QD1 LEU 91 OK 70 76 95 98 3.7-6.2 4489=27, 3.1/4510=26...(34) QG2 THR 17 + QD1 LEU 114 OK 22 26 100 87 1.7-2.0 7959/2.1=47, 7943/3.1=22...(12) HB3 LEU 59 - QD1 LEU 91 poor 19 96 20 - 4.6-6.3 HB2 LEU 111 - QD1 LEU 114 poor 18 24 75 - 4.6-5.7 QB ALA 43 - QD1 LEU 114 far 0 33 0 - 7.3-8.2 QG2 THR 17 - QD1 LEU 91 far 0 60 0 - 7.8-10.6 QG2 THR 121 - QD1 LEU 114 far 0 42 0 - 7.9-8.8 HG3 LYS 46 - QD1 LEU 114 far 0 26 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8372 from cnoeabs.peaks (1.12, 0.74, 26.35 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 120 + QD1 LEU 91 OK 100 100 100 100 1.8-2.5 8369/2.1=50, 8053=50...(29) QD2 LEU 117 + QD1 LEU 91 OK 58 96 70 86 3.3-6.4 8014/8085=33...(20) QD2 LEU 117 + QD1 LEU 114 OK 24 48 55 91 4.5-5.6 7960/2.1=74, 7941/4.0=33...(8) QG2 THR 62 - QD1 LEU 91 far 0 93 0 - 5.6-6.7 QG2 VAL 50 - QD1 LEU 114 far 0 48 0 - 5.9-7.5 QG2 VAL 120 - QD1 LEU 114 far 0 54 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (1.03, 0.74, 26.35 ppm; 3.83 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 120 + QD1 LEU 91 OK 99 100 100 100 1.9-4.2 8370/2.1=55, 8049=48...(24) QD2 LEU 101 + QD1 LEU 114 OK 32 52 95 64 4.5-5.4 7713/2.1=30...(7) QD1 LEU 58 + QD1 LEU 91 OK 20 73 45 61 3.2-6.5 7062/8085=25, ~8370=11...(14) HB3 LEU 21 - QD1 LEU 114 far 0 33 0 - 5.6-6.7 QD1 LEU 58 - QD1 LEU 114 far 0 33 0 - 6.3-8.1 HB3 LEU 27 - QD1 LEU 114 far 0 40 0 - 6.5-9.1 QD2 LEU 101 - QD1 LEU 91 far 0 99 0 - 8.6-12.7 QG1 VAL 120 - QD1 LEU 114 far 0 53 0 - 9.2-9.6 Violated in 1 structures by 0.00 A. Peak 8374 from cnoeabs.peaks (2.27, 0.82, 22.64 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HB2 CYS 87 + QD2 LEU 91 OK 99 100 100 100 2.0-4.2 7541/2.1=42, 3.0/7587=38...(23) HB VAL 120 + QD2 LEU 91 OK 73 73 100 100 2.3-5.3 2.1/8370=63, 2.1/8369=63...(21) HG2 GLU 56 - QD2 LEU 91 far 0 63 0 - 7.1-10.2 HG3 GLU 94 - QD2 LEU 91 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (2.27, 0.74, 26.35 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: HB2 CYS 87 + QD1 LEU 91 OK 100 100 100 100 1.9-4.9 3.0/7588=68, 7541=52...(26) HB VAL 120 + QD1 LEU 91 OK 73 73 100 100 1.9-4.8 2.1/8373=61, 2.1/8372=53...(22) HG3 GLU 94 - QD1 LEU 91 far 0 100 0 - 6.7-11.0 HG2 GLU 56 - QD1 LEU 91 far 0 63 0 - 8.1-11.2 HG3 GLU 15 - QD1 LEU 114 far 0 34 0 - 8.3-9.8 HG3 GLU 94 - QD1 LEU 114 far 0 53 0 - 8.7-13.9 HB2 CYS 87 - QD1 LEU 114 far 0 53 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (4.40, 0.82, 22.64 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.80: HA THR 121 + QD2 LEU 91 OK 80 97 100 83 3.3-5.6 ~8085=46, ~8371=24...(9) HB THR 116 - QD2 LEU 91 far 9 60 15 - 6.1-7.5 HA LEU 93 - QD2 LEU 91 far 0 87 0 - 6.6-7.0 Violated in 2 structures by 0.05 A. Peak 8377 from cnoeabs.peaks (1.27, 0.83, 25.26 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 116 + QD1 LEU 93 OK 100 100 100 100 1.8-2.7 7988=99, 8379/2.1=53...(22) HG LEU 54 - QD1 LEU 93 far 0 92 0 - 7.0-8.9 HG13 ILE 124 - QD1 LEU 93 far 0 63 0 - 7.9-11.5 QG2 ILE 80 - QD1 LEU 93 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 8378 from cnoeabs.peaks (1.11, 0.83, 25.26 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 120 + QD1 LEU 93 OK 93 99 95 99 1.9-5.2 8054/7988=51...(27) QD2 LEU 117 - QD1 LEU 93 far 12 83 15 - 2.1-5.5 QG2 THR 62 - QD1 LEU 93 far 0 99 0 - 7.7-9.1 Violated in 8 structures by 0.28 A. Peak 8379 from cnoeabs.peaks (1.26, 0.76, 24.83 ppm; 3.21 A): 1 out of 9 assignments used, quality = 0.93: QG2 THR 116 + QD2 LEU 93 OK 93 93 100 100 1.7-4.1 7988/2.1=65, 7989=50...(22) HG LEU 54 - QD2 LEU 93 far 0 65 0 - 6.3-10.5 HG13 ILE 124 - QD2 LEU 93 far 0 90 0 - 7.5-9.4 QG2 THR 116 - QD2 LEU 111 far 0 67 0 - 7.6-9.8 QG2 ILE 80 - QD2 LEU 93 far 0 96 0 - 7.8-11.4 QG2 THR 19 - QD2 LEU 111 far 0 77 0 - 8.1-10.7 QG2 THR 116 - HG LEU 111 far 0 75 0 - 8.8-10.0 QG2 THR 19 - HG LEU 111 far 0 85 0 - 9.1-12.4 QG2 ILE 80 - QD2 LEU 111 far 0 70 0 - 9.9-10.9 Violated in 15 structures by 0.38 A. Peak 8380 from cnoeabs.peaks (7.85, 0.97, 21.16 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.98: H GLY 88 + QG2 THR 95 OK 96 96 100 100 3.0-4.0 7552=96, 432/8529=74...(10) H PHE 83 + QG2 THR 95 OK 55 100 75 73 6.1-6.9 7467/7486=40...(5) Violated in 0 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (3.00, 7.27, 133.92 ppm; 4.88 A): 3 out of 4 assignments used, quality = 0.97: HA VAL 110 + QD PHE 96 OK 92 92 100 100 2.5-3.6 3.2/4715=80, 7883/2.4=66...(20) HE2 LYS 109 + QD PHE 96 OK 44 59 85 89 4.3-7.4 3.0/7849=32, 8384/4.4=29...(8) HE3 LYS 109 + QD PHE 96 OK 31 59 60 88 4.0-7.0 3.0/7849=32, 8384/4.4=29...(8) HB3 TYR 102 - QD PHE 96 far 0 100 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (6.76, 3.71, 46.42 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 42 + HA2 GLY 104 OK 99 99 100 100 2.5-5.2 6797=94, 6798/1.8=82...(8) HZ PHE 107 - HA2 GLY 104 far 0 100 0 - 8.2-9.4 HD22 ASN 99 - HA2 GLY 104 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (3.65, 1.21, 24.60 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 41 + QG2 VAL 18 OK 100 100 100 100 3.4-5.3 6748=100, 2806/8266=79...(15) Violated in 3 structures by 0.07 A. Peak 8392 from cnoeabs.peaks (4.14, 1.21, 24.60 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 37 + QG2 VAL 18 OK 100 100 100 100 2.3-3.6 6672=89, 2.3/6677=74...(17) HA GLU 28 - QG2 VAL 18 far 0 93 0 - 8.3-10.4 HA ASN 108 - QG2 VAL 18 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (4.33, 1.21, 24.60 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: HB THR 17 + QG2 VAL 18 OK 100 100 100 100 3.1-3.6 44/825=75, 820/6328=65...(12) HA PHE 40 + QG2 VAL 18 OK 88 99 90 98 4.9-6.4 2741/6351=73...(7) Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (6.77, 1.21, 24.60 ppm; 5.19 A): 1 out of 4 assignments used, quality = 0.94: HZ PHE 107 + QG2 VAL 18 OK 94 95 100 100 4.5-6.2 4778/8266=66...(12) H LEU 27 - QG2 VAL 18 far 0 97 0 - 7.8-9.0 HE21 GLN 42 - QG2 VAL 18 far 0 100 0 - 8.1-11.3 HH2 TRP 20 - QG2 VAL 18 far 0 68 0 - 9.1-9.8 Violated in 10 structures by 0.20 A. Peak 8395 from cnoeabs.peaks (0.50, 1.21, 24.60 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + QG2 VAL 18 OK 100 100 100 100 2.3-4.0 6634=100, 2607/6650=73...(17) Violated in 0 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (0.18, 1.21, 24.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 34 + QG2 VAL 18 OK 100 100 100 100 2.2-4.1 6650=99, 6651/2.1=91...(14) QD2 LEU 51 - QG2 VAL 18 far 0 81 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 8397 from cnoeabs.peaks (0.91, 1.21, 24.60 ppm; 2.84 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 41 + QG2 VAL 18 OK 86 87 100 99 1.8-3.3 8267=71, 2.1/8266=55...(25) QD2 LEU 41 + QG2 VAL 18 OK 70 71 100 99 1.7-2.8 8266=58, 2.1/8267=53...(24) QD2 LEU 27 + QG2 VAL 18 OK 55 98 70 79 2.8-5.9 6534/6350=23...(18) QD1 LEU 27 - QG2 VAL 18 far 0 96 0 - 4.5-6.3 QG2 ILE 22 - QG2 VAL 18 far 0 97 0 - 6.2-7.3 HB2 GLN 42 - QG2 VAL 18 far 0 100 0 - 6.2-9.1 QG2 VAL 115 - QG2 VAL 18 far 0 97 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 8398 from cnoeabs.peaks (1.45, 1.21, 24.60 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 14 + QG2 VAL 18 OK 93 93 100 100 2.7-3.8 8263/8266=72...(19) HB3 LEU 45 - QG2 VAL 18 far 0 100 0 - 8.0-9.9 HG LEU 24 - QG2 VAL 18 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (1.65, 1.21, 24.60 ppm; 4.40 A): 3 out of 6 assignments used, quality = 1.00: HB ILE 34 + QG2 VAL 18 OK 99 100 100 99 3.0-5.3 2.1/6634=83, 3.2/6650=65...(7) HB3 LEU 41 + QG2 VAL 18 OK 97 97 100 100 1.9-5.2 1.8/8401=87, 3.1/8266=84...(20) HG LEU 27 + QG2 VAL 18 OK 60 99 65 93 4.5-6.7 2286/2.1=34...(14) HB3 GLN 42 - QG2 VAL 18 far 0 97 0 - 6.0-8.8 HB3 LYS 32 - QG2 VAL 18 far 0 99 0 - 7.7-11.5 HG LEU 51 - QG2 VAL 18 far 0 96 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (1.81, 1.21, 24.60 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.95: HG LEU 41 + QG2 VAL 18 OK 85 85 100 100 1.9-4.1 2.1/8266=82, 2.1/8267=79...(18) HB2 PRO 37 + QG2 VAL 18 OK 65 65 100 99 2.0-3.1 2.3/8392=52, 1.8/8257=48...(17) HB2 LYS 32 - QG2 VAL 18 far 0 65 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 8401 from cnoeabs.peaks (1.97, 1.21, 24.60 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.92: HB2 LEU 41 + QG2 VAL 18 OK 92 97 95 100 3.5-5.5 3.1/8266=74, 6746=72...(23) HG LEU 45 - QG2 VAL 18 far 0 100 0 - 5.8-8.0 HB3 PRO 30 - QG2 VAL 18 far 0 71 0 - 6.1-9.4 HG LEU 114 - QG2 VAL 18 far 0 99 0 - 7.2-8.4 HB2 MET 11 - QG2 VAL 18 far 0 95 0 - 9.3-12.2 Violated in 18 structures by 0.46 A. Peak 8402 from cnoeabs.peaks (2.06, 1.21, 24.60 ppm; 4.71 A): 3 out of 7 assignments used, quality = 1.00: HG3 PRO 37 + QG2 VAL 18 OK 99 99 100 100 3.6-4.9 2.3/6677=85, 1.8/6683=68...(11) HG LEU 21 + QG2 VAL 18 OK 70 71 100 99 4.7-5.9 ~6359=48, 2.1/6369=43...(16) HB2 GLU 15 + QG2 VAL 18 OK 59 60 100 99 4.5-5.8 3.0/6319=80, ~6320=48...(14) HB2 GLN 16 - QG2 VAL 18 poor 16 81 25 81 5.9-7.0 4.1/6328=58, 4.0/8405=24...(6) HB3 GLU 38 - QG2 VAL 18 far 10 100 10 - 5.5-7.6 HB3 GLN 16 - QG2 VAL 18 far 8 78 10 - 5.5-7.2 HB2 LEU 114 - QG2 VAL 18 far 0 73 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (2.21, 1.21, 24.60 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 37 + QG2 VAL 18 OK 100 100 100 100 2.1-3.2 1.8/6677=73, 8257=71...(18) HG2 PRO 37 + QG2 VAL 18 OK 98 98 100 100 4.0-5.0 2.3/6677=66, 2.3/8257=51...(15) HG2 GLU 38 - QG2 VAL 18 far 3 60 5 - 5.1-8.0 HG2 GLU 28 - QG2 VAL 18 far 0 85 0 - 6.6-11.2 HG3 GLU 28 - QG2 VAL 18 far 0 81 0 - 7.3-11.3 HB VAL 26 - QG2 VAL 18 far 0 90 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (1.81, 0.99, 21.76 ppm; 3.56 A): 3 out of 8 assignments used, quality = 0.94: HB3 ARG 57 + QD2 LEU 58 OK 80 100 100 80 2.2-4.6 266/3375=46, 7037=17...(11) HB2 PRO 37 + QG1 VAL 18 OK 52 67 80 97 4.2-5.4 6677/2.1=43, ~8392=31...(14) HG LEU 41 + QG1 VAL 18 OK 40 63 65 98 3.2-6.2 ~8267=44, ~8266=43...(16) HB3 GLU 56 - QD2 LEU 58 far 0 90 0 - 5.5-8.1 HB2 PRO 60 - QD2 LEU 58 far 0 100 0 - 5.9-8.0 HG13 ILE 63 - QD2 LEU 58 far 0 96 0 - 6.9-10.4 HB2 LYS 32 - QG1 VAL 18 far 0 67 0 - 7.6-10.4 HG3 ARG 53 - QD2 LEU 58 far 0 85 0 - 8.7-10.3 Violated in 10 structures by 0.05 A. Peak 8405 from cnoeabs.peaks (8.47, 1.21, 24.60 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.97: H PHE 40 + QG2 VAL 18 OK 88 89 100 99 3.9-5.4 4.5/6351=66...(12) H GLN 16 + QG2 VAL 18 OK 77 78 100 98 4.0-5.3 3.6/6319=76, 4.6/6328=56...(11) H GLU 28 - QG2 VAL 18 far 0 65 0 - 6.8-8.3 H SER 13 - QG2 VAL 18 far 0 60 0 - 6.9-7.9 H LYS 31 - QG2 VAL 18 far 0 71 0 - 8.0-11.0 H GLY 2 - QG2 VAL 18 far 0 90 0 - 9.8-31.5 Violated in 0 structures by 0.00 A. Peak 8406 from cnoeabs.peaks (8.09, 0.88, 21.00 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.93: HD22 ASN 79 + QG1 VAL 49 OK 93 93 100 100 3.8-5.4 ~7381=77, ~6912=76...(18) H LEU 55 - QG1 VAL 49 far 0 63 0 - 7.2-8.4 H SER 78 - QG1 VAL 49 far 0 83 0 - 8.5-9.8 Violated in 1 structures by 0.02 A. Peak 8407 from cnoeabs.peaks (8.54, 0.88, 21.00 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: H ARG 53 + QG1 VAL 49 OK 100 100 100 100 3.6-4.5 6961=60, 3153/6903=59...(14) Violated in 6 structures by 0.02 A. Peak 8408 from cnoeabs.peaks (7.26, 0.14, 19.30 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 96 + QG1 VAL 110 OK 97 97 100 100 2.7-3.5 4727/2.1=57, 2.2/7857=47...(29) QD PHE 96 + QG1 VAL 110 OK 88 89 100 100 3.9-4.8 4715/2.1=54, 4714=42...(21) Violated in 0 structures by 0.00 A. Peak 8409 from cnoeabs.peaks (7.12, 0.93, 24.23 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.94: QD PHE 40 + QD1 LEU 27 OK 83 100 85 98 3.7-5.8 6533/2.1=53, 2.2/8410=45...(15) QD PHE 40 + QD1 LEU 41 OK 68 70 100 97 2.0-5.1 6765/2.1=46, 167/4.3=42...(18) QD PHE 83 - QD1 LEU 117 poor 16 60 100 26 3.6-5.0 7002/3238=9, 7000/3224=8...(5) H LEU 93 - QD1 LEU 117 far 3 30 10 - 5.1-7.0 HE ARG 53 - QD1 LEU 27 far 0 90 0 - 5.6-8.9 QD PHE 83 - QD1 LEU 27 far 0 99 0 - 8.0-10.6 QD PHE 83 - QD1 LEU 41 far 0 67 0 - 8.4-11.3 HE ARG 92 - QD1 LEU 117 far 0 53 0 - 9.0-12.2 HE ARG 53 - QD1 LEU 41 far 0 57 0 - 9.8-16.0 Violated in 7 structures by 0.04 A. Peak 8410 from cnoeabs.peaks (7.22, 0.93, 24.23 ppm; 3.72 A): 3 out of 9 assignments used, quality = 1.00: QE PHE 40 + QD1 LEU 27 OK 99 100 100 99 2.0-4.5 6534/2.1=66, 2.2/8411=46...(16) H VAL 26 + QD1 LEU 27 OK 35 68 60 86 4.4-6.2 93/4.4=31, 6495/3.1=27...(14) QE PHE 40 + QD1 LEU 41 OK 32 70 50 91 2.6-6.4 ~6769=36, ~6765=28...(15) QE PHE 96 - QD1 LEU 117 far 0 41 0 - 6.3-7.8 QE PHE 96 - QD1 LEU 41 far 0 48 0 - 7.1-9.3 H VAL 26 - QD1 LEU 41 far 0 40 0 - 7.8-11.6 QE PHE 96 - QD1 LEU 27 far 0 78 0 - 9.0-11.0 H VAL 26 - QD1 LEU 117 far 0 35 0 - 9.3-11.6 QD TYR 102 - QD1 LEU 27 far 0 100 0 - 9.8-11.8 Violated in 5 structures by 0.03 A. Peak 8411 from cnoeabs.peaks (7.30, 0.93, 24.23 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.97: HZ PHE 40 + QD1 LEU 27 OK 95 97 100 98 1.9-5.3 6535/2.1=59, 4678=47...(14) HZ2 TRP 20 + QD1 LEU 117 OK 35 35 100 99 3.5-5.4 ~4661=45, ~8000=43...(17) HZ PHE 40 - QD1 LEU 41 poor 16 64 25 - 4.1-8.5 HD1 TRP 20 - QD1 LEU 117 far 0 46 0 - 7.8-9.5 HZ2 TRP 20 - QD1 LEU 41 far 0 40 0 - 8.2-11.4 HD1 TRP 20 - QD1 LEU 41 far 0 53 0 - 8.2-10.8 HZ2 TRP 20 - QD1 LEU 27 far 0 68 0 - 8.6-11.3 HD1 TRP 20 - QD1 LEU 27 far 0 85 0 - 8.7-10.5 Violated in 4 structures by 0.02 A. Peak 8412 from cnoeabs.peaks (7.98, 0.93, 24.55 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.92: H THR 17 + QD1 LEU 41 OK 89 90 100 98 4.1-5.5 4.0/8265=64...(11) H SER 44 + QD1 LEU 27 OK 27 33 100 80 4.2-5.4 2.9/6827=35, 4.0/6829=24...(9) H SER 44 - QD1 LEU 41 poor 17 57 30 - 4.5-6.6 H LEU 114 - QD1 LEU 41 far 10 99 10 - 5.4-8.3 H THR 17 - QD1 LEU 27 far 0 57 0 - 8.6-10.4 H LEU 114 - QD1 LEU 27 far 0 68 0 - 8.9-11.7 Violated in 13 structures by 0.10 A. Peak 8413 from cnoeabs.peaks (6.99, 0.93, 24.55 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 107 + QD1 LEU 41 OK 100 100 100 100 2.1-5.0 6767/2.1=77, ~4774=51...(40) HD22 ASN 12 - QD1 LEU 41 far 0 57 0 - 5.9-11.0 QE PHE 107 - QD1 LEU 27 far 0 70 0 - 6.8-8.4 HD22 ASN 108 - QD1 LEU 41 far 0 93 0 - 9.6-13.6 Violated in 6 structures by 0.19 A. Peak 8414 from cnoeabs.peaks (1.87, 1.40, 26.19 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 55 + HG LEU 59 OK 92 93 100 98 4.0-5.9 8298/3.0=54, 3246/2.1=41...(20) HB2 LEU 58 + HG LEU 59 OK 83 100 85 98 4.1-7.1 5646/3410=52, 8304=49...(15) HB2 ARG 92 - HG LEU 59 far 0 99 0 - 8.3-11.7 Violated in 7 structures by 0.03 A. Peak 8416 from cnoeabs.peaks (3.50, 3.12, 39.63 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 96 + HB3 ASP 100 OK 97 98 100 99 2.6-4.9 2.4/4819=91...(6) HA LEU 84 - HB3 ASP 100 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 8417 from cnoeabs.peaks (1.35, 7.22, 133.27 ppm; 6.01 A): 2 out of 3 assignments used, quality = 0.99: HG2 LYS 46 + QD TYR 102 OK 90 90 100 100 2.0-3.7 2.9/4743=95, 2.9/4825=91...(23) HG3 LYS 46 + QD TYR 102 OK 90 90 100 100 2.0-3.6 2.9/4743=95, 2.9/4825=91...(23) QB ALA 43 - QD TYR 102 far 10 96 10 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 8418 from cnoeabs.peaks (1.98, 3.61, 57.62 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 114 + HA LEU 111 OK 100 100 100 100 2.0-2.9 2.1/7945=67, 3.0/6220=61...(21) HB2 LEU 41 + HA LEU 111 OK 36 100 65 56 4.9-7.1 6760/4783=14...(9) HG LEU 45 - HA LEU 111 far 0 98 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 8419 from cnoeabs.peaks (8.77, 2.88, 38.58 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.83: H GLU 15 + HB3 ASN 12 OK 83 100 100 83 2.5-4.6 806/6285=65, 809/8176=51 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (0.80, 0.98, 21.91 ppm; 3.02 A): 1 out of 10 assignments used, quality = 0.77: QD1 ILE 22 + QG1 VAL 18 OK 77 100 100 77 2.0-3.0 6652/6651=25...(12) QD2 LEU 91 - QD2 LEU 58 poor 20 85 75 31 2.9-5.7 8370=9, 8370/2.1=6...(9) HB2 ASN 118 - QD2 LEU 58 far 4 76 5 - 4.5-7.7 QD1 LEU 93 - QD2 LEU 58 far 0 60 0 - 5.6-8.1 QD1 LEU 111 - QG1 VAL 18 far 0 99 0 - 5.8-7.1 QG1 VAL 115 - QD2 LEU 58 far 0 58 0 - 7.7-9.6 QD1 LEU 111 - QD2 LEU 58 far 0 90 0 - 9.1-11.7 HB2 ASN 118 - QG1 VAL 18 far 0 87 0 - 9.4-11.7 QG1 VAL 115 - QG1 VAL 18 far 0 68 0 - 9.5-10.0 QD1 ILE 22 - QD2 LEU 58 far 0 92 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (4.52, 1.26, 21.73 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.73: HB THR 23 + QG2 THR 19 OK 73 100 100 73 3.4-5.3 5986/6379=73 HA PRO 30 - QG2 THR 19 far 0 89 0 - 7.8-11.6 HA LEU 27 - QG2 THR 19 far 0 89 0 - 8.9-10.2 Violated in 4 structures by 0.01 A. Peak 8422 from cnoeabs.peaks (8.95, 2.19, 31.17 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 54 + HB VAL 26 OK 99 99 100 100 3.0-4.2 8389=96, 8231/2.1=90...(17) H LEU 54 - HB VAL 49 far 0 79 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (3.65, 4.25, 48.06 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 80 + HA3 GLY 48 OK 97 97 100 100 2.8-5.3 8512=74, 3.0/7407=73...(12) HA LYS 46 + HA3 GLY 48 OK 81 98 100 82 5.0-6.0 6854/3.0=37...(8) HA LEU 41 - HA3 GLY 48 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (0.21, 3.56, 57.49 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HA LEU 51 OK 99 100 100 99 4.5-5.6 2.1/8425=75, 3.1/6052=58...(12) QD2 LEU 21 + HA LEU 51 OK 63 78 100 81 3.9-5.2 3217/8425=24...(11) Violated in 14 structures by 0.16 A. Peak 8425 from cnoeabs.peaks (0.70, 3.56, 57.49 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 54 + HA LEU 51 OK 98 100 100 98 2.4-3.8 3.1/6052=50, 3.1/6055=46...(13) QD1 LEU 114 - HA LEU 51 poor 7 83 25 35 4.6-6.5 6928/3072=32...(3) QG1 VAL 66 - HA LEU 51 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.57, 3.56, 57.49 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 50 + HA LEU 51 OK 94 99 100 95 3.1-3.7 222/2.9=41, ~221=41...(12) QD2 LEU 45 + HA LEU 51 OK 75 85 100 88 2.6-4.7 6847=41, 222/2.9=34...(10) QD2 LEU 77 - HA LEU 51 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (4.21, 1.74, 29.79 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.95: HA VAL 26 + HB2 ARG 53 OK 95 95 100 100 2.9-4.0 8691=94, 3.0/8210=81...(17) HA CYS 52 - HB2 ARG 53 poor 19 93 20 - 5.6-6.6 HA PRO 68 - HB2 ARG 53 far 0 81 0 - 7.3-9.7 HA ILE 22 - HB2 ARG 53 far 0 99 0 - 8.5-10.1 HA VAL 66 - HB2 ARG 53 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (4.21, 3.18, 43.53 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.80: HA VAL 26 + HD2 ARG 53 OK 80 95 85 100 2.3-6.3 8690=73, 8429/1.8=73...(13) HA CYS 52 - HD2 ARG 53 far 14 93 15 - 4.6-8.2 HA VAL 66 - HD2 ARG 53 far 0 99 0 - 5.8-11.1 HA PRO 68 - HD2 ARG 53 far 0 81 0 - 5.9-8.3 HA ILE 22 - HD2 ARG 53 far 0 99 0 - 8.3-12.5 HA VAL 66 - HD2 ARG 81 far 0 55 0 - 8.5-12.6 HA CYS 52 - HD2 ARG 81 far 0 49 0 - 9.3-12.4 Violated in 16 structures by 0.42 A. Peak 8429 from cnoeabs.peaks (4.20, 3.10, 43.53 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.86: HA VAL 26 + HD3 ARG 53 OK 86 90 95 100 2.5-6.8 8428/1.8=79, 8689=72...(12) HA PRO 68 - HD3 ARG 53 far 9 87 10 - 4.7-8.2 HA CYS 52 - HD3 ARG 53 far 4 89 5 - 4.7-8.2 HA VAL 66 - HD3 ARG 53 far 0 97 0 - 5.6-11.5 HA ILE 22 - HD3 ARG 53 far 0 97 0 - 8.4-12.7 Violated in 6 structures by 0.18 A. Peak 8430 from cnoeabs.peaks (4.18, 1.83, 27.58 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.80: HA ARG 92 + HB3 ARG 92 OK 80 80 100 100 2.4-2.8 3.0=100 HA PRO 68 - HG3 ARG 53 far 10 100 10 - 4.9-8.0 HA GLU 56 - HG3 ARG 53 far 0 90 0 - 6.9-9.2 HA GLU 28 - HG3 ARG 53 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8431 from cnoeabs.peaks (4.20, 2.02, 29.79 ppm; 4.43 A): 3 out of 13 assignments used, quality = 0.92: HA VAL 26 + HB3 ARG 53 OK 76 76 100 100 3.2-4.3 8427/1.8=63, 8429/3.6=60...(17) HA CYS 52 + HB3 ARG 53 OK 51 73 75 93 5.6-6.6 3.6/1012=47, 8284/3.0=21...(17) HA GLU 56 + HB2 GLU 56 OK 32 32 100 100 2.9-3.0 3.0=100 HA CYS 52 - HB2 GLU 56 poor 17 40 85 50 5.1-6.7 3.6/1012=23...(9) HA GLU 56 - HB3 ARG 53 far 0 60 0 - 6.5-8.3 HA VAL 26 - HB2 GLU 56 far 0 42 0 - 6.9-8.3 HA PRO 68 - HB3 ARG 53 far 0 97 0 - 7.0-9.8 HA3 GLY 61 - HB2 GLU 56 far 0 64 0 - 7.2-8.9 HA VAL 66 - HB2 GLU 56 far 0 51 0 - 8.3-10.4 HA ILE 22 - HB3 ARG 53 far 0 87 0 - 8.5-9.9 HA ARG 92 - HB2 GLU 94 far 0 50 0 - 8.5-9.1 HA VAL 66 - HB3 ARG 53 far 0 89 0 - 8.5-11.0 HA PRO 68 - HB2 GLU 56 far 0 59 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8432 from cnoeabs.peaks (2.20, 1.74, 29.79 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 26 + HB2 ARG 53 OK 100 100 100 100 2.4-4.2 8210=99, 2.1/8219=74...(19) HB VAL 49 - HB2 ARG 53 far 0 96 0 - 5.7-8.1 Violated in 1 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (7.20, 0.71, 26.03 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.82: QD PHE 107 + QD1 LEU 114 OK 72 80 100 90 4.7-5.5 7858/7875=69, ~7818=15...(12) QD TYR 102 + QD1 LEU 77 OK 38 38 100 100 3.1-4.1 4748/2.1=76, ~7349=58...(18) HE ARG 81 - QD1 LEU 77 poor 19 42 45 - 3.6-9.6 QE PHE 40 - QD1 LEU 114 far 0 70 0 - 6.2-7.8 QD TYR 67 - QD1 LEU 77 far 0 57 0 - 7.3-8.3 QE PHE 40 - QD2 LEU 54 far 0 85 0 - 7.5-9.1 QD PHE 107 - QD2 LEU 54 far 0 95 0 - 8.3-9.4 QD TYR 102 - QD1 LEU 114 far 0 63 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8434 from cnoeabs.peaks (0.63, 1.49, 43.52 ppm; 3.76 A): 3 out of 9 assignments used, quality = 0.76: QG2 VAL 26 + HB2 LEU 24 OK 51 52 100 98 2.0-3.2 8216/1.8=58, 8214/3.1=50...(19) QG1 VAL 26 + HB2 LEU 24 OK 35 36 100 96 2.1-4.3 ~8216=39, 8614/1.8=32...(17) QD2 LEU 24 + HB2 LEU 24 OK 26 26 100 100 2.4-3.2 3.1=100 QD2 LEU 24 - HB3 LEU 58 poor 12 60 20 - 4.7-6.6 QD1 LEU 21 - HB2 LEU 24 far 4 39 10 - 5.2-6.2 QG1 VAL 26 - HB3 LEU 58 far 0 78 0 - 7.0-8.8 QG2 VAL 26 - HB3 LEU 58 far 0 98 0 - 8.2-9.8 QD1 LEU 45 - HB2 LEU 24 far 0 50 0 - 8.5-10.7 QD1 LEU 21 - HB3 LEU 58 far 0 83 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (0.06, 1.49, 43.52 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.66: QD1 LEU 24 + HB2 LEU 24 OK 55 55 100 100 2.2-2.6 3.1=100 QD1 LEU 24 + HB3 LEU 58 OK 25 100 25 98 4.9-6.3 7067/3.1=64, 8507/3.0=44...(11) Violated in 0 structures by 0.00 A. Peak 8436 from cnoeabs.peaks (2.33, 0.77, 21.33 ppm; 5.17 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLU 82 + QG2 VAL 66 OK 86 98 100 88 2.7-5.4 3.0/7455=31, 3.0/7453=30...(12) HB3 GLU 82 + QG2 VAL 66 OK 86 98 100 88 3.0-5.2 3.0/7455=31, 3.0/7453=30...(11) HG3 GLU 56 + QG2 VAL 66 OK 66 92 95 75 4.2-6.7 7026=36, 1.8/7025=33...(8) HG2 PRO 70 + QG2 VAL 66 OK 39 87 60 74 5.5-8.4 7271/7196=33...(7) HB2 LEU 54 - QG2 VAL 66 far 0 100 0 - 7.2-8.2 HB3 PRO 60 - QG2 VAL 66 far 0 97 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 8437 from cnoeabs.peaks (9.24, 2.95, 35.00 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 64 + HG3 GLU 82 OK 100 100 100 100 2.4-4.6 299/7162=85, 7155/1.8=82...(8) Violated in 0 structures by 0.00 A. Peak 8438 from cnoeabs.peaks (9.24, 2.52, 35.00 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H GLU 64 + HG2 GLU 82 OK 100 100 100 100 2.7-4.9 7155=95, 8437/1.8=88...(8) Violated in 0 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (1.91, 4.13, 56.52 ppm; 4.21 A): 2 out of 9 assignments used, quality = 0.99: HB ILE 80 + HA ALA 98 OK 99 99 100 100 3.4-4.1 2.1/7410=92, 7425/2.1=53...(16) HG LEU 84 + HA ALA 98 OK 41 65 65 97 5.1-6.2 ~7666=56, 2.1/7488=52...(9) HG LEU 58 - HA ARG 57 far 5 51 10 - 4.8-7.0 HB2 ARG 81 - HA ALA 98 far 5 99 5 - 5.7-7.4 HB2 LEU 84 - HA ALA 98 far 0 96 0 - 6.4-7.8 HB2 LYS 109 - HA ASN 108 far 0 75 0 - 6.5-6.6 HB2 GLU 38 - HA ASN 108 far 0 65 0 - 6.7-9.3 HB2 LYS 109 - HA ALA 98 far 0 78 0 - 7.7-9.5 HB3 GLU 73 - HA ALA 98 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (2.17, 1.03, 27.12 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.96: HG12 ILE 80 + QD2 LEU 101 OK 96 96 100 100 2.0-4.4 2.1/7418=91, 3.2/7401=74...(18) HB VAL 49 - QD2 LEU 101 far 0 96 0 - 7.7-9.1 HB VAL 26 - QD2 LEU 101 far 0 83 0 - 8.5-10.2 HB2 GLU 73 - QD2 LEU 101 far 0 92 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 8445 from cnoeabs.peaks (1.39, 0.99, 22.75 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 110 + QD1 LEU 101 OK 99 99 100 100 3.6-4.3 2.1/7873=84, 2.1/7709=81...(13) HB2 LEU 111 - QD1 LEU 101 far 0 100 0 - 7.9-8.6 Violated in 13 structures by 0.14 A. Peak 8446 from cnoeabs.peaks (3.64, 1.61, 27.58 ppm; 4.36 A): 2 out of 5 assignments used, quality = 0.98: HA LYS 46 + HG LEU 101 OK 97 97 100 100 2.1-3.9 6860=92, 6859/2.1=89...(18) HA ILE 80 + HG LEU 101 OK 43 97 45 99 5.3-6.5 7422/2.1=70, 4.1/7417=54...(15) HD2 PRO 70 - HG2 ARG 53 far 0 65 0 - 8.4-10.6 HA LEU 41 - HG LEU 101 far 0 96 0 - 8.6-10.3 HA ILE 80 - HG2 ARG 53 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 8447 from cnoeabs.peaks (4.03, 1.62, 27.50 ppm; 5.07 A): 1 out of 8 assignments used, quality = 0.94: HA TYR 102 + HG LEU 101 OK 94 95 100 100 2.9-3.7 7739/2.1=76, 2.9/503=75...(13) HA PHE 107 - HB3 GLN 42 poor 12 24 85 59 4.3-6.9 ~8268=26, 7.2/7814=13...(7) HA TYR 102 - HB3 GLN 42 poor 8 39 20 - 5.8-9.1 HA PHE 107 - HG LEU 101 far 0 65 0 - 6.6-7.3 HA ALA 14 - HB3 GLN 42 far 0 40 0 - 8.1-11.3 HA LEU 55 - HG2 ARG 53 far 0 70 0 - 8.6-9.8 HD3 PRO 37 - HB3 GLN 42 far 0 42 0 - 9.3-11.9 HA LYS 109 - HB3 GLN 42 far 0 33 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8448 from cnoeabs.peaks (2.71, 2.28, 33.51 ppm; 4.88 A): 4 out of 5 assignments used, quality = 1.00: HB3 ASN 99 + HG3 GLN 105 OK 86 98 100 88 3.0-5.8 1.8/7785=53, 8533=44...(5) HB3 ASN 99 + HG2 GLN 105 OK 80 98 95 86 4.2-6.6 8533=42, ~7785=40...(5) HB3 ASN 106 + HG2 GLN 105 OK 64 99 85 77 5.4-7.7 3.9/527=33, 7806/4.1=27...(5) HB3 ASN 106 + HG3 GLN 105 OK 61 99 80 77 5.7-7.5 3.9/528=33, 7806/4.1=27...(5) HB3 ASN 108 - HG2 GLN 105 far 0 96 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8449 from cnoeabs.peaks (0.02, 1.86, 32.56 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + HB3 LYS 109 OK 99 100 100 100 3.0-3.4 8450/1.8=79, 1336/553=79...(7) Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (0.01, 1.94, 32.56 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HB2 LYS 109 OK 100 100 100 100 4.2-4.7 8449/1.8=80, 1336/552=78...(8) Violated in 0 structures by 0.00 A. Peak 8452 from cnoeabs.peaks (4.82, 1.86, 32.56 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 96 + HB3 LYS 109 OK 99 99 100 100 3.8-5.0 8453/1.8=83, 3.0/7847=70...(12) HA ASP 97 - HB3 LYS 109 lone 1 60 40 6 6.4-7.2 8454/3.9=5 Violated in 0 structures by 0.00 A. Peak 8453 from cnoeabs.peaks (4.81, 1.94, 32.56 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 96 + HB2 LYS 109 OK 100 100 100 100 2.8-3.9 8452/1.8=76, 3.0/7846=74...(13) Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (4.82, 1.76, 28.93 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.98: HA PHE 96 + HD2 LYS 109 OK 91 93 100 98 3.5-5.5 8589/3.0=36, 8452/3.9=36...(15) HA PHE 96 + HD3 LYS 109 OK 82 93 90 98 3.1-6.3 8589/3.0=36, 8452/3.9=36...(15) HA ASP 97 - HD3 LYS 109 poor 13 80 25 64 5.5-9.3 3.0/7836=24, ~7836=18...(6) HA ASP 97 - HD2 LYS 109 far 4 81 5 - 5.5-8.9 Violated in 2 structures by 0.07 A. Peak 8455 from cnoeabs.peaks (0.82, 4.44, 62.45 ppm; 4.95 A): 3 out of 13 assignments used, quality = 0.99: QD1 LEU 93 + HA SER 113 OK 97 97 100 100 2.2-4.6 8525=96, 7985/6232=44...(11) QG1 VAL 115 + HA SER 113 OK 47 97 50 97 6.0-7.1 5900/1775=68...(6) QD2 LEU 91 + HA THR 121 OK 37 45 100 82 3.3-5.6 ~8085=48, 8376=31...(7) QD1 LEU 59 - HA THR 121 poor 16 28 95 57 2.9-6.6 3421/3.2=18, ~3413=13...(11) QD1 LEU 93 - HA THR 121 far 2 42 5 - 6.3-10.1 QD1 LEU 111 - HA SER 113 far 0 78 0 - 7.2-8.4 QD2 LEU 91 - HA SER 113 far 0 100 0 - 7.4-8.5 HB2 ASN 118 - HA THR 121 far 0 45 0 - 7.5-8.4 QD2 LEU 55 - HA THR 121 far 0 21 0 - 8.0-11.1 QD1 LEU 59 - HA SER 113 far 0 76 0 - 8.3-11.8 HB2 ASN 118 - HA SER 113 far 0 100 0 - 8.6-10.4 QD2 LEU 55 - HA SER 113 far 0 60 0 - 8.7-11.6 QG1 VAL 115 - HA THR 121 far 0 41 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (1.26, 1.94, 32.09 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.98: QG2 THR 116 + HB3 LYS 119 OK 96 96 100 100 3.7-4.5 7990/1.8=74...(19) HG3 LYS 32 + HB3 PRO 30 OK 51 88 95 62 2.0-5.9 906/6610=58, 3.0/2378=5 QG2 THR 19 - HB3 PRO 30 far 0 88 0 - 6.9-11.6 HG13 ILE 124 - HB3 LYS 119 far 0 87 0 - 9.1-10.2 Violated in 3 structures by 0.01 A. Peak 8457 from cnoeabs.peaks (1.27, 1.88, 32.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 116 + HB2 LYS 119 OK 100 100 100 100 2.9-3.5 7990=65, 8054/8032=54...(22) Violated in 0 structures by 0.00 A. Peak 8458 from cnoeabs.peaks (8.31, 4.27, 53.98 ppm; 5.43 A): 1 out of 2 assignments used, quality = 0.82: H GLY 125 + HA ALA 122 OK 82 97 100 84 3.6-4.1 1527/8111=81, 4.6/8095=14 H CYS 87 - HA ALA 89 far 2 31 5 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (3.71, 1.33, 22.28 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 20 + QG2 THR 17 OK 100 100 100 100 3.4-5.3 4.2/6344=66, 1.8/8462=65...(9) HD3 PRO 30 - QG2 THR 17 far 0 90 0 - 7.7-10.8 Violated in 13 structures by 0.16 A. Peak 8460 from cnoeabs.peaks (3.62, 1.33, 22.28 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 115 + QG2 THR 17 OK 99 100 100 99 4.3-5.2 5102/7977=77...(12) HA LEU 111 + QG2 THR 17 OK 97 97 100 100 3.3-4.5 4995/8166=76...(12) HA LEU 41 + QG2 THR 17 OK 63 68 100 92 4.4-5.8 4.1/8265=74, 3.0/6338=29...(7) HA2 GLY 39 - QG2 THR 17 far 0 95 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8461 from cnoeabs.peaks (3.48, 1.33, 22.28 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 18 + QG2 THR 17 OK 100 100 100 100 3.2-3.6 6357=98, 3.0/45=72...(15) HB2 SER 44 - QG2 THR 17 far 3 63 5 - 6.0-8.3 HB3 SER 44 - QG2 THR 17 far 0 95 0 - 6.1-8.3 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (3.22, 1.33, 22.28 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 20 + QG2 THR 17 OK 100 100 100 100 3.4-5.0 1.8/8459=92, 4.2/6344=79...(9) HA GLN 42 - QG2 THR 17 far 5 97 5 - 6.6-7.6 HB3 PHE 83 - QG2 THR 17 far 0 93 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (5.03, 1.33, 22.28 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG1 THR 17 + QG2 THR 17 OK 100 100 100 100 2.8-3.1 3.0=100 Violated in 0 structures by 0.00 A. Peak 8465 from cnoeabs.peaks (5.03, 4.33, 67.65 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 17 + HB THR 17 OK 99 99 100 100 2.1-2.4 2.8=100 Violated in 0 structures by 0.00 A. Peak 8466 from cnoeabs.peaks (5.04, 4.23, 67.21 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + HA THR 17 OK 100 100 100 100 2.6-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (5.11, 1.33, 22.28 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 36 - QG2 THR 17 far 0 96 0 - 9.7-10.9 Violated in 20 structures by 5.64 A. Peak 8470 from cnoeabs.peaks (5.12, 4.33, 67.65 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 36 - HB THR 17 far 0 85 0 - 9.9-11.0 Violated in 20 structures by 5.36 A. Peak 8471 from cnoeabs.peaks (5.05, 2.08, 28.51 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.99: HG1 THR 17 + HB2 GLN 16 OK 88 93 100 95 3.4-5.4 8467/4.1=74, 8472/4.0=54...(7) HG1 THR 17 + HB3 GLN 16 OK 88 93 100 94 3.7-6.1 8467/4.1=74, 8472/4.0=54...(7) Violated in 1 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (5.07, 3.76, 63.16 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 8474 from cnoeabs.peaks (3.83, 1.85, 28.58 ppm; 5.29 A): 3 out of 4 assignments used, quality = 1.00: HA THR 19 + HG12 ILE 22 OK 92 92 100 100 2.0-4.6 1565/852=75, 1571/76=63...(14) HB3 SER 29 + HG12 ILE 22 OK 87 92 95 100 4.6-7.2 ~6574=68, ~6437=66...(16) HB2 SER 29 + HG12 ILE 22 OK 72 90 80 100 3.6-7.0 ~6574=68, ~6437=66...(17) HA GLU 15 - HG12 ILE 22 far 0 78 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 8475 from cnoeabs.peaks (3.83, 0.84, 28.58 ppm; 5.46 A): 3 out of 4 assignments used, quality = 1.00: HA THR 19 + HG13 ILE 22 OK 92 92 100 100 2.0-5.1 1565/853=76, 1571/77=65...(13) HB2 SER 29 + HG13 ILE 22 OK 86 90 95 100 2.0-7.4 ~6574=72, ~6437=70...(18) HB3 SER 29 + HG13 ILE 22 OK 83 92 90 100 2.9-7.0 ~6574=72, ~6437=70...(17) HA GLU 15 - HG13 ILE 22 far 0 78 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (1.39, 0.84, 28.58 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 27 + HG13 ILE 22 OK 98 98 100 100 2.0-3.8 8482=98, 8483/1.8=88...(23) HG2 LYS 31 - HG13 ILE 22 far 0 89 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (1.01, 1.85, 28.58 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 27 + HG12 ILE 22 OK 100 100 100 100 2.5-5.4 8484=77, 8481/1.8=71...(21) QG1 VAL 18 + HG12 ILE 22 OK 61 65 100 93 2.2-4.2 8420/2.1=51, ~6440=37...(11) QD1 LEU 58 - HG12 ILE 22 far 0 97 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (1.32, 4.10, 55.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 23 + HA LEU 24 OK 99 99 100 100 2.9-3.9 6459=85, 5486/3.0=66...(9) QG2 THR 17 - HA LEU 24 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.83, 1.51, 43.84 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.80: HB3 ARG 57 + HB2 LEU 24 OK 80 81 100 99 3.5-5.0 3.0/2205=32, ~7041=30...(26) HB3 ARG 57 - HB3 LEU 58 poor 16 38 55 78 5.3-6.5 266/3.9=52, 7037/3.1=29...(7) HG12 ILE 22 - HB2 LEU 24 far 0 93 0 - 6.5-8.4 HG3 ARG 53 - HB2 LEU 24 far 0 99 0 - 8.1-10.3 HG13 ILE 63 - HB3 LEU 58 far 0 48 0 - 9.7-11.8 Violated in 11 structures by 0.20 A. Peak 8480 from cnoeabs.peaks (0.21, 2.19, 31.17 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 54 + HB VAL 26 OK 99 100 100 99 4.3-5.5 8213/2.1=55, 8223/2.1=53...(18) QD2 LEU 21 + HB VAL 26 OK 84 85 100 99 3.7-4.8 6513/95=44, 8213/2.1=43...(22) QD2 LEU 21 - HB VAL 49 far 0 63 0 - 8.5-10.0 QD2 LEU 21 - HB3 PRO 37 far 0 64 0 - 9.4-10.5 QD1 LEU 54 - HB VAL 49 far 0 82 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8481 from cnoeabs.peaks (0.84, 1.01, 47.11 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 22 + HB3 LEU 27 OK 100 100 100 100 2.0-4.5 8482/1.8=82, 1.8/8484=79...(21) QD2 LEU 114 - HB3 LEU 27 far 0 96 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 8482 from cnoeabs.peaks (0.83, 1.40, 47.11 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 22 + HB2 LEU 27 OK 100 100 100 100 2.0-3.8 1.8/8483=76, 8481/1.8=72...(23) QD2 LEU 114 - HB2 LEU 27 far 0 85 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 8483 from cnoeabs.peaks (1.83, 1.40, 47.11 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 22 + HB2 LEU 27 OK 93 93 100 100 2.0-4.3 1.8/8482=81, 8484/1.8=76...(21) HG LEU 41 - HB2 LEU 27 far 0 100 0 - 7.2-10.1 HG3 ARG 53 - HB2 LEU 27 far 0 99 0 - 8.3-12.1 HB3 ARG 57 - HB2 LEU 27 far 0 81 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 8484 from cnoeabs.peaks (1.83, 1.01, 47.11 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 22 + HB3 LEU 27 OK 93 93 100 100 2.5-5.4 8483/1.8=82, 1.8/8481=80...(21) HG LEU 41 - HB3 LEU 27 far 0 100 0 - 7.3-9.9 HG3 ARG 53 - HB3 LEU 27 far 0 99 0 - 7.4-11.9 HB3 ARG 57 - HB3 LEU 27 far 0 81 0 - 8.8-11.6 Violated in 6 structures by 0.09 A. Peak 8485 from cnoeabs.peaks (1.83, 1.65, 26.55 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.89: HG12 ILE 22 + HG LEU 27 OK 89 93 95 100 2.7-6.8 1.8/8619=85, 8483/3.0=59...(21) HG LEU 41 - HG LEU 27 far 10 100 10 - 5.4-9.3 HG3 ARG 53 - HG LEU 27 far 0 99 0 - 8.7-12.5 Violated in 12 structures by 0.64 A. Peak 8486 from cnoeabs.peaks (1.92, 1.65, 26.55 ppm; 4.27 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 21 + HG LEU 27 OK 99 99 100 100 2.4-5.1 6525/2.1=83, 6409/3.0=58...(19) HB2 GLU 28 + HG LEU 27 OK 43 90 55 86 4.4-6.4 883/102=66, 6564/2.1=29...(7) HB ILE 22 + HG LEU 27 OK 24 97 25 100 5.2-8.1 2.9/8619=64, 2.9/8485=59...(25) HB3 PRO 30 - HG LEU 27 far 0 65 0 - 8.4-10.5 Violated in 9 structures by 0.05 A. Peak 8487 from cnoeabs.peaks (1.96, 0.55, 26.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.96: HB3 PRO 30 + HG12 ILE 34 OK 96 96 100 100 3.1-6.7 2.3/6653=83, 6604/2.1=81...(18) HB2 LEU 41 - HG12 ILE 34 far 0 76 0 - 9.2-11.8 HB2 GLU 38 - HG12 ILE 34 far 0 87 0 - 9.8-11.1 Violated in 3 structures by 0.13 A. Peak 8488 from cnoeabs.peaks (1.94, 1.06, 26.43 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 30 + HG13 ILE 34 OK 100 100 100 100 3.2-5.5 2.3/6654=86, 6604/2.1=78...(19) HB2 LEU 21 - HG13 ILE 34 far 0 87 0 - 8.7-12.3 Violated in 2 structures by 0.03 A. Peak 8489 from cnoeabs.peaks (2.14, 1.06, 26.43 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 30 + HG13 ILE 34 OK 100 100 100 100 3.7-5.9 2.3/6654=89, 1.8/8488=83...(18) HB3 GLU 15 - HG13 ILE 34 lone 1 100 30 4 6.1-9.8 6647/2.1=2 Violated in 13 structures by 0.16 A. Peak 8490 from cnoeabs.peaks (8.09, 2.55, 40.61 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.66: H GLY 39 + HB3 ASP 36 OK 66 100 100 66 3.1-5.1 1447/8491=37...(3) Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (8.51, 2.55, 40.61 ppm; 5.23 A): 2 out of 2 assignments used, quality = 0.98: H GLU 38 + HB3 ASP 36 OK 95 96 100 99 3.8-5.8 6705/3.0=77, 151/4.8=61...(5) H PHE 40 + HB3 ASP 36 OK 67 83 100 81 4.8-6.7 1448/8490=53...(3) Violated in 3 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (2.01, 0.88, 21.00 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.95: HB3 ARG 53 + QG1 VAL 49 OK 89 95 95 100 3.5-5.7 3.0/6903=67, 3.0/6904=58...(9) HB3 PRO 68 + QG1 VAL 49 OK 55 65 85 99 3.5-5.9 2.3/6905=84, 1.8/7226=43...(11) HB2 LEU 55 - QG1 VAL 49 far 0 98 0 - 7.9-9.0 HB2 LYS 46 - QG1 VAL 49 far 0 96 0 - 8.2-10.6 Violated in 5 structures by 0.02 A. Peak 8493 from cnoeabs.peaks (1.13, 0.88, 21.00 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 50 + QG1 VAL 49 OK 95 100 100 95 2.4-3.6 997/217=44, 3063/8279=41...(12) HB3 LEU 54 - QG1 VAL 49 far 0 81 0 - 7.1-8.5 QD2 LEU 117 - QG1 VAL 49 far 0 100 0 - 8.9-11.4 Violated in 10 structures by 0.03 A. Peak 8494 from cnoeabs.peaks (0.69, 0.88, 21.00 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 66 + QG1 VAL 49 OK 99 99 100 99 2.8-5.1 7185/3030=49...(22) QD2 LEU 54 - QG1 VAL 49 far 0 89 0 - 7.2-8.4 HG3 GLU 75 - QG1 VAL 49 far 0 95 0 - 8.1-10.9 QD2 LEU 24 - QG1 VAL 49 far 0 65 0 - 9.4-11.0 Violated in 3 structures by 0.08 A. Peak 8495 from cnoeabs.peaks (3.58, 0.88, 21.00 ppm; 4.78 A): 2 out of 4 assignments used, quality = 0.99: HA2 GLY 48 + QG1 VAL 49 OK 98 100 100 98 5.0-6.1 3.6/991=81, 6885=45...(11) HD2 PRO 70 + QG1 VAL 49 OK 63 63 100 100 4.3-5.3 ~6906=75, ~7263=72...(16) HA LEU 51 - QG1 VAL 49 far 4 76 5 - 6.2-7.2 HA GLU 75 - QG1 VAL 49 far 0 100 0 - 8.8-9.9 Violated in 3 structures by 0.01 A. Peak 8496 from cnoeabs.peaks (3.91, 0.88, 21.00 ppm; 4.65 A): 4 out of 6 assignments used, quality = 1.00: HD2 PRO 68 + QG1 VAL 49 OK 88 100 90 98 4.0-6.8 3.6/6905=76, 3.0/7226=41...(13) HA ARG 53 + QG1 VAL 49 OK 78 78 100 100 4.7-5.9 3.0/8407=71, 3.9/6903=65...(12) HD3 PRO 68 + QG1 VAL 49 OK 68 100 70 98 4.9-7.1 3.6/6905=76, 3.0/7226=41...(12) HB3 ASN 79 + QG1 VAL 49 OK 67 68 100 98 4.5-6.1 3.5/8406=53, ~7381=44...(14) HA2 GLY 25 - QG1 VAL 49 far 0 71 0 - 8.0-10.1 HA ALA 43 - QG1 VAL 49 far 0 97 0 - 9.1-11.5 Violated in 1 structures by 0.00 A. Peak 8497 from cnoeabs.peaks (7.22, 0.21, 22.86 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.61: H VAL 26 + QD1 LEU 54 OK 61 63 100 97 5.1-6.2 4.0/8213=49, 4.0/8223=47...(12) QE PHE 96 - QD1 LEU 54 far 0 73 0 - 7.7-8.8 QE PHE 40 - QD1 LEU 54 far 0 100 0 - 8.5-10.2 Violated in 19 structures by 0.55 A. Peak 8498 from cnoeabs.peaks (8.56, 0.85, 26.09 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: H GLY 86 + QD2 LEU 55 OK 100 100 100 100 3.0-5.3 7508=100, 3.0/7015=69...(13) H ARG 53 + QD2 LEU 55 OK 30 90 55 60 5.5-7.1 1629/1030=45...(4) H GLY 86 - QD1 LEU 59 far 9 59 15 - 5.2-9.0 H GLU 94 - QD1 LEU 59 far 0 42 0 - 8.5-11.4 H ARG 53 - QD1 LEU 59 far 0 48 0 - 8.8-11.2 H GLU 94 - QD2 LEU 55 far 0 83 0 - 9.8-12.6 Violated in 7 structures by 0.09 A. Peak 8499 from cnoeabs.peaks (8.66, 0.94, 23.76 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.97: H LEU 59 + QD1 LEU 55 OK 79 100 85 93 3.7-5.7 7071/4.0=42, 273/2.1=37...(14) H LEU 117 + QD1 LEU 117 OK 61 61 100 100 3.2-4.2 4.6=62, 1371/3.1=62...(14) H VAL 120 + QD1 LEU 117 OK 43 54 100 79 4.7-5.4 1795/3.8=41, 619/8075=28...(7) H LEU 59 + QD1 LEU 117 OK 28 60 85 55 4.6-5.9 5165/2.1=20...(9) H LEU 117 - QD1 LEU 55 far 0 100 0 - 6.9-9.3 H VAL 120 - QD1 LEU 55 far 0 96 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 8500 from cnoeabs.peaks (0.95, 2.31, 35.00 ppm; 5.30 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + HG3 GLU 56 OK 100 100 100 100 3.6-5.0 5.0/8303=48...(28) QD1 LEU 55 + HG3 GLU 56 OK 80 97 90 92 4.7-7.1 4.8/3285=42, 8501/1.8=36...(12) QG2 VAL 49 - HG3 GLU 56 far 0 68 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (0.94, 2.25, 35.00 ppm; 5.42 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 63 + HG2 GLU 56 OK 99 99 100 100 3.0-4.8 3518/7025=44...(25) QD1 LEU 55 + HG2 GLU 56 OK 95 100 100 95 4.7-6.2 4.8/1035=66, 8500/1.8=35...(10) QD1 LEU 117 - HG2 GLU 56 far 0 68 0 - 7.3-9.1 QG2 VAL 49 - HG2 GLU 56 far 0 92 0 - 8.1-11.5 QD1 LEU 126 - HG2 GLU 56 far 0 65 0 - 8.4-18.5 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (0.21, 1.58, 27.21 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 54 + HG2 ARG 57 OK 99 100 100 99 2.8-5.2 6993/7041=71...(10) QD2 LEU 21 + HG2 ARG 57 OK 62 78 95 84 3.6-6.7 6415/7041=51...(7) QD1 LEU 54 - HG LEU 126 far 4 77 5 - 6.3-14.5 QD1 LEU 54 - HG12 ILE 124 far 0 55 0 - 8.5-10.7 QD2 LEU 21 - HG LEU 126 far 0 54 0 - 8.6-16.8 Violated in 1 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (0.21, 2.07, 29.15 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 54 + HB2 ARG 57 OK 99 99 100 100 2.6-3.9 3206/6073=82...(12) QD2 LEU 21 + HB2 ARG 57 OK 58 68 100 85 4.7-6.3 6420/6073=43...(8) QD1 ILE 34 - HB3 GLU 38 far 0 53 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (10.20, 0.99, 21.76 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.59: HE1 TRP 20 + QD2 LEU 58 OK 59 99 60 99 2.7-6.7 6387/7067=66...(10) HE1 TRP 20 - QG1 VAL 18 far 0 90 0 - 9.7-10.5 Violated in 15 structures by 1.20 A. Peak 8505 from cnoeabs.peaks (10.23, 1.00, 25.81 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.92: HE1 TRP 20 + QD1 LEU 58 OK 92 92 100 100 3.1-5.1 2.8/7049=92, 5.0/7050=64...(10) Violated in 0 structures by 0.00 A. Peak 8506 from cnoeabs.peaks (0.64, 1.93, 26.17 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.32: QD2 LEU 24 + HG LEU 58 OK 32 65 50 98 3.8-6.0 ~7067=45, 2.1/8507=42...(12) QG1 VAL 26 - HG LEU 58 far 4 73 5 - 5.0-7.8 QG2 VAL 26 - HG LEU 58 far 0 97 0 - 6.2-8.7 QD1 LEU 21 - HG LEU 58 far 0 87 0 - 7.9-10.0 QD1 LEU 45 - HG LEU 58 far 0 98 0 - 9.8-12.3 QD1 LEU 51 - HG LEU 58 far 0 93 0 - 10.0-11.9 Violated in 20 structures by 1.34 A. Peak 8507 from cnoeabs.peaks (0.06, 1.93, 26.17 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HG LEU 58 OK 100 100 100 100 3.1-5.6 7067/2.1=97, 2.1/8506=96...(10) Violated in 4 structures by 0.06 A. Peak 8508 from cnoeabs.peaks (4.12, 1.94, 30.87 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.98: HA ILE 63 + HB2 GLU 64 OK 85 85 100 100 4.1-5.0 293/4.0=64, 7122/4.6=45...(15) HA ILE 63 + HB3 GLU 64 OK 84 85 100 100 4.3-5.7 293/4.0=64, 7122/4.6=45...(15) HA PHE 83 - HB2 GLU 64 far 0 60 0 - 7.3-11.0 HB3 SER 78 - HB2 GLU 64 far 0 99 0 - 7.4-12.1 HA PHE 83 - HB3 GLU 64 far 0 60 0 - 7.6-11.6 HB3 SER 78 - HB3 GLU 64 far 0 99 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (2.23, 0.77, 21.33 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 68 + QG2 VAL 66 OK 100 100 100 100 5.0-6.3 7227/2.1=89, ~7179=66...(18) HG2 GLU 56 + QG2 VAL 66 OK 59 93 85 75 4.4-7.2 7025=36, 1.8/7026=33...(8) HG3 GLU 64 - QG2 VAL 66 far 0 100 0 - 6.8-8.8 HB2 PRO 70 - QG2 VAL 66 far 0 96 0 - 6.9-8.3 Violated in 6 structures by 0.12 A. Peak 8510 from cnoeabs.peaks (1.24, 3.95, 61.57 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 77 + HA SER 74 OK 100 100 100 100 2.7-4.0 2.1/7298=88, 3.0/6089=71...(11) Violated in 0 structures by 0.00 A. Peak 8511 from cnoeabs.peaks (3.95, 1.23, 26.67 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA SER 74 + HG LEU 77 OK 100 100 100 100 2.7-4.0 8510=100, 7298/2.1=98...(11) Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (4.24, 3.64, 66.48 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HA3 GLY 48 + HA ILE 80 OK 100 100 100 100 2.8-5.3 7407/3.0=77, 8351/3.2=61...(12) HA CYS 52 - HA ILE 80 poor 20 78 95 27 5.6-6.6 4.6/7427=19, 6956/7427=9 HA VAL 66 - HA ILE 80 far 0 60 0 - 8.3-8.9 Violated in 1 structures by 0.01 A. Peak 8513 from cnoeabs.peaks (4.14, 1.92, 39.17 ppm; 5.12 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 98 + HB ILE 80 OK 100 100 100 100 3.4-4.1 7410/2.1=100, 8439=70...(17) HA SER 78 + HB ILE 80 OK 53 60 100 88 5.0-5.6 3.6/7370=37, 1665/3.9=36...(8) HB3 SER 78 - HB ILE 80 far 0 96 0 - 6.9-7.2 HA PHE 83 - HB ILE 80 far 0 98 0 - 7.9-8.8 HB2 SER 113 - HB ILE 80 far 0 93 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8514 from cnoeabs.peaks (2.10, 1.27, 19.03 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 101 + QG2 ILE 80 OK 100 100 100 100 2.4-3.8 3.1/7401=73...(28) HB3 PRO 70 - QG2 ILE 80 far 0 100 0 - 9.0-11.1 HB2 GLN 105 - QG2 ILE 80 far 0 65 0 - 9.3-10.6 HB2 LEU 114 - QG2 ILE 80 far 0 78 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (1.93, 2.52, 35.00 ppm; 5.38 A): 5 out of 6 assignments used, quality = 1.00: HB2 GLU 64 + HG2 GLU 82 OK 97 100 100 97 2.3-6.9 4.6/7163=67, 4.0/7155=61...(7) HB3 GLU 64 + HG2 GLU 82 OK 82 100 85 97 4.0-7.6 4.6/7163=67, 4.0/7155=61...(8) HB2 ARG 81 + HG2 GLU 82 OK 47 71 80 82 4.3-7.6 4.3/1174=72, 7463/402=15...(5) HB3 ARG 85 + HG2 GLU 82 OK 42 93 85 53 5.0-7.2 6141/4.1=34...(4) HB2 ARG 85 + HG2 GLU 82 OK 21 93 55 41 5.1-8.4 6143/4.1=33, ~8516=7, 8516/1.8=3 HB ILE 80 - HG2 GLU 82 far 0 97 0 - 7.3-8.7 Violated in 1 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (1.93, 2.95, 35.00 ppm; 5.41 A): 4 out of 7 assignments used, quality = 0.99: HB2 GLU 64 + HG3 GLU 82 OK 89 97 95 97 3.3-7.0 4.6/7162=71, 4.0/8437=65...(7) HB3 GLU 64 + HG3 GLU 82 OK 85 98 90 97 4.1-7.3 4.6/7162=71, 4.0/8437=65...(7) HB2 ARG 81 + HG3 GLU 82 OK 49 87 70 81 5.0-7.4 4.3/1175=74, 8515/1.8=13...(4) HB3 ARG 85 + HG3 GLU 82 OK 27 81 70 48 4.5-8.3 6141/4.1=25...(4) HB2 ARG 85 - HG3 GLU 82 poor 10 81 35 37 5.7-8.6 6143/4.1=25, ~8515=9, 8515/1.8=6 HB2 LEU 84 - HG3 GLU 82 far 0 76 0 - 6.9-10.6 HB ILE 80 - HG3 GLU 82 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (1.60, 0.75, 25.87 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.97: HG3 ARG 81 + QD1 LEU 84 OK 83 89 100 93 2.3-4.9 4.0/7433=58, 1.8/7440=32...(11) HG2 ARG 81 + QD1 LEU 84 OK 82 89 100 93 2.5-5.0 4.0/7433=58, 1.8/7440=32...(11) HG LEU 101 - QD1 LEU 84 far 0 78 0 - 6.0-7.2 HG LEU 101 - QD1 LEU 114 far 0 44 0 - 7.0-8.0 HG2 ARG 57 - QD1 LEU 114 far 0 52 0 - 8.7-11.3 HD3 LYS 119 - QD1 LEU 114 far 0 66 0 - 8.8-11.4 HD2 LYS 119 - QD1 LEU 114 far 0 66 0 - 8.8-11.2 HG2 ARG 53 - QD1 LEU 114 far 0 57 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 8518 from cnoeabs.peaks (7.20, 0.14, 20.83 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HE ARG 81 - QD2 LEU 84 poor 11 93 30 38 4.0-9.0 6.3/7434=23, 8567/3.1=9...(4) QD PHE 107 - QD2 LEU 84 far 0 99 0 - 7.7-8.8 QD TYR 102 - QD2 LEU 84 far 0 65 0 - 8.5-9.5 Violated in 18 structures by 1.70 A. Peak 8519 from cnoeabs.peaks (2.27, 1.38, 43.83 ppm; 5.40 A): 3 out of 3 assignments used, quality = 1.00: HB2 CYS 87 + HB3 LEU 93 OK 100 100 100 100 4.6-6.3 7520/1233=71, ~8523=57...(17) HG3 GLU 94 + HB3 LEU 93 OK 88 100 90 98 3.6-7.4 4.9/461=70, ~7598=51...(17) HG2 GLU 94 + HB3 LEU 93 OK 45 65 70 98 5.3-8.1 4.9/461=70, ~7598=51...(16) Violated in 0 structures by 0.00 A. Peak 8520 from cnoeabs.peaks (2.26, 1.47, 43.83 ppm; 5.32 A): 3 out of 7 assignments used, quality = 1.00: HB2 CYS 87 + HB2 LEU 93 OK 99 99 100 100 3.5-6.0 7520/3.8=65, ~8523=55...(18) HG3 GLU 94 + HB2 LEU 93 OK 53 99 55 96 3.8-7.4 ~7598=49, 1242/4.4=48...(16) HG2 GLU 94 + HB2 LEU 93 OK 32 73 45 96 5.3-8.1 ~7598=49, 4.9/460=43...(15) HB3 LEU 117 - HB3 LEU 58 far 1 23 5 - 6.5-9.1 HB3 LEU 117 - HB2 LEU 93 far 0 57 0 - 6.9-8.6 HB2 CYS 87 - HB3 LEU 58 far 0 49 0 - 7.3-10.6 HG2 GLU 56 - HB3 LEU 58 far 0 39 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (2.27, 1.49, 26.18 ppm; 5.34 A): 4 out of 6 assignments used, quality = 1.00: HB2 CYS 87 + HG LEU 93 OK 100 100 100 100 3.7-5.3 ~8523=66, ~8522=63...(16) HG3 GLU 94 + HG LEU 93 OK 91 100 95 96 3.7-7.9 4.9/5804=61, 4.2/3350=29...(15) HB2 CYS 87 + HG LEU 91 OK 90 90 100 100 2.2-3.9 ~7542=59, ~7588=53...(22) HG2 GLU 94 + HG LEU 93 OK 56 65 90 94 4.6-8.6 4.9/5804=61, 4.2/3350=29...(13) HG3 GLU 94 - HG LEU 91 far 0 90 0 - 8.7-11.6 HG2 GLU 56 - HG LEU 91 far 0 70 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (2.46, 0.76, 24.83 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.90: HB3 CYS 87 + QD2 LEU 93 OK 90 100 90 100 2.4-7.3 8523/2.1=80, 7546=54...(20) Violated in 2 structures by 0.22 A. Peak 8523 from cnoeabs.peaks (2.46, 0.83, 25.26 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: HB3 CYS 87 + QD1 LEU 93 OK 99 100 100 99 4.1-5.2 8522/2.1=70, 1.8/8524=41...(17) Violated in 4 structures by 0.02 A. Peak 8524 from cnoeabs.peaks (2.25, 0.83, 25.26 ppm; 3.83 A): 4 out of 4 assignments used, quality = 0.99: HB2 CYS 87 + QD1 LEU 93 OK 92 95 100 97 3.2-4.3 1.8/8523=47, ~8522=32...(17) HB3 LEU 117 + QD1 LEU 93 OK 66 76 95 91 3.9-5.5 3.0/7607=60, ~8004=16...(17) HG3 GLU 94 + QD1 LEU 93 OK 35 95 50 73 2.2-7.2 4.9/464=34, 8519/4508=12...(13) HG2 GLU 94 + QD1 LEU 93 OK 27 89 45 69 3.4-7.6 4.9/464=34, ~8519=9...(12) Violated in 0 structures by 0.00 A. Peak 8525 from cnoeabs.peaks (4.45, 0.83, 25.26 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.92: HA SER 113 + QD1 LEU 93 OK 92 99 100 93 2.2-4.6 6232/7985=33, 8455=31...(11) HA SER 90 - QD1 LEU 93 far 0 90 0 - 7.4-9.4 Violated in 1 structures by 0.02 A. Peak 8526 from cnoeabs.peaks (3.79, 0.83, 25.26 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 88 - QD1 LEU 93 poor 13 83 30 52 4.7-7.0 ~7554=24, 7593/4505=15...(7) HA2 GLY 88 - QD1 LEU 93 poor 12 90 25 52 4.8-7.1 ~7554=24, 6728/4505=15...(8) HB2 SER 90 - QD1 LEU 93 far 0 100 0 - 6.0-8.1 Violated in 20 structures by 1.23 A. Peak 8527 from cnoeabs.peaks (7.98, 0.76, 24.83 ppm; 4.40 A): 5 out of 8 assignments used, quality = 0.99: H ARG 92 + QD2 LEU 93 OK 83 85 100 98 3.1-5.8 450/4498=56, 4.2/7604=46...(16) H LEU 114 + HG LEU 111 OK 67 81 100 83 5.1-5.8 6219/4.3=49, 1764/4.9=31...(10) H ALA 89 + QD2 LEU 93 OK 48 73 90 73 4.5-8.2 4.6/7554=33, 4.5/7569=19...(9) H THR 17 + QD2 LEU 111 OK 32 68 70 67 4.7-6.6 5951/6298=22...(8) H THR 17 + HG LEU 111 OK 25 76 50 65 5.3-6.9 5951/6298=29...(8) H LEU 114 - QD2 LEU 111 far 4 73 5 - 4.9-6.6 H LEU 114 - QD2 LEU 93 far 0 98 0 - 6.2-8.6 HE ARG 85 - QD2 LEU 93 far 0 100 0 - 6.4-13.9 Violated in 1 structures by 0.01 A. Peak 8528 from cnoeabs.peaks (7.96, 0.83, 25.26 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: H ARG 92 + QD1 LEU 93 OK 98 100 100 98 4.9-6.1 450/4505=76, 449/2.1=41...(12) H LEU 114 + QD1 LEU 93 OK 84 96 95 92 5.0-6.9 3.6/8525=71...(5) H ALA 89 - QD1 LEU 93 far 0 100 0 - 6.7-7.8 HE ARG 85 - QD1 LEU 93 far 0 78 0 - 9.0-13.4 Violated in 12 structures by 0.05 A. Peak 8529 from cnoeabs.peaks (2.46, 0.97, 21.16 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.98: HB3 CYS 87 + QG2 THR 95 OK 98 100 100 98 3.1-4.5 7544=59, 1.8/7539=49...(10) Violated in 10 structures by 0.15 A. Peak 8530 from cnoeabs.peaks (2.26, 0.97, 21.16 ppm; 3.77 A): 3 out of 5 assignments used, quality = 0.99: HB2 CYS 87 + QG2 THR 95 OK 98 99 100 98 4.0-4.7 1.8/8529=66, 7539=57...(14) HG2 GLU 94 + QG2 THR 95 OK 40 73 85 64 4.4-6.3 5.0/1246=35, 4.9/7614=28...(8) HG3 GLU 94 + QG2 THR 95 OK 34 99 50 68 4.4-6.0 5.0/1246=35, 4.9/7614=28...(9) HB3 LEU 117 - QG2 THR 95 far 0 57 0 - 6.7-8.8 HG3 GLU 64 - QG2 THR 95 far 0 68 0 - 9.5-13.5 Violated in 20 structures by 0.11 A. Peak 8531 from cnoeabs.peaks (1.90, 3.89, 68.17 ppm; 5.29 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 84 + HB THR 95 OK 100 100 100 100 2.0-4.9 3.1/7625=93, ~7626=63...(14) HG LEU 84 + HB THR 95 OK 95 95 100 100 4.1-5.0 2.1/7625=100, ~7626=78...(13) HB ILE 80 - HB THR 95 far 0 81 0 - 8.2-9.4 HB2 ARG 81 - HB THR 95 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8532 from cnoeabs.peaks (1.30, 3.89, 68.17 ppm; 5.31 A): 2 out of 4 assignments used, quality = 0.96: HB3 LEU 84 + HB THR 95 OK 93 93 100 100 2.3-4.6 3.1/7625=94, ~7626=63...(12) HG CYS 87 + HB THR 95 OK 41 89 50 93 4.5-9.5 ~8529=56, ~7539=36...(8) QD1 ILE 80 - HB THR 95 far 0 60 0 - 8.2-9.6 QG2 THR 116 - HB THR 95 far 0 63 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 8533 from cnoeabs.peaks (2.28, 2.72, 38.26 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.97: HG3 GLN 105 + HB3 ASN 99 OK 84 100 100 84 3.0-5.8 7785/1.8=56, 8448=29...(5) HG2 GLN 105 + HB3 ASN 99 OK 81 100 100 81 4.2-6.6 ~7785=43, 7785/1.8=28...(5) Violated in 1 structures by 0.02 A. Peak 8534 from cnoeabs.peaks (1.01, 3.99, 57.98 ppm; 4.09 A): 3 out of 3 assignments used, quality = 0.94: QG1 VAL 120 + HA LEU 117 OK 87 87 100 100 3.2-4.1 2.1/8060=88, 2.1/6259=68...(19) QD1 LEU 58 + HA LEU 117 OK 37 97 50 77 4.0-6.5 7061/3.6=35...(8) QD2 LEU 58 + HA LEU 117 OK 33 85 75 52 4.6-6.4 8011/3.6=18...(5) Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (2.19, 0.57, 21.11 ppm; 3.82 A): 2 out of 9 assignments used, quality = 0.92: HB VAL 26 + QG1 VAL 50 OK 89 98 100 91 1.9-4.5 6923/2.1=32...(17) HB VAL 49 + QG1 VAL 50 OK 23 100 25 92 3.7-6.6 ~8493=46, 216/4.0=44...(8) HB VAL 26 - QD2 LEU 45 poor 18 74 25 - 4.6-6.9 HG12 ILE 80 - QD2 LEU 45 far 0 52 0 - 5.7-7.3 HB VAL 49 - QD2 LEU 45 far 0 78 0 - 6.2-8.5 HG12 ILE 80 - QG1 VAL 50 far 0 76 0 - 7.1-8.8 HB3 PRO 37 - QD2 LEU 45 far 0 40 0 - 8.4-10.5 HG2 PRO 37 - QD2 LEU 45 far 0 65 0 - 8.9-10.9 HB3 PRO 37 - QG1 VAL 50 far 0 60 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8536 from cnoeabs.peaks (1.43, 1.91, 29.62 ppm; 4.02 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 98 + HB2 ARG 81 OK 99 100 100 99 3.7-5.1 7664=81, 7435/3.0=52...(15) QB ALA 98 - HB3 GLU 73 far 0 99 0 - 6.3-9.2 HD2 LYS 65 - HB2 ARG 81 far 0 89 0 - 6.8-12.0 HD3 LYS 65 - HB2 ARG 81 far 0 89 0 - 7.0-13.2 HB3 GLU 75 - HB3 GLU 73 far 0 71 0 - 7.1-9.0 HB2 LEU 51 - HB2 ARG 81 far 0 99 0 - 8.3-9.5 HB3 LEU 101 - HB2 ARG 81 far 0 95 0 - 8.6-11.3 HB3 GLU 75 - HB2 ARG 81 far 0 73 0 - 9.5-10.7 QB ALA 89 - HB2 ARG 81 far 0 93 0 - 9.6-11.7 HB3 LEU 101 - HB3 GLU 73 far 0 93 0 - 9.8-15.1 Violated in 13 structures by 0.33 A. Peak 8537 from cnoeabs.peaks (8.00, 1.95, 29.56 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.73: HE ARG 85 + HB2 ARG 85 OK 48 48 100 100 2.2-4.7 5.0=87, 8712/1.8=44...(12) HE ARG 85 + HB3 ARG 85 OK 48 48 100 100 2.6-4.6 5.0=87, 8712/1.8=44...(12) H THR 116 - HB3 GLU 94 far 0 81 0 - 7.2-9.6 H LEU 114 - HB3 GLU 94 far 0 71 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (7.19, 0.70, 35.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 67 + HG3 GLU 75 OK 97 97 100 100 2.4-4.5 4686/3.6=75, 8332/3.0=68...(18) HE ARG 81 - HG3 GLU 75 far 0 99 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (6.78, 0.70, 35.98 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 67 + HG3 GLU 75 OK 97 97 100 100 2.0-4.8 4697/1.8=96, 2.2/8552=86...(14) Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (0.83, 1.13, 26.08 ppm; 3.29 A): 5 out of 7 assignments used, quality = 0.97: QD2 LEU 114 + QD2 LEU 117 OK 85 87 100 97 2.7-3.4 7960=77, 7958/3.1=34...(13) QD1 LEU 59 + QD2 LEU 117 OK 47 99 70 69 3.6-7.0 7084/2.1=25, 3423/2.1=13...(18) QD2 LEU 91 + QD2 LEU 117 OK 39 87 60 74 3.5-5.4 8369=25, 2.1/8372=18...(16) HB2 ASN 118 + QD2 LEU 117 OK 26 96 40 68 4.2-7.1 4656/4651=24...(9) QD1 LEU 93 + QD2 LEU 117 OK 21 100 30 70 2.1-5.5 7607/3.8=35, 8524/3.1=12...(14) QD2 LEU 55 - QD2 LEU 117 poor 15 93 25 65 3.6-6.9 4.0/7009=27, 2.1/5170=16...(13) QG1 VAL 115 - QD2 LEU 117 far 0 100 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 8558 from cnoeabs.peaks (7.23, 3.22, 42.96 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.73: HE ARG 71 + HD2 ARG 71 OK 73 73 100 100 2.3-2.9 2.9=100 QE PHE 96 - HD2 ARG 81 poor 8 40 20 - 5.3-10.3 H LYS 65 - HD2 ARG 81 far 0 39 0 - 7.6-12.8 QD TYR 102 - HD2 ARG 81 far 0 46 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.23, 3.19, 42.96 ppm; 5.06 A): 1 out of 6 assignments used, quality = 0.65: HE ARG 71 + HD3 ARG 71 OK 65 65 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD3 ARG 71 poor 13 65 20 - 5.4-10.4 QE PHE 96 - HD2 ARG 81 poor 9 43 20 - 5.3-10.3 H LYS 65 - HD2 ARG 81 far 0 49 0 - 7.6-12.8 QD TYR 102 - HD2 ARG 81 far 0 55 0 - 7.7-11.8 QD TYR 67 - HD2 ARG 81 far 0 30 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (7.18, 3.20, 43.31 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: HE ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD2 ARG 71 poor 10 39 25 - 4.7-9.6 QD TYR 67 - HD3 ARG 71 poor 9 45 20 - 5.4-10.4 QD TYR 67 - HD2 ARG 81 far 0 90 0 - 7.7-11.8 QD TYR 67 - HD2 ARG 53 far 0 47 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 8564 from cnoeabs.peaks (7.18, 3.13, 43.31 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD3 ARG 81 far 0 90 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.04, 1.46, 29.42 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.97: HA TYR 102 + HD2 LYS 46 OK 97 98 100 99 4.0-5.7 8274/3.0=67, 7747/3.5=59...(8) Violated in 7 structures by 0.12 A. Peak 8575 from cnoeabs.peaks (6.87, 1.33, 24.73 ppm; 4.09 A): 4 out of 7 assignments used, quality = 1.00: QE TYR 102 + HG2 LYS 46 OK 100 100 100 100 2.0-3.9 4822/2.9=60, 4823/2.9=55...(19) QE TYR 102 + HG3 LYS 46 OK 100 100 100 100 2.5-5.0 4822/2.9=60, 4823/2.9=55...(19) H LYS 46 + HG3 LYS 46 OK 76 76 100 100 3.7-4.5 5.1=50, 8577/2.9=45...(21) H LYS 46 + HG2 LYS 46 OK 76 76 100 100 4.1-4.6 5.1=50, 8577/2.9=45...(21) HE22 GLN 103 - HG3 LYS 46 far 0 78 0 - 6.9-9.9 HE22 GLN 103 - HG2 LYS 46 far 0 78 0 - 7.5-11.5 HZ3 TRP 20 - HG3 LYS 119 far 0 71 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 8576 from cnoeabs.peaks (6.88, 1.53, 29.42 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 102 + HD3 LYS 46 OK 93 93 100 100 4.3-5.7 4824/1.8=79, 8579/3.0=70...(21) H LYS 46 + HD3 LYS 46 OK 93 93 100 100 4.5-4.7 978=93, 2929/3.5=69...(18) HE22 GLN 103 - HD3 LYS 46 far 0 95 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 8577 from cnoeabs.peaks (6.87, 2.00, 33.20 ppm; 3.60 A): 2 out of 3 assignments used, quality = 0.77: H LYS 46 + HB2 LYS 46 OK 65 65 100 99 2.2-3.2 4.0=72, 4.6/199=32...(27) QE TYR 102 + HB2 LYS 46 OK 35 100 35 99 3.8-6.5 4822/1.8=59, 4823/3.5=38...(18) HE22 GLN 103 - HB2 LYS 46 far 0 68 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8579 from cnoeabs.peaks (6.87, 2.54, 41.63 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + HE3 LYS 46 OK 100 100 100 100 2.0-4.1 8580/1.8=77, 4754=60...(14) H LYS 46 - HE3 LYS 46 far 7 71 10 - 5.6-6.6 HE22 GLN 103 - HE3 LYS 46 far 4 73 5 - 5.3-10.6 Violated in 0 structures by 0.00 A. Peak 8580 from cnoeabs.peaks (6.87, 2.65, 41.63 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + HE2 LYS 46 OK 100 100 100 100 2.1-4.3 8579/1.8=77, 4753=70...(14) HE22 GLN 103 - HE2 LYS 46 far 0 68 0 - 5.9-11.3 H LYS 46 - HE2 LYS 46 far 0 65 0 - 6.2-7.0 Violated in 2 structures by 0.01 A. Peak 8581 from cnoeabs.peaks (7.22, 2.65, 41.63 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 102 + HE2 LYS 46 OK 100 100 100 100 3.1-4.9 2.2/8580=89, 4825/3.0=71...(18) Violated in 0 structures by 0.00 A. Peak 8582 from cnoeabs.peaks (7.22, 2.54, 41.63 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: QD TYR 102 + HE3 LYS 46 OK 100 100 100 100 2.5-4.3 2.2/8579=83, 8581/1.8=73...(20) QD TYR 67 + HE2 LYS 65 OK 52 52 100 100 2.3-5.0 2.2/4696=77, ~4695=62...(15) H LYS 65 - HE2 LYS 65 poor 17 68 25 - 4.9-7.3 QE PHE 96 - HE3 LYS 46 far 0 68 0 - 9.7-11.4 QD TYR 67 - HE3 LYS 46 far 0 85 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (6.89, 1.46, 29.42 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: H LYS 46 + HD2 LYS 46 OK 97 97 100 100 4.4-5.6 978/1.8=82, 2929/3.5=75...(17) QE TYR 102 + HD2 LYS 46 OK 87 87 100 100 2.9-5.6 4824=87, 4823/1.8=75...(23) HE22 GLN 103 - HD2 LYS 46 far 0 98 0 - 7.4-10.9 Violated in 2 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (7.23, 1.53, 29.42 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 102 + HD3 LYS 46 OK 100 100 100 100 4.3-5.2 4743/3.5=74, 4825=73...(25) Violated in 1 structures by 0.01 A. Peak 8585 from cnoeabs.peaks (1.25, 3.64, 60.95 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.95: QD1 ILE 80 + HA LYS 46 OK 84 85 100 98 3.1-4.1 7417/6860=54...(14) QG2 ILE 80 + HA LYS 46 OK 71 87 90 91 4.7-6.2 3.2/4098=35, 3.2/4084=28...(11) HG LEU 77 - HA LYS 46 far 0 90 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (4.82, 3.02, 41.85 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.85: HA PHE 96 + HE2 LYS 109 OK 64 93 85 81 3.6-6.1 8454/3.0=24, 8452/4.7=24...(10) HA PHE 96 + HE3 LYS 109 OK 57 93 75 82 2.2-5.5 8454/3.0=24, 8452/4.7=24...(10) HA ASP 97 - HE3 LYS 109 far 12 81 15 - 5.1-8.5 HA ASP 97 - HE2 LYS 109 far 0 81 0 - 5.5-8.4 HA ASP 97 - HD2 ARG 85 far 0 38 0 - 9.2-12.8 Violated in 9 structures by 0.11 A. Peak 8591 from cnoeabs.peaks (7.82, 3.02, 41.85 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: HD21 ASN 106 + HE2 LYS 109 OK 98 99 100 99 3.1-5.5 7802=49, 7796/3.5=49...(11) HD21 ASN 106 + HE3 LYS 109 OK 98 99 100 99 3.5-5.4 7802=49, 7796/3.5=49...(11) HD21 ASN 99 - HE3 LYS 109 far 0 98 0 - 6.7-13.0 HD21 ASN 99 - HE2 LYS 109 far 0 98 0 - 6.7-12.4 H PHE 83 - HD2 ARG 85 far 0 28 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 8592 from cnoeabs.peaks (9.21, 3.02, 41.85 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.99: H ASP 97 + HE2 LYS 109 OK 91 100 100 91 2.7-5.8 8384/1.8=43, 3.6/8589=38...(7) H ASP 97 + HE3 LYS 109 OK 90 100 100 90 2.4-5.8 8384/1.8=44, 8384=35...(7) H ALA 98 - HE3 LYS 109 far 0 100 0 - 6.8-10.3 H ALA 98 - HE2 LYS 109 far 0 100 0 - 7.0-10.1 H ALA 98 - HD2 ARG 85 far 0 55 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 8594 from cnoeabs.peaks (8.21, 1.98, 33.25 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: H MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-4.0 4.1=100 H ASP 100 - HB2 LYS 46 far 0 91 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (8.21, 1.92, 33.25 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 8596 from cnoeabs.peaks (8.68, 1.98, 33.25 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: H ASN 12 + HB2 MET 11 OK 99 99 100 100 2.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 8597 from cnoeabs.peaks (8.67, 1.92, 33.25 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H ASN 12 + HB3 MET 11 OK 100 100 100 100 2.2-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 8598 from cnoeabs.peaks (7.97, 4.44, 62.45 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: H LEU 114 + HA SER 113 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 92 - HA THR 121 far 0 42 0 - 8.4-11.3 H ARG 92 - HA SER 113 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (5.04, 0.92, 22.11 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.93: HG1 THR 17 + QG2 VAL 115 OK 93 100 100 93 2.9-3.6 3.0/7977=63, 2.8/7976=37...(10) Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (3.99, 1.27, 22.69 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 117 + QG2 THR 116 OK 99 99 100 100 3.4-4.2 8005=87, 8060/8054=81...(14) Violated in 0 structures by 0.00 A. Peak 8606 from cnoeabs.peaks (1.27, 2.86, 41.91 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: QG2 THR 116 + HE3 LYS 119 OK 96 100 100 96 3.1-5.1 7990/4.9=36...(17) QG2 THR 116 + HE2 LYS 119 OK 96 100 100 96 3.5-5.1 7990/4.9=36, 8170=26...(17) Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (0.76, 2.30, 31.75 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HB VAL 120 OK 100 100 100 100 3.9-5.6 7605/2.1=76, ~8378=67...(23) QD1 LEU 91 + HB VAL 120 OK 90 90 100 100 1.9-4.8 8373/2.1=52, 8372/2.1=46...(22) QG2 ILE 63 - HB3 PRO 60 far 0 61 0 - 7.5-8.8 QG2 VAL 66 - HB3 PRO 60 far 0 53 0 - 8.8-11.1 QD1 LEU 91 - HB3 PRO 60 far 0 50 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.62, 1.22, 43.84 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 26 + HB3 LEU 24 OK 99 100 100 99 2.5-4.0 8216=63, 8214/3.1=52...(20) QG1 VAL 26 + HB3 LEU 24 OK 97 98 100 99 2.2-3.8 2.1/8216=53, 8224/3.1=39...(21) QD1 LEU 45 - HB3 LEU 24 far 0 73 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 8615 from cnoeabs.peaks (0.62, 1.51, 43.84 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 26 + HB2 LEU 24 OK 99 100 100 99 2.0-3.2 8216/1.8=61, 8214/3.1=52...(20) QG1 VAL 26 + HB2 LEU 24 OK 97 98 100 99 2.1-4.3 4.0/6496=40, ~8216=40...(20) QG1 VAL 26 - HB3 LEU 58 far 0 52 0 - 7.0-8.8 QG2 VAL 26 - HB3 LEU 58 far 0 54 0 - 8.2-9.8 QD1 LEU 45 - HB2 LEU 24 far 0 73 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (0.83, 1.65, 26.55 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.95: HG13 ILE 22 + HG LEU 27 OK 95 100 95 100 2.9-5.8 1.8/8485=68, 8482/3.0=53...(21) QD2 LEU 114 - HG LEU 27 far 0 87 0 - 7.2-9.6 Violated in 11 structures by 0.31 A. Peak 8622 from cnoeabs.peaks (0.92, 7.22, 131.17 ppm; 4.46 A): 4 out of 15 assignments used, quality = 1.00: QD2 LEU 27 + QE PHE 40 OK 99 99 100 100 1.9-4.2 6534=100, 6535/2.2=77...(21) QD1 LEU 27 + QE PHE 40 OK 98 98 100 100 2.0-4.5 2.1/6534=87, 8411/2.2=61...(15) QD1 LEU 41 + QE PHE 40 OK 85 96 90 99 2.6-6.4 8267/6350=68, ~6769=52...(16) QG2 ILE 22 + QE PHE 40 OK 24 99 35 71 4.9-6.9 2160/4830=65...(5) QD1 LEU 117 - QE PHE 96 far 0 30 0 - 6.3-7.8 QD1 LEU 55 - QE PHE 96 far 0 31 0 - 6.5-8.5 HB2 GLN 42 - QE PHE 96 far 0 34 0 - 6.8-9.9 QD1 LEU 41 - QE PHE 96 far 0 33 0 - 7.1-9.3 QG2 VAL 115 - QE PHE 96 far 0 36 0 - 7.3-8.3 QD1 ILE 63 - QE PHE 96 far 0 27 0 - 8.0-9.5 HB2 GLN 42 - QE PHE 40 far 0 97 0 - 8.6-9.6 QD1 LEU 27 - QE PHE 96 far 0 35 0 - 9.0-11.0 QD2 LEU 27 - QE PHE 96 far 0 36 0 - 9.1-10.6 QG2 VAL 49 - QE PHE 96 far 0 35 0 - 9.4-10.5 QG2 VAL 115 - QE PHE 40 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8623 from cnoeabs.peaks (0.16, 7.22, 131.17 ppm; 4.92 A): 4 out of 6 assignments used, quality = 0.91: QD1 ILE 34 + QE PHE 40 OK 75 75 100 100 3.1-4.1 4672/2.2=86, 6629/2.2=65...(20) QD2 LEU 51 + QE PHE 96 OK 36 36 100 100 2.8-4.5 2.1/6941=89...(16) QG1 VAL 110 + QE PHE 96 OK 25 25 100 100 2.7-3.5 ~4715=66, 7857/2.2=61...(28) QD2 LEU 84 + QE PHE 96 OK 25 25 100 100 2.3-2.9 ~4713=61, 7478/2.2=40...(26) QD2 LEU 51 - QE PHE 40 far 0 99 0 - 8.0-9.6 QG1 VAL 110 - QE PHE 40 far 0 79 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (6.62, 1.46, 29.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.85: HE22 GLN 42 + HD2 LYS 46 OK 85 100 85 100 3.2-8.0 6794=93, 8625/1.8=74...(10) Violated in 12 structures by 0.75 A. Peak 8625 from cnoeabs.peaks (6.63, 1.53, 29.42 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.79: HE22 GLN 42 + HD3 LYS 46 OK 79 100 80 100 3.5-7.8 6794/1.8=92, 6795/3.5=64...(10) Violated in 8 structures by 0.60 A. Peak 8630 from cnoeabs.peaks (0.56, 1.63, 25.71 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 45 + HG LEU 51 OK 94 97 100 97 1.9-3.9 6842/2.1=39, 6845=37...(17) QG1 VAL 50 + HG LEU 51 OK 84 100 100 84 3.2-4.7 4.3/1002=49, 8426/3.7=26...(9) QD2 LEU 77 - HG LEU 51 far 0 99 0 - 8.0-8.9 QD2 LEU 77 - HG3 ARG 85 far 0 61 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (7.11, 1.83, 27.58 ppm; 4.58 A): 3 out of 4 assignments used, quality = 0.98: HE ARG 92 + HB3 ARG 92 OK 78 79 100 99 2.2-5.1 5.1=72, 2.9/4457=34...(15) HE ARG 53 + HG3 ARG 53 OK 73 73 100 100 2.1-3.8 4.0=100 H LEU 93 + HB3 ARG 92 OK 58 58 100 100 4.0-4.5 4.2=100 QD PHE 83 - HG3 ARG 53 far 0 100 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (7.13, 1.61, 27.58 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.2-3.6 4.0=100 QD PHE 83 - HG LEU 101 far 4 74 5 - 6.7-8.5 QD PHE 83 - HG2 ARG 53 far 0 81 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 8639 from cnoeabs.peaks (7.73, 4.06, 57.73 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.99: H LEU 58 + HA LEU 55 OK 99 99 100 100 3.6-4.2 8573=98, 1466/1637=59...(14) H LEU 91 - HA LEU 55 far 0 87 0 - 7.3-8.9 H ASN 118 - HA LEU 55 far 0 99 0 - 7.3-8.6 H SER 90 - HA LEU 55 far 0 99 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (7.10, 1.88, 26.99 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 83 + HG LEU 55 OK 93 93 100 100 3.9-5.2 7003/2.1=80, 7002/3.0=61...(10) H LEU 93 - HG LEU 55 far 0 99 0 - 9.1-11.5 Violated in 7 structures by 0.08 A. Peak 8642 from cnoeabs.peaks (7.27, 1.47, 27.21 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: HE ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.1-3.7 3.5=100 H VAL 26 + HG3 ARG 57 OK 69 85 85 96 3.2-8.0 4.0/8221=38, 4.0/7039=37...(13) HD1 TRP 20 - HG3 ARG 57 far 4 89 5 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (7.25, 1.58, 27.21 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: HE ARG 57 + HG2 ARG 57 OK 98 98 100 100 2.2-3.6 3.5=100 H VAL 26 + HG2 ARG 57 OK 86 100 90 96 4.2-7.0 4.0/8220=58...(9) HE ARG 57 - HG LEU 126 far 0 74 0 - 6.7-18.1 Violated in 0 structures by 0.00 A. Peak 8644 from cnoeabs.peaks (3.56, 0.88, 23.90 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.96: HD2 PRO 60 + QD2 LEU 59 OK 90 96 95 99 3.7-5.8 7091=81, 8307/3425=68...(7) HA ASN 118 + QD1 LEU 117 OK 56 57 100 98 3.4-5.7 3.6/8029=48, 3.0/601=31...(22) HA ASN 118 - QD2 LEU 59 far 5 95 5 - 4.4-9.2 HA LEU 51 - QD1 LEU 117 far 0 65 0 - 6.6-8.0 HD2 PRO 60 - QD1 LEU 117 far 0 58 0 - 6.8-8.3 HA LEU 51 - QD2 LEU 59 far 0 100 0 - 7.9-12.5 Violated in 2 structures by 0.02 A. Peak 8645 from cnoeabs.peaks (3.33, 0.88, 23.90 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.97: HD3 PRO 60 + QD2 LEU 59 OK 97 97 100 100 3.9-5.0 7075/3425=86...(7) HD3 PRO 60 - QD1 LEU 117 far 0 60 0 - 6.8-8.5 HD2 ARG 57 - QD2 LEU 59 far 0 95 0 - 7.7-10.2 HD2 ARG 57 - QD1 LEU 117 far 0 57 0 - 8.0-10.5 HD3 ARG 85 - QD2 LEU 59 far 0 100 0 - 9.2-14.1 Violated in 5 structures by 0.02 A. Peak 8646 from cnoeabs.peaks (2.85, 0.94, 10.87 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + QD1 ILE 63 OK 100 100 100 100 2.9-5.6 3.4/7147=83, 4.6/7146=71...(18) HB2 ASN 79 + QD1 ILE 63 OK 79 100 85 93 4.9-7.6 3.0/7153=33...(12) HB2 TYR 67 - QD1 ILE 63 far 0 99 0 - 7.8-9.0 HB3 TYR 67 - QD1 ILE 63 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (3.20, 0.94, 10.87 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 83 + QD1 ILE 63 OK 98 99 100 100 3.7-4.9 2.5/7131=83...(9) HD2 ARG 53 - QD1 ILE 63 far 11 71 15 - 5.2-9.2 HD2 ARG 81 - QD1 ILE 63 far 0 100 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 8648 from cnoeabs.peaks (2.52, 0.94, 10.87 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 82 + QD1 ILE 63 OK 99 99 100 100 2.7-4.5 7452=74, 1.8/7454=64...(20) Violated in 11 structures by 0.16 A. Peak 8649 from cnoeabs.peaks (2.52, 0.76, 17.61 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 82 + QG2 ILE 63 OK 100 100 100 100 2.2-4.3 1.8/7143=76...(18) Violated in 3 structures by 0.05 A. Peak 8650 from cnoeabs.peaks (2.85, 0.76, 17.61 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + QG2 ILE 63 OK 99 100 100 100 3.6-5.7 3.4/7142=82, 3.4/7144=74...(14) HB2 ASN 79 + QG2 ILE 63 OK 62 100 75 83 5.3-7.6 6954/7142=29...(11) HB2 TYR 67 - QG2 ILE 63 far 0 99 0 - 6.9-8.1 HB3 TYR 67 - QG2 ILE 63 far 0 99 0 - 8.1-8.7 Violated in 4 structures by 0.02 A. Peak 8652 from cnoeabs.peaks (6.79, 2.70, 41.75 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HE3 LYS 65 OK 100 100 100 100 2.0-4.7 4695=99, 4696/1.8=84...(13) Violated in 2 structures by 0.02 A. Peak 8653 from cnoeabs.peaks (6.79, 2.56, 41.75 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 67 + HE2 LYS 65 OK 100 100 100 100 2.0-4.2 4696=98, 4695/1.8=84...(12) HE21 GLN 42 - HE3 LYS 46 poor 10 42 25 - 4.0-8.1 HD22 ASN 99 - HE3 LYS 46 far 0 38 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (2.45, 1.75, 35.64 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: HB2 CYS 52 + HB VAL 66 OK 100 100 100 100 3.9-5.5 7191/2.1=91, 7182/2.1=90...(16) Violated in 1 structures by 0.02 A. Peak 8656 from cnoeabs.peaks (7.25, 1.76, 26.46 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.1-4.0 3.6=100 HE ARG 71 + HG2 ARG 71 OK 94 94 100 100 2.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 8658 from cnoeabs.peaks (9.07, 4.17, 62.18 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.97: H ARG 81 + HA SER 78 OK 97 97 100 100 3.5-4.2 7437=96, 4.0/6114=73...(12) H ARG 71 - HA SER 78 far 0 81 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (7.97, 3.72, 47.05 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.98: H ALA 89 + HA3 GLY 86 OK 98 98 100 100 3.4-4.7 433/1706=79, 2.9/7512=75...(10) HE ARG 85 - HA3 GLY 86 poor 7 90 25 29 3.9-8.5 7516/3.0=29 H ARG 92 - HA3 GLY 86 far 0 100 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (7.84, 1.42, 18.97 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.94: HD21 ASN 99 + QB ALA 98 OK 87 89 100 98 3.0-5.2 1265/488=56, 3.5/7679=48...(9) H GLY 88 + QB ALA 89 OK 54 54 100 100 4.2-4.5 7550=87, 433/2.9=75...(13) H ASN 79 - QB ALA 98 far 10 99 10 - 6.0-6.8 H PHE 83 - QB ALA 98 far 0 100 0 - 6.5-7.5 H PHE 83 - QB ALA 89 far 0 66 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8674 from cnoeabs.peaks (7.82, 2.08, 29.98 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: HD21 ASN 106 + HB2 GLN 105 OK 97 98 100 99 4.7-5.4 7793=88, 1.7/7797=78...(5) HD21 ASN 99 - HB2 GLN 105 far 5 99 5 - 6.3-9.2 H ASN 79 - HB3 ARG 81 far 1 28 5 - 6.3-7.4 HD21 ASN 99 - HB3 ARG 81 far 0 36 0 - 8.1-11.6 Violated in 17 structures by 0.16 A. Peak 8684 from cnoeabs.peaks (1.93, 4.14, 58.43 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLU 64 + HA ILE 63 OK 97 98 100 99 4.3-5.7 4.0/293=64, 4.6/7172=47...(16) HB2 GLU 64 + HA ILE 63 OK 96 97 100 99 4.1-5.0 4.0/293=64, 4.6/7172=47...(16) HB3 ARG 85 - HA ILE 63 far 0 81 0 - 6.0-8.5 HB2 ARG 85 - HA ILE 63 far 0 81 0 - 7.0-9.9 HB2 ARG 81 - HA ILE 63 far 0 87 0 - 8.7-10.9 HB2 LEU 84 - HA ILE 63 far 0 76 0 - 9.6-11.8 Violated in 14 structures by 0.13 A. Peak 8685 from cnoeabs.peaks (6.80, 1.44, 28.56 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 67 + HD2 LYS 65 OK 93 93 100 100 2.0-5.4 4695/3.0=72, 4696/3.0=71...(20) QE TYR 67 + HD3 LYS 65 OK 93 93 100 100 2.9-5.2 4695/3.0=72, 4696/3.0=71...(20) Violated in 0 structures by 0.00 A. Peak 8686 from cnoeabs.peaks (4.57, 1.27, 14.08 ppm; 5.05 A): 4 out of 6 assignments used, quality = 1.00: HA ASN 99 + QD1 ILE 80 OK 97 97 100 100 4.6-5.3 7677/7419=83...(11) HA ASP 47 + QD1 ILE 80 OK 84 95 100 89 4.1-6.1 3.6/7395=66...(8) HA ASN 79 + QD1 ILE 80 OK 82 83 100 99 6.3-6.5 3.5/4097=80, ~7369=45...(8) HA LEU 45 + QD1 ILE 80 OK 31 65 100 48 5.4-6.3 3.6/7399=35, 208/7395=19 HA GLU 82 - QD1 ILE 80 far 0 78 0 - 8.2-8.6 HA THR 95 - QD1 ILE 80 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (3.09, 4.22, 60.97 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.95: HD3 ARG 53 + HA VAL 26 OK 95 100 95 100 2.5-6.8 8429=90, 1.8/8428=82...(12) HB3 HIS 10 - HA SER 13 far 5 97 5 - 4.3-10.9 HB3 CYS 52 - HA VAL 26 far 0 76 0 - 7.8-9.9 Violated in 2 structures by 0.12 A. Peak 8690 from cnoeabs.peaks (3.18, 4.22, 60.97 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.85: HD2 ARG 53 + HA VAL 26 OK 85 100 85 100 2.3-6.3 8428=95, 1.8/8689=76...(13) HB2 HIS 10 - HA SER 13 far 4 72 5 - 5.4-11.8 Violated in 3 structures by 0.26 A. Peak 8691 from cnoeabs.peaks (1.73, 4.21, 60.93 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.94: HB2 ARG 53 + HA VAL 26 OK 94 94 100 100 2.9-4.0 8427=93, 8432/3.0=74...(17) Violated in 0 structures by 0.00 A. Peak 8704 from cnoeabs.peaks (7.09, 3.15, 42.96 ppm; 4.63 A): 4 out of 6 assignments used, quality = 1.00: HE ARG 92 + HD2 ARG 92 OK 96 96 100 100 2.3-2.9 2.9=100 HE ARG 92 + HD3 ARG 92 OK 96 96 100 100 2.3-2.9 2.9=100 H LEU 93 + HD2 ARG 92 OK 69 100 70 98 4.7-7.1 452/3.5=71, 453/3.5=68...(6) H LEU 93 + HD3 ARG 92 OK 44 100 45 98 4.8-7.0 452/3.5=71, 453/3.5=68...(6) HZ PHE 96 - HD3 ARG 81 far 0 43 0 - 7.9-11.5 QD PHE 83 - HD3 ARG 81 far 0 38 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 8705 from cnoeabs.peaks (7.09, 1.51, 26.76 ppm; 4.27 A): 5 out of 7 assignments used, quality = 1.00: HE ARG 92 + HG2 ARG 92 OK 90 90 100 100 2.6-4.0 4.0=100 HE ARG 92 + HG3 ARG 92 OK 90 90 100 100 2.1-4.1 4.0=100 H LEU 93 + HG3 ARG 92 OK 79 100 80 99 4.7-5.9 452/3.0=70, 451/3.9=67...(8) H LEU 93 + HG2 ARG 92 OK 64 100 65 99 4.6-6.0 452/3.0=70, 451/3.9=67...(9) H LEU 93 + HG LEU 91 OK 43 43 100 99 4.3-5.7 7594/3.0=63, 7582/3.0=51...(11) QD PHE 83 - HG LEU 91 poor 7 27 25 - 5.4-7.9 HE ARG 92 - HG LEU 91 far 0 35 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (2.98, 3.81, 63.22 ppm; 4.72 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 31 - HB3 SER 29 far 5 99 5 - 5.0-12.2 HE2 LYS 31 - HB2 SER 29 far 5 99 5 - 5.5-11.8 HE3 LYS 31 - HB3 SER 29 far 0 99 0 - 6.5-12.3 HE3 LYS 31 - HB2 SER 29 far 0 99 0 - 6.9-11.9 Violated in 19 structures by 2.58 A. Peak 8716 from cnoeabs.peaks (0.92, 2.66, 40.70 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.22: QD1 LEU 126 + HB3 ASP 123 OK 22 92 25 95 4.2-9.7 8717/1.8=83...(4) QD1 LEU 117 - HB3 ASP 123 far 0 93 0 - 7.8-9.5 Violated in 19 structures by 2.33 A. Peak 8717 from cnoeabs.peaks (0.92, 2.75, 40.70 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.30: QD1 LEU 126 + HB2 ASP 123 OK 30 92 35 92 3.2-9.5 8716/1.8=78...(3) QD1 LEU 117 - HB2 ASP 123 far 0 93 0 - 8.0-9.6 QD1 LEU 55 - HB2 ASP 123 far 0 96 0 - 9.8-14.4 Violated in 19 structures by 2.25 A. Peak 8721 from cnoeabs.peaks (7.20, 2.70, 41.75 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 67 + HE3 LYS 65 OK 99 99 100 100 3.1-5.7 2.2/4695=91, ~4696=69...(14) H LYS 65 + HE3 LYS 65 OK 49 83 60 98 4.6-6.9 1086/3.0=34, 1084/3.8=33...(12) HE ARG 81 - HE3 LYS 65 far 0 96 0 - 6.7-17.7 Violated in 3 structures by 0.01 A. Peak 8723 from cnoeabs.peaks (7.20, 2.56, 41.75 ppm; 4.71 A): 3 out of 6 assignments used, quality = 1.00: QD TYR 67 + HE2 LYS 65 OK 99 99 100 100 2.3-5.0 2.2/4696=83, ~4695=62...(15) QD TYR 102 + HE3 LYS 46 OK 35 35 100 100 2.5-4.3 ~8580=61, ~4753=52...(17) H LYS 65 + HE2 LYS 65 OK 20 83 25 98 4.9-7.3 4.6/5681=42, 1086/3.0=30...(13) HE ARG 81 - HE2 LYS 65 far 0 96 0 - 8.4-18.3 QD PHE 107 - HE3 LYS 46 far 0 68 0 - 9.0-11.5 QD TYR 67 - HE3 LYS 46 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (8.59, 0.89, 24.43 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: H VAL 18 + QD2 LEU 41 OK 99 99 100 100 2.8-4.2 825/8266=80, 8729/2.1=75...(12) H SER 29 - QD2 LEU 41 far 0 85 0 - 7.9-11.3 H ILE 34 - QD2 LEU 41 far 0 100 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (8.60, 0.93, 24.55 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.95: H VAL 18 + QD1 LEU 41 OK 95 96 100 100 3.3-4.5 6354=76, 825/8267=71...(13) H SER 29 - QD1 LEU 27 poor 18 61 30 - 2.7-7.5 H SER 29 - QD1 LEU 41 far 0 95 0 - 6.6-12.2 H VAL 18 - QD1 LEU 27 far 0 63 0 - 6.9-8.5 H ILE 34 - QD1 LEU 41 far 0 97 0 - 7.9-10.8 Violated in 2 structures by 0.02 A. Peak 8730 from cnoeabs.peaks (0.06, 3.75, 57.78 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HA LEU 54 OK 100 100 100 100 2.7-3.5 6993/3206=94, 6467=87...(6) Violated in 0 structures by 0.00 A. Peak 8731 from cnoeabs.peaks (0.62, 1.15, 42.10 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + HB3 LEU 54 OK 100 100 100 100 2.0-2.9 6510/3.0=68, 8239/1.8=59...(19) QG1 VAL 26 + HB3 LEU 54 OK 99 99 100 100 2.5-3.2 6506/3.0=73, 8236/4.0=47...(19) QD1 LEU 45 - HB3 LEU 54 far 11 71 15 - 5.3-7.4 QD1 LEU 51 - HB3 LEU 54 far 0 100 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (3.90, 2.31, 35.00 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 53 + HG3 GLU 56 OK 98 99 100 100 3.4-5.4 6069/3.0=79, 1635/4.9=57...(14) HB THR 62 + HG3 GLU 56 OK 74 85 100 88 3.6-6.4 4.4/8303=51, 7023/4.0=32...(7) HB3 ASN 79 - HG3 GLU 56 far 0 96 0 - 8.5-12.3 HD2 PRO 68 - HG3 GLU 56 far 0 89 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 8738 from cnoeabs.peaks (0.68, 2.19, 29.69 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 77 + HB2 GLU 73 OK 93 93 100 99 3.3-5.5 4761/4756=58...(13) QD1 LEU 77 + HG12 ILE 80 OK 30 56 55 100 5.8-6.8 7420/2.1=76, ~7419=75...(9) HG3 GLU 75 - HB2 GLU 73 far 0 63 0 - 7.5-9.3 QG1 VAL 66 - HG12 ILE 80 far 0 45 0 - 7.5-9.9 HG3 GLU 75 - HG12 ILE 80 far 0 34 0 - 8.1-12.4 QD1 LEU 21 - HG12 ILE 80 far 0 45 0 - 8.9-10.6 Violated in 5 structures by 0.06 A. Peak 8739 from cnoeabs.peaks (0.59, 2.19, 29.69 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 77 + HB2 GLU 73 OK 93 93 100 100 3.9-6.4 2.1/8738=62, ~7439=54...(13) QD2 LEU 77 + HG12 ILE 80 OK 56 56 100 100 3.7-4.6 7419/2.1=80, 7424/3.0=73...(12) QG1 VAL 50 - HG12 ILE 80 far 0 47 0 - 7.1-8.8 QG1 VAL 26 - HG12 ILE 80 far 0 37 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8740 from cnoeabs.peaks (0.58, 1.84, 35.91 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 77 + HG3 GLU 73 OK 99 99 100 100 3.3-5.6 7346=59, 2.1/8741=47...(17) QD2 LEU 77 + HG2 GLU 73 OK 64 99 65 100 3.9-6.4 7346/1.8=57, 2.1/8741=47...(17) QD2 LEU 77 - HG2 GLU 75 far 0 64 0 - 7.0-8.5 Violated in 12 structures by 0.11 A. Peak 8741 from cnoeabs.peaks (0.67, 1.84, 35.91 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 77 + HG2 GLU 73 OK 74 78 100 94 2.1-5.0 7354=34, 7354/1.8=28...(16) QD1 LEU 77 + HG3 GLU 73 OK 74 78 100 94 2.3-4.4 7354=33, 7354/1.8=28...(17) QD1 LEU 77 - HG2 GLU 75 far 0 45 0 - 6.5-7.7 QG1 VAL 66 - HG2 GLU 75 far 0 33 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 8742 from cnoeabs.peaks (1.74, 1.03, 27.12 ppm; 4.21 A): 3 out of 8 assignments used, quality = 0.99: HB2 LEU 45 + QD2 LEU 101 OK 97 97 100 100 2.2-3.9 6839/2.1=73, ~6840=54...(18) HB3 LYS 46 + QD2 LEU 101 OK 48 99 50 98 4.6-7.0 ~6859=42, ~7702=42...(16) HG2 GLN 42 + QD2 LEU 101 OK 38 90 50 84 5.3-7.6 6800/2.1=39, ~6801=35...(8) HD3 LYS 109 - QD2 LEU 101 far 0 78 0 - 7.7-10.2 HD2 LYS 109 - QD2 LEU 101 far 0 85 0 - 8.0-10.3 HB3 LEU 55 - QD2 LEU 101 far 0 68 0 - 8.3-9.6 HG LEU 117 - QD2 LEU 101 far 0 85 0 - 8.7-11.3 HB2 ARG 53 - QD2 LEU 101 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (7.09, 0.99, 22.75 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 96 + QD1 LEU 101 OK 96 96 100 100 4.0-5.1 4729/2.1=83...(16) QD PHE 83 - QD1 LEU 101 far 0 78 0 - 6.2-7.4 QD PHE 40 - QD1 LEU 101 far 0 63 0 - 7.6-8.6 Violated in 15 structures by 0.17 A. Peak 8744 from cnoeabs.peaks (7.26, 0.99, 22.75 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 96 + QD1 LEU 101 OK 93 93 100 100 3.7-4.5 2.2/8743=66...(20) QD PHE 96 + QD1 LEU 101 OK 89 95 95 100 4.9-5.7 4715/7709=54...(17) Violated in 1 structures by 0.01 A. Peak 8746 from cnoeabs.peaks (6.95, 3.02, 41.85 ppm; 3.99 A): 4 out of 6 assignments used, quality = 0.84: HD22 ASN 106 + HE3 LYS 109 OK 51 96 55 96 4.3-7.0 7800/3.5=40, 7801=38...(10) HD22 ASN 106 + HE2 LYS 109 OK 37 96 40 96 3.8-6.9 7800/3.5=40, 7801/1.8=33...(10) HD22 ASN 108 + HE3 LYS 109 OK 32 78 80 50 3.0-8.1 7498/3.5=31, 7833/3.5=17 HD22 ASN 108 + HE2 LYS 109 OK 26 78 65 50 3.2-7.9 7498/3.5=31, 7833/3.5=17 H LEU 101 - HE2 LYS 109 far 0 85 0 - 5.6-9.2 H LEU 101 - HE3 LYS 109 far 0 85 0 - 6.1-9.5 Violated in 9 structures by 0.02 A. Peak 8747 from cnoeabs.peaks (3.85, 0.98, 21.91 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 15 + QG1 VAL 18 OK 99 100 100 99 4.2-5.2 6320=78, 6319/2.1=69...(10) HA THR 19 + QG1 VAL 18 OK 97 97 100 100 2.9-3.9 6372=71, 3.0/50=59...(18) HA THR 33 - QG1 VAL 18 far 5 99 5 - 5.1-7.6 HA LYS 119 - QD2 LEU 58 far 0 72 0 - 6.6-9.1 HB THR 33 - QG1 VAL 18 far 0 98 0 - 7.1-9.6 HA THR 116 - QD2 LEU 58 far 0 65 0 - 8.1-9.6 HB2 SER 35 - QG1 VAL 18 far 0 100 0 - 8.3-10.5 HB2 SER 13 - QG1 VAL 18 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8748 from cnoeabs.peaks (4.56, 0.99, 21.76 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.92: HB THR 121 + QD2 LEU 58 OK 92 100 95 97 2.6-5.6 8082=48, 8749/2.1=45...(17) HA LEU 27 - QG1 VAL 18 far 0 58 0 - 5.5-7.2 HA GLU 82 - QD2 LEU 58 far 0 89 0 - 9.5-13.4 Violated in 8 structures by 0.29 A. Peak 8749 from cnoeabs.peaks (4.56, 1.00, 25.81 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: HB THR 121 + QD1 LEU 58 OK 100 100 100 100 2.1-4.9 8748/2.1=95, 2.1/7062=71...(16) HA LEU 27 - QD1 LEU 58 far 0 76 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.22, 3.89, 59.20 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.90: HG2 GLU 56 + HA ARG 53 OK 75 76 100 99 2.8-5.9 3.0/6069=73, 4.9/1635=50...(13) HB VAL 26 + HA ARG 53 OK 60 63 95 100 4.5-6.6 2.1/6505=81, 8210/3.0=50...(17) HB2 PRO 68 - HA ARG 53 far 0 97 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (3.86, 4.42, 54.38 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: HA THR 33 + HA LYS 32 OK 100 100 100 100 4.3-4.4 2.9/129=79, 3.0/6617=55...(17) HB THR 33 + HA LYS 32 OK 99 100 100 99 4.5-4.7 6617=86, 2579/129=75...(10) HB2 SER 35 - HA LYS 32 far 0 100 0 - 8.2-11.4 Violated in 13 structures by 0.01 A. Peak 8753 from cnoeabs.peaks (3.86, 1.79, 34.15 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: HA THR 33 + HB2 LYS 32 OK 100 100 100 100 4.7-5.7 2.9/130=85, ~5528=57...(18) HB THR 33 + HB2 LYS 32 OK 100 100 100 100 4.8-5.6 2579/130=82, 6616/1.8=75...(9) HB2 SER 35 - HB2 LYS 32 far 0 100 0 - 6.8-11.0 Violated in 7 structures by 0.07 A. Peak 8754 from cnoeabs.peaks (3.85, 1.64, 34.15 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: HA THR 33 + HB3 LYS 32 OK 98 98 100 100 4.4-4.7 2.9/5528=88, ~130=66...(23) HB THR 33 + HB3 LYS 32 OK 97 97 100 100 3.9-4.4 2579/5528=83, 6616=79...(12) HB2 SER 35 - HB3 LYS 32 far 15 100 15 - 5.8-9.3 HA GLU 15 - HB3 LYS 32 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (2.92, 1.79, 34.15 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 32 + HB2 LYS 32 OK 100 100 100 100 3.5-5.4 4.7=100 HE3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.7-5.0 4.7=100 HB2 PHE 40 - HB2 LYS 32 far 0 71 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 8756 from cnoeabs.peaks (2.91, 1.64, 34.15 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 32 + HB3 LYS 32 OK 97 97 100 100 2.6-4.7 4.7=100 HE3 LYS 32 + HB3 LYS 32 OK 97 97 100 100 2.5-4.8 4.7=100 HB2 PHE 40 - HB3 LYS 32 far 0 89 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (1.92, 1.54, 33.77 ppm; 4.55 A): 4 out of 10 assignments used, quality = 0.93: HB3 GLU 64 + HB3 LYS 65 OK 51 97 100 53 3.1-5.8 302/4.0=35, 7157/3.0=9...(6) HB3 GLU 64 + HB2 LYS 65 OK 51 97 100 53 3.7-5.8 302/4.0=35, 7157/3.0=9...(6) HB2 GLU 64 + HB3 LYS 65 OK 45 96 90 53 3.5-6.8 302/4.0=35, 7157/3.0=8...(6) HB2 GLU 64 + HB2 LYS 65 OK 45 96 90 53 3.5-6.8 302/4.0=35, 7157/3.0=8...(6) HB2 ARG 81 - HB3 LYS 65 far 0 89 0 - 7.9-12.4 HB3 ARG 85 - HB2 LYS 65 far 0 78 0 - 7.9-12.4 HB3 ARG 85 - HB3 LYS 65 far 0 78 0 - 8.2-11.0 HB2 ARG 85 - HB2 LYS 65 far 0 78 0 - 8.7-13.3 HB2 ARG 81 - HB2 LYS 65 far 0 89 0 - 8.8-12.7 HB2 ARG 85 - HB3 LYS 65 far 0 78 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.54, 1.54, 33.77 ppm; 5.17 A): 4 out of 4 assignments used, quality = 0.99: HE2 LYS 65 + HB3 LYS 65 OK 90 90 100 100 2.3-5.3 5.0=100 HE2 LYS 65 + HB2 LYS 65 OK 90 90 100 100 2.7-5.5 5.0=100 HG2 GLU 82 + HB3 LYS 65 OK 27 60 95 47 3.9-6.8 7444/4.0=38, 8649/7169=7...(5) HG2 GLU 82 + HB2 LYS 65 OK 24 60 85 47 3.7-7.8 7444/4.0=38, 8649/7169=7...(5) Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.70, 1.54, 33.77 ppm; 5.45 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-5.5 5.0=100 HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-5.2 5.0=100 Violated in 0 structures by 0.00 A. Peak 4525 from aronoe.peaks (4.63, 7.06, 119.66 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: * HA HIS 10 + HD2 HIS 10 OK 99 100 100 99 2.1-4.5 4.6=98, 3.0/4527=77 Violated in 0 structures by 0.00 A. Peak 4526 from aronoe.peaks (3.15, 7.06, 119.66 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4527 from aronoe.peaks (3.08, 7.06, 119.66 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.95: * HB3 HIS 10 + HD2 HIS 10 OK 95 100 100 95 2.7-3.8 4.0=90, 3.0/4525=45 Violated in 0 structures by 0.00 A. Peak 4528 from aronoe.peaks (7.06, 7.06, 119.66 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 (4.60, 7.28, 127.00 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.90: * HA TRP 20 + HD1 TRP 20 OK 90 100 100 90 2.5-2.7 2022=60, 5986/4631=31...(6) Violated in 0 structures by 0.00 A. Peak 4533 from aronoe.peaks (3.70, 7.28, 127.00 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4534 from aronoe.peaks (3.22, 7.28, 127.00 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4535 from aronoe.peaks (7.28, 7.28, 127.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 20 + HD1 TRP 20 OK 100 100 - 100 Peak 4537 from aronoe.peaks (10.21, 7.28, 127.00 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4542 from aronoe.peaks (7.54, 7.54, 120.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HE3 TRP 20 + HE3 TRP 20 OK 98 98 - 100 Peak 4544 from aronoe.peaks (6.89, 7.54, 120.47 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HE3 TRP 20 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4548 from aronoe.peaks (7.54, 6.89, 120.48 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HZ3 TRP 20 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4550 from aronoe.peaks (6.89, 6.89, 120.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HZ3 TRP 20 OK 99 99 - 100 Peak 4552 from aronoe.peaks (6.79, 6.89, 120.48 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: * HH2 TRP 20 + HZ3 TRP 20 OK 99 99 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4555 from aronoe.peaks (10.21, 7.33, 114.08 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4556 from aronoe.peaks (6.89, 7.33, 114.08 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HZ2 TRP 20 OK 99 100 100 99 4.3-4.3 4.3=94, ~4636=39...(6) Violated in 20 structures by 0.08 A. Peak 4557 from aronoe.peaks (7.33, 7.33, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HZ2 TRP 20 OK 100 100 - 100 Peak 4558 from aronoe.peaks (6.79, 7.33, 114.08 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4560 from aronoe.peaks (7.54, 6.79, 122.83 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 20 + HH2 TRP 20 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4562 from aronoe.peaks (6.89, 6.79, 122.83 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4563 from aronoe.peaks (7.33, 6.79, 122.83 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4564 from aronoe.peaks (6.79, 6.79, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HH2 TRP 20 OK 100 100 - 100 Peak 4565 from aronoe.peaks (4.34, 7.12, 131.20 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.4-3.1 3.7=100 HB THR 17 - QD PHE 40 far 0 97 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 4566 from aronoe.peaks (2.90, 7.12, 131.20 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.7 2.5=100 HE2 LYS 32 - QD PHE 40 far 4 76 5 - 4.2-13.7 HE3 LYS 32 - QD PHE 40 far 4 73 5 - 3.6-13.5 HB3 ASN 12 - QD PHE 40 far 0 92 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4567 from aronoe.peaks (3.35, 7.12, 131.20 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 4568 from aronoe.peaks (7.12, 7.12, 131.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 4569 from aronoe.peaks (7.22, 7.12, 131.20 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 H VAL 26 - QD PHE 40 far 0 60 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 4570 from aronoe.peaks (7.29, 7.12, 131.20 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.91: * HZ PHE 40 + QD PHE 40 OK 91 100 100 91 3.8-3.8 3.8=68, 6352/6351=26...(10) Violated in 20 structures by 0.46 A. Peak 4571 from aronoe.peaks (7.12, 7.22, 131.06 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 83 - QE PHE 96 lone 5 48 75 14 2.6-4.5 7392/4831=5, 6942/6941=4...(4) H LEU 93 - QE PHE 96 far 0 26 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4572 from aronoe.peaks (7.22, 7.22, 131.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 96 + QE PHE 96 OK 28 28 - 100 Peak 4573 from aronoe.peaks (7.29, 7.22, 131.06 ppm; 2.72 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 96 + QE PHE 96 OK 32 32 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4574 from aronoe.peaks (7.12, 7.29, 129.72 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HZ PHE 40 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4575 from aronoe.peaks (7.22, 7.29, 129.72 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 40 + HZ PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 H VAL 26 - HZ PHE 40 far 0 60 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 4576 from aronoe.peaks (7.29, 7.29, 129.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 4577 from aronoe.peaks (4.82, 7.20, 133.94 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.93: * HA TYR 67 + QD TYR 67 OK 93 100 100 93 1.9-3.2 3.7=73, 3.0/4829=51...(7) Violated in 0 structures by 0.00 A. Peak 4578 from aronoe.peaks (2.84, 7.20, 133.94 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 0 99 0 - 5.1-6.5 HG CYS 52 - QD TYR 67 far 0 92 0 - 5.1-8.4 HB2 CYS 76 - QD TYR 67 far 0 87 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 4579 from aronoe.peaks (2.83, 7.20, 133.94 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 * HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 0 98 0 - 5.1-6.5 HG CYS 52 - QD TYR 67 far 0 87 0 - 5.1-8.4 HB2 CYS 76 - QD TYR 67 far 0 92 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 4580 from aronoe.peaks (7.20, 7.20, 133.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 67 + QD TYR 67 OK 100 100 - 100 Peak 4581 from aronoe.peaks (6.79, 7.20, 133.94 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QD TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4582 from aronoe.peaks (7.20, 6.79, 117.59 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 67 + QE TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 H LYS 65 - QE TYR 67 far 0 90 0 - 6.0-7.5 HE ARG 81 - QE TYR 67 far 0 90 0 - 7.5-12.5 QD TYR 102 - QE TYR 67 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4583 from aronoe.peaks (6.79, 6.79, 117.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QE TYR 67 OK 100 100 - 100 Peak 4596 from aronoe.peaks (4.82, 7.28, 133.89 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: * HA PHE 96 + QD PHE 96 OK 98 98 100 100 3.7-3.7 3.7=100 HA ASP 97 + QD PHE 96 OK 67 68 100 98 3.7-4.3 4.8/4560=40, 3.0/481=38...(13) Violated in 0 structures by 0.00 A. Peak 4597 from aronoe.peaks (3.51, 7.28, 133.89 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.99: * HB2 PHE 96 + QD PHE 96 OK 99 99 100 100 2.3-2.4 2.4=100 HA LEU 84 - QD PHE 96 far 0 99 0 - 5.4-6.0 HB2 PHE 83 - QD PHE 96 far 0 99 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 4598 from aronoe.peaks (2.94, 7.28, 133.89 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 96 + QD PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4599 from aronoe.peaks (7.28, 7.28, 133.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 96 + QD PHE 96 OK 100 100 - 100 Peak 4600 from aronoe.peaks (7.24, 7.28, 133.89 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 96 + QD PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 102 - QD PHE 96 far 0 83 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 4601 from aronoe.peaks (7.08, 7.28, 133.89 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.96: * HZ PHE 96 + QD PHE 96 OK 96 100 100 96 3.8-3.8 3.8=78, 4734/4715=27...(13) H LEU 93 - QD PHE 96 far 0 96 0 - 9.6-10.2 Violated in 20 structures by 0.30 A. Peak 4602 from aronoe.peaks (7.28, 7.24, 130.77 ppm; 2.56 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 96 + QE PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 39 39 100 100 2.2-2.2 2.2=100 H VAL 26 - QE PHE 40 far 0 31 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 4603 from aronoe.peaks (7.24, 7.24, 130.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 96 + QE PHE 96 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 33 33 - 100 Peak 4604 from aronoe.peaks (7.08, 7.24, 130.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 96 + QE PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 H LEU 93 - QE PHE 96 far 0 96 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4606 from aronoe.peaks (7.24, 7.08, 129.00 ppm; 2.85 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 96 + HZ PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 96 + HZ PHE 96 OK 42 60 100 70 3.8-3.8 3.8=42, 4715/4734=9...(10) QD TYR 102 - HZ PHE 96 far 0 83 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 4607 from aronoe.peaks (7.08, 7.08, 129.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 96 + HZ PHE 96 OK 100 100 - 100 Peak 4608 from aronoe.peaks (4.04, 7.22, 133.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.97: * HA TYR 102 + QD TYR 102 OK 97 97 100 100 2.0-2.4 4691=85, 2.9/4737=41...(19) HA PHE 107 - QD TYR 102 far 0 57 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4609 from aronoe.peaks (3.04, 7.22, 133.31 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 4610 from aronoe.peaks (3.00, 7.22, 133.31 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 4611 from aronoe.peaks (7.22, 7.22, 133.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 102 + QD TYR 102 OK 100 100 - 100 Peak 4612 from aronoe.peaks (6.87, 7.22, 133.31 ppm; 2.74 A): 1 out of 4 assignments used, quality = 1.00: * QE TYR 102 + QD TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 103 - QD TYR 102 far 3 65 5 - 3.5-4.6 H LYS 46 - QD TYR 102 far 0 63 0 - 5.3-6.5 HE22 GLN 105 - QD TYR 102 far 0 81 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 4613 from aronoe.peaks (7.22, 6.87, 117.78 ppm; 2.65 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 102 + QE TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 67 - QE TYR 102 far 0 78 0 - 8.2-9.8 QE PHE 96 - QE TYR 102 far 0 76 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4614 from aronoe.peaks (6.87, 6.87, 117.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 102 + QE TYR 102 OK 100 100 - 100 Peak 4615 from aronoe.peaks (4.01, 7.19, 131.77 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 107 + QD PHE 107 OK 99 100 100 99 2.2-2.8 4826=70, 7811/4812=35...(16) HA ALA 14 - QD PHE 107 far 0 92 0 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 4616 from aronoe.peaks (3.11, 7.19, 131.77 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.6 2.4=100 HB3 ASP 100 - QD PHE 107 far 0 100 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 4617 from aronoe.peaks (2.84, 7.19, 131.77 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.7 2.4=100 HB2 ASP 36 - QD PHE 107 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 4618 from aronoe.peaks (7.19, 7.19, 131.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QD PHE 107 OK 100 100 - 100 Peak 4619 from aronoe.peaks (6.99, 7.19, 131.77 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + QD PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - QD PHE 107 far 0 93 0 - 5.5-8.3 H LEU 101 - QD PHE 107 far 0 89 0 - 6.0-7.0 HD22 ASN 12 - QD PHE 107 far 0 57 0 - 6.8-13.1 Violated in 0 structures by 0.00 A. Peak 4620 from aronoe.peaks (6.75, 7.19, 131.77 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QD PHE 107 OK 100 100 100 100 3.8-3.8 4624=81, 4781/4811=33...(26) HE21 GLN 42 + QD PHE 107 OK 66 97 75 90 3.1-6.1 3.5/6780=33...(13) Violated in 14 structures by 0.16 A. Peak 4621 from aronoe.peaks (7.19, 6.99, 129.89 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4622 from aronoe.peaks (6.99, 6.99, 129.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 107 + QE PHE 107 OK 100 100 - 100 Peak 4623 from aronoe.peaks (6.75, 6.99, 129.89 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 42 - QE PHE 107 poor 17 97 25 68 3.2-7.2 3.5/6777=17, 4620/2.2=16...(10) Violated in 0 structures by 0.00 A. Peak 4624 from aronoe.peaks (7.19, 6.75, 127.42 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HZ PHE 107 OK 100 100 100 100 3.8-3.8 3.8=90, 4811/4781=39...(26) Violated in 20 structures by 0.13 A. Peak 4625 from aronoe.peaks (6.99, 6.75, 127.42 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + HZ PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - HZ PHE 107 far 0 57 0 - 8.2-13.7 HD22 ASN 108 - HZ PHE 107 far 0 93 0 - 9.4-11.6 H LEU 101 - HZ PHE 107 far 0 88 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4626 from aronoe.peaks (6.75, 6.75, 127.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 107 + HZ PHE 107 OK 100 100 - 100 Peak 4627 from aronoe.peaks (1.45, 7.28, 127.00 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 24 + HD1 TRP 20 OK 99 100 100 100 2.9-4.0 2.1/4630=75, 2.1/4629=70...(14) HG3 ARG 57 - HD1 TRP 20 far 0 80 0 - 6.7-9.2 HG2 LYS 119 - HD1 TRP 20 far 0 93 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 4628 from aronoe.peaks (1.30, 7.28, 127.00 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 23 + HD1 TRP 20 OK 93 93 100 100 2.7-3.6 6449=86, 2.1/4631=79...(11) QG2 THR 17 - HD1 TRP 20 far 0 67 0 - 6.4-7.1 HG LEU 54 - HD1 TRP 20 far 0 78 0 - 8.3-9.7 HG3 LYS 119 - HD1 TRP 20 far 0 88 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4629 from aronoe.peaks (0.65, 7.28, 127.00 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.91: QD2 LEU 24 + HD1 TRP 20 OK 91 91 100 100 2.6-4.2 2.1/4630=77, 2.1/4627=72...(16) QG2 VAL 26 - HD1 TRP 20 far 0 75 0 - 6.0-7.1 QD1 LEU 21 - HD1 TRP 20 far 0 99 0 - 6.9-7.5 QD1 LEU 45 - HD1 TRP 20 far 0 100 0 - 10.0-11.2 Violated in 6 structures by 0.02 A. Peak 4630 from aronoe.peaks (0.05, 7.28, 127.00 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + HD1 TRP 20 OK 99 99 100 100 3.3-3.9 6476=69, 2.1/4627=65...(16) Violated in 1 structures by 0.00 A. Peak 4631 from aronoe.peaks (4.51, 7.28, 127.00 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.36: HB THR 23 + HD1 TRP 20 OK 36 99 40 92 4.5-6.4 5986/4532=71...(3) Violated in 20 structures by 1.42 A. Peak 4632 from aronoe.peaks (8.26, 7.28, 127.00 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.84: H TRP 20 + HD1 TRP 20 OK 84 84 100 100 4.9-5.0 3.0/4532=89, 835=80...(7) Violated in 20 structures by 0.29 A. Peak 4634 from aronoe.peaks (5.52, 7.28, 127.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.87: HD21 ASN 118 + HD1 TRP 20 OK 87 99 90 98 3.6-6.8 1.7/4635=79, 8139/2.6=55...(5) Violated in 8 structures by 0.30 A. Peak 4635 from aronoe.peaks (6.13, 7.28, 127.00 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.94: HD22 ASN 118 + HD1 TRP 20 OK 94 100 95 99 2.7-7.0 1.7/4634=80, 8140/2.6=55...(7) Violated in 3 structures by 0.18 A. Peak 4636 from aronoe.peaks (6.79, 7.54, 120.47 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: HH2 TRP 20 + HE3 TRP 20 OK 97 99 100 98 4.3-4.3 4.3=93, ~4556=39...(6) Violated in 20 structures by 0.10 A. Peak 4637 from aronoe.peaks (4.23, 7.54, 120.47 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: HA THR 17 + HE3 TRP 20 OK 99 99 100 100 2.0-3.1 3.2/6344=79, 6343=76...(10) HA SER 13 - HE3 TRP 20 far 0 86 0 - 7.0-9.0 HB THR 19 - HE3 TRP 20 far 0 88 0 - 7.2-8.4 HA ILE 22 - HE3 TRP 20 far 0 86 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 4638 from aronoe.peaks (3.71, 7.54, 120.47 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 20 + HE3 TRP 20 OK 99 99 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 4639 from aronoe.peaks (3.20, 7.54, 120.47 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.71: HB3 TRP 20 + HE3 TRP 20 OK 71 71 100 100 2.4-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 4640 from aronoe.peaks (1.32, 7.54, 120.47 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 17 + HE3 TRP 20 OK 97 97 100 100 1.9-2.9 6344=97, 6345/2.5=67...(12) QG2 THR 23 - HE3 TRP 20 far 0 99 0 - 6.0-6.7 HG3 LYS 119 - HE3 TRP 20 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4641 from aronoe.peaks (0.68, 7.54, 120.47 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 54 + HE3 TRP 20 OK 71 73 100 96 3.5-4.5 ~6979=46, 4664/4636=39...(11) QD2 LEU 24 - HE3 TRP 20 poor 20 78 30 84 5.6-6.9 6386/5.3=44, 6556/5.0=32...(7) Violated in 0 structures by 0.00 A. Peak 4642 from aronoe.peaks (0.23, 7.54, 120.47 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + HE3 TRP 20 OK 99 99 100 100 2.5-3.5 6394=98, 6396/2.5=78...(14) QD1 LEU 54 + HE3 TRP 20 OK 82 82 100 99 4.0-4.7 2.1/4641=58, 6979/2.5=57...(14) Violated in 0 structures by 0.00 A. Peak 4643 from aronoe.peaks (1.32, 6.89, 120.48 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 17 + HZ3 TRP 20 OK 92 92 100 100 2.2-3.7 6345=92, 6344/2.5=79...(15) QG2 THR 23 - HZ3 TRP 20 far 0 99 0 - 7.5-8.1 HG3 LYS 119 - HZ3 TRP 20 far 0 99 0 - 7.7-10.5 HG CYS 87 - HZ3 TRP 20 far 0 99 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 4644 from aronoe.peaks (1.16, 6.89, 120.48 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.95: HB3 LEU 54 + HZ3 TRP 20 OK 87 98 90 99 5.1-6.2 3.1/6979=59, ~4664=44...(12) QD2 LEU 117 + HZ3 TRP 20 OK 61 61 100 100 2.5-4.9 8000/2.4=56, 7999=52...(16) QG2 VAL 50 - HZ3 TRP 20 far 0 61 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 4645 from aronoe.peaks (0.85, 6.89, 120.48 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 114 + HZ3 TRP 20 OK 99 99 100 100 3.3-4.0 7949=97, 7959/6345=56...(14) QG1 VAL 115 - HZ3 TRP 20 far 4 74 5 - 5.4-6.9 QD1 LEU 93 - HZ3 TRP 20 far 0 72 0 - 7.0-8.2 QD1 LEU 59 - HZ3 TRP 20 far 0 95 0 - 7.5-11.5 QD2 LEU 59 - HZ3 TRP 20 far 0 58 0 - 7.8-11.6 QD2 LEU 55 - HZ3 TRP 20 far 0 99 0 - 8.1-10.2 HG13 ILE 22 - HZ3 TRP 20 far 0 90 0 - 9.6-11.8 QD2 LEU 126 - HZ3 TRP 20 far 0 83 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 4646 from aronoe.peaks (0.70, 6.89, 120.48 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 54 + HZ3 TRP 20 OK 99 99 100 100 2.3-3.1 4664/2.4=83, 2.1/6979=62...(18) QD1 LEU 114 + HZ3 TRP 20 OK 76 76 100 100 3.4-4.6 2.1/7949=82, 3.1/4821=53...(13) Violated in 0 structures by 0.00 A. Peak 4647 from aronoe.peaks (0.21, 6.89, 120.48 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ3 TRP 20 OK 99 99 100 100 2.7-4.1 6979=100, 6978/2.4=87...(15) QD2 LEU 21 + HZ3 TRP 20 OK 76 76 100 100 2.4-3.6 6396=77, 6394/2.5=70...(13) Violated in 0 structures by 0.00 A. Peak 4648 from aronoe.peaks (3.55, 7.33, 114.08 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 118 + HZ2 TRP 20 OK 99 100 100 99 2.4-3.9 8019=87, 8018/2.5=49...(14) HA LEU 51 - HZ2 TRP 20 far 0 97 0 - 8.4-10.2 HD2 PRO 60 - HZ2 TRP 20 far 0 100 0 - 8.5-10.6 Violated in 2 structures by 0.03 A. Peak 4649 from aronoe.peaks (1.76, 7.33, 114.08 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 117 + HZ2 TRP 20 OK 100 100 100 100 2.7-4.9 2.1/4651=65, 7996/2.5=62...(17) HB2 LEU 117 + HZ2 TRP 20 OK 44 98 45 100 3.0-6.6 3.1/4651=54, 7994/2.5=51...(18) HB2 LEU 91 - HZ2 TRP 20 far 0 57 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4650 from aronoe.peaks (1.37, 7.33, 114.08 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 121 + HZ2 TRP 20 OK 99 100 100 100 2.8-5.0 8072=86, 8073/2.5=60...(9) HG LEU 59 - HZ2 TRP 20 far 0 63 0 - 6.9-9.6 HB3 LEU 59 - HZ2 TRP 20 far 0 68 0 - 9.0-10.5 HB2 LEU 27 - HZ2 TRP 20 far 0 76 0 - 9.9-11.6 Violated in 5 structures by 0.04 A. Peak 4651 from aronoe.peaks (1.12, 7.33, 114.08 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 117 + HZ2 TRP 20 OK 97 97 100 100 3.0-5.8 4661/2.5=87, 2.1/4649=55...(18) QG2 VAL 120 - HZ2 TRP 20 far 15 100 15 - 4.8-6.8 Violated in 4 structures by 0.20 A. Peak 4652 from aronoe.peaks (0.99, 7.33, 114.08 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 58 + HZ2 TRP 20 OK 90 93 100 97 1.9-3.2 7049=43, 7050/2.5=35...(18) QD2 LEU 58 + HZ2 TRP 20 OK 86 99 90 96 2.0-5.0 2.1/7049=42, 6353=33...(16) HB3 LEU 27 - HZ2 TRP 20 far 0 85 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 4653 from aronoe.peaks (0.69, 7.33, 114.08 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 54 + HZ2 TRP 20 OK 88 89 100 99 3.7-5.2 2.1/6977=68, 4664/2.5=60...(12) QD2 LEU 24 + HZ2 TRP 20 OK 65 65 100 99 3.7-4.5 2.1/4655=72, 6386/2.8=56...(13) Violated in 0 structures by 0.00 A. Peak 4654 from aronoe.peaks (0.22, 7.33, 114.08 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ2 TRP 20 OK 100 100 100 100 2.3-3.4 6977=92, 6978/2.5=67...(18) QD2 LEU 21 + HZ2 TRP 20 OK 84 89 100 94 3.4-5.1 6415/4655=49...(12) Violated in 0 structures by 0.00 A. Peak 4655 from aronoe.peaks (0.06, 7.33, 114.08 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HZ2 TRP 20 OK 100 100 100 100 2.3-3.4 6387/2.8=66...(12) Violated in 0 structures by 0.00 A. Peak 4656 from aronoe.peaks (0.84, 7.33, 114.08 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.80: HB2 ASN 118 + HZ2 TRP 20 OK 80 83 100 97 2.2-5.2 3.0/4648=76, ~4657=37...(8) QD1 LEU 59 - HZ2 TRP 20 far 15 100 15 - 5.7-9.0 QD2 LEU 114 - HZ2 TRP 20 far 0 97 0 - 6.3-7.4 QD2 LEU 91 - HZ2 TRP 20 far 0 68 0 - 6.8-7.6 QD2 LEU 55 - HZ2 TRP 20 far 0 99 0 - 6.8-9.3 QG1 VAL 115 - HZ2 TRP 20 far 0 96 0 - 7.1-8.6 QD1 LEU 93 - HZ2 TRP 20 far 0 95 0 - 7.7-9.4 Violated in 7 structures by 0.16 A. Peak 4657 from aronoe.peaks (3.56, 6.79, 122.83 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 118 + HH2 TRP 20 OK 99 99 100 100 3.4-4.6 8018=96, 4648/2.5=79...(14) HA LEU 51 - HH2 TRP 20 far 0 100 0 - 7.1-8.4 HD2 PRO 60 - HH2 TRP 20 far 0 100 0 - 9.6-11.8 Violated in 4 structures by 0.03 A. Peak 4658 from aronoe.peaks (2.24, 6.79, 122.83 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 117 + HH2 TRP 20 OK 99 99 100 100 2.1-3.9 3.1/4661=71, 1.8/7994=59...(16) HB2 CYS 87 - HH2 TRP 20 far 0 63 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 4659 from aronoe.peaks (1.77, 6.79, 122.83 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 117 + HH2 TRP 20 OK 99 100 100 99 1.9-4.6 3.1/4661=49, 1.8/4658=49...(21) HG LEU 117 + HH2 TRP 20 OK 98 99 100 99 1.9-4.1 2.1/4661=64, 7996=46...(19) Violated in 0 structures by 0.00 A. Peak 4660 from aronoe.peaks (1.30, 6.79, 122.83 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.95: HG LEU 54 + HH2 TRP 20 OK 95 95 100 100 3.6-4.4 2.1/4664=95, 2.1/6978=88...(17) QG2 THR 116 - HH2 TRP 20 far 0 68 0 - 6.9-8.2 HG CYS 87 - HH2 TRP 20 far 0 85 0 - 7.1-11.5 HG3 LYS 119 - HH2 TRP 20 far 0 68 0 - 7.3-9.9 QG2 THR 23 - HH2 TRP 20 far 0 76 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 4661 from aronoe.peaks (1.12, 6.79, 122.83 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 117 + HH2 TRP 20 OK 97 97 100 100 1.9-4.2 8000=77, 2.1/7996=44...(20) QG2 VAL 120 - HH2 TRP 20 far 0 100 0 - 5.3-6.5 QG2 VAL 50 - HH2 TRP 20 far 0 97 0 - 9.7-10.7 Violated in 3 structures by 0.10 A. Peak 4662 from aronoe.peaks (0.98, 6.79, 122.83 ppm; 3.61 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 58 + HH2 TRP 20 OK 89 97 95 97 2.9-5.4 2.1/7050=55, 7048=40...(12) QD1 LEU 58 + HH2 TRP 20 OK 84 85 100 99 2.7-4.1 7050=56, 7049/2.5=46...(17) QG2 THR 95 - HH2 TRP 20 far 0 99 0 - 9.0-11.1 HB3 LEU 27 - HH2 TRP 20 far 0 73 0 - 9.3-12.5 QG1 VAL 18 - HH2 TRP 20 far 0 100 0 - 9.8-10.7 Violated in 6 structures by 0.04 A. Peak 4663 from aronoe.peaks (0.84, 6.79, 122.83 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 114 + HH2 TRP 20 OK 92 92 100 100 4.2-5.4 7949/2.4=64...(16) HB2 ASN 118 + HH2 TRP 20 OK 85 92 95 97 2.9-5.8 4656/2.5=58, 3.0/4657=56...(9) QD1 LEU 59 - HH2 TRP 20 far 0 100 0 - 5.7-9.5 QD2 LEU 91 - HH2 TRP 20 far 0 81 0 - 6.2-7.4 QG1 VAL 115 - HH2 TRP 20 far 0 99 0 - 6.2-7.6 QD1 LEU 93 - HH2 TRP 20 far 0 99 0 - 6.3-7.6 QD2 LEU 55 - HH2 TRP 20 far 0 97 0 - 6.4-8.7 Violated in 6 structures by 0.08 A. Peak 4664 from aronoe.peaks (0.71, 6.79, 122.83 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 54 + HH2 TRP 20 OK 100 100 100 100 2.1-3.5 2.1/6978=57, 6983=56...(19) QD1 LEU 114 - HH2 TRP 20 far 4 87 5 - 5.0-6.6 QD2 LEU 111 - HH2 TRP 20 far 0 65 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 4665 from aronoe.peaks (0.21, 6.79, 122.83 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HH2 TRP 20 OK 100 100 100 100 1.9-3.0 6978=84, 2.1/4664=76...(22) QD2 LEU 21 + HH2 TRP 20 OK 73 78 100 94 3.0-4.5 6396/2.4=45...(14) Violated in 0 structures by 0.00 A. Peak 4666 from aronoe.peaks (1.78, 7.12, 131.20 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 37 + QD PHE 40 OK 99 99 100 100 4.3-5.8 6677/6351=64...(12) HG3 PRO 30 + QD PHE 40 OK 89 90 100 99 4.1-5.8 6594/2.2=58, ~6584=45...(11) HB2 LYS 32 - QD PHE 40 far 0 99 0 - 7.1-11.3 HB2 LEU 45 - QD PHE 40 far 0 68 0 - 7.1-8.3 HG2 GLN 42 - QD PHE 40 far 0 83 0 - 7.6-9.5 HB3 LYS 46 - QD PHE 40 far 0 63 0 - 8.1-10.4 Violated in 7 structures by 0.05 A. Peak 4667 from aronoe.peaks (1.65, 7.12, 131.20 ppm; 4.57 A): 3 out of 8 assignments used, quality = 1.00: HG LEU 27 + QD PHE 40 OK 99 100 100 99 4.0-6.0 2.1/6533=73, ~6534=58...(15) HB3 LEU 41 + QD PHE 40 OK 99 99 100 100 2.6-5.4 3.1/6769=67, 4.1/167=58...(14) HB ILE 34 + QD PHE 40 OK 55 100 55 100 5.0-6.4 2.1/6624=91, 3.2/4672=65...(15) HB3 GLN 42 - QD PHE 40 far 0 94 0 - 6.4-8.5 HB3 LYS 32 - QD PHE 40 far 0 97 0 - 7.0-11.2 HD2 LYS 31 - QD PHE 40 far 0 63 0 - 7.6-13.4 HD3 LYS 31 - QD PHE 40 far 0 63 0 - 8.1-13.0 HG LEU 51 - QD PHE 40 far 0 92 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4668 from aronoe.peaks (1.20, 7.12, 131.20 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 18 + QD PHE 40 OK 99 99 100 100 2.0-2.8 6351=99, 6350/2.2=66...(24) HG2 LYS 32 - QD PHE 40 far 0 89 0 - 5.8-12.5 HB3 LEU 111 - QD PHE 40 far 0 92 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4669 from aronoe.peaks (0.92, 7.12, 131.20 ppm; 3.75 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 27 + QD PHE 40 OK 93 99 95 99 2.5-5.5 6534/2.2=65, 6533=54...(19) QD1 LEU 41 + QD PHE 40 OK 89 90 100 99 2.0-5.1 2.1/6769=57...(17) QD1 LEU 27 + QD PHE 40 OK 76 97 80 97 3.7-5.8 2.1/6533=49, 8409=41...(14) QD2 LEU 41 + QD PHE 40 OK 64 65 100 98 1.9-4.3 6769=46, 2.1/6765=40...(17) QG2 ILE 22 - QD PHE 40 far 0 99 0 - 6.6-8.5 HB2 GLN 42 - QD PHE 40 far 0 100 0 - 7.1-8.4 QG2 VAL 115 - QD PHE 40 far 0 99 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4670 from aronoe.peaks (0.98, 7.12, 131.20 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 18 + QD PHE 40 OK 99 99 100 100 2.0-3.5 6349=82, 2.1/6351=80...(15) HB3 LEU 27 - QD PHE 40 far 0 63 0 - 5.4-7.2 QD1 LEU 101 - QD PHE 40 far 0 99 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 4671 from aronoe.peaks (0.50, 7.12, 131.20 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + QD PHE 40 OK 100 100 100 100 2.8-4.0 6624=100, 6639/2.5=82...(21) Violated in 0 structures by 0.00 A. Peak 4672 from aronoe.peaks (0.16, 7.12, 131.20 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.89: QD1 ILE 34 + QD PHE 40 OK 89 89 100 100 2.8-4.1 6631=86, 3.0/6624=74...(20) QG1 VAL 110 - QD PHE 40 far 0 71 0 - 7.6-8.6 QD2 LEU 51 - QD PHE 40 far 0 100 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4673 from aronoe.peaks (8.51, 7.12, 131.20 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.78: H PHE 40 + QD PHE 40 OK 78 78 100 100 4.0-4.2 4.5=83, 3.0/2741=74...(16) H GLU 38 - QD PHE 40 far 0 97 0 - 6.1-6.8 H GLU 28 - QD PHE 40 far 0 96 0 - 6.1-7.4 H LYS 31 - QD PHE 40 far 0 93 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 4676 from aronoe.peaks (3.74, 7.29, 129.72 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.54: HD2 PRO 30 + HZ PHE 40 OK 54 60 90 100 3.1-6.1 2.3/6593=70, 1.8/6589=65...(13) HA GLU 38 - HZ PHE 40 far 0 81 0 - 10.0-10.9 Violated in 18 structures by 0.81 A. Peak 4677 from aronoe.peaks (1.63, 7.29, 129.72 ppm; 4.60 A): 2 out of 9 assignments used, quality = 0.87: HG LEU 27 + HZ PHE 40 OK 82 83 100 99 2.1-4.0 2.1/6535=66, 2.1/8411=62...(13) HG2 PRO 30 + HZ PHE 40 OK 30 85 35 100 5.5-7.3 6593=84, 2.3/4676=76...(12) HD2 LYS 32 - HZ PHE 40 far 4 78 5 - 5.5-14.6 HB3 LEU 41 - HZ PHE 40 far 0 73 0 - 6.4-9.2 HD3 LYS 32 - HZ PHE 40 far 0 78 0 - 7.2-15.7 HD2 LYS 31 - HZ PHE 40 far 0 97 0 - 7.7-13.3 HD3 LYS 31 - HZ PHE 40 far 0 97 0 - 7.9-13.1 HB ILE 34 - HZ PHE 40 far 0 92 0 - 7.9-9.4 HB3 LYS 32 - HZ PHE 40 far 0 99 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4678 from aronoe.peaks (0.94, 7.29, 129.72 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 27 + HZ PHE 40 OK 94 96 100 99 1.9-4.3 6534/2.2=64, 6535=55...(16) QD1 LEU 27 + HZ PHE 40 OK 91 98 95 98 1.9-5.3 8411=62, 2.1/6535=47...(15) QG2 ILE 22 - HZ PHE 40 poor 19 97 20 - 5.0-7.0 QD1 LEU 41 - HZ PHE 40 far 15 100 15 - 4.1-8.5 Violated in 1 structures by 0.01 A. Peak 4679 from aronoe.peaks (0.93, 7.22, 131.06 ppm; 3.85 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 27 + QE PHE 40 OK 100 100 100 100 1.9-4.2 6534=100, 6535/2.2=60...(18) QD1 LEU 27 + QE PHE 40 OK 100 100 100 100 2.0-4.5 2.1/6534=70, 8410=60...(14) QD1 LEU 41 + QE PHE 40 OK 57 99 60 96 2.6-6.4 8267/6350=55, ~6769=39...(15) QG2 ILE 22 - QE PHE 40 far 10 100 10 - 4.9-6.9 QD1 LEU 117 - QE PHE 96 far 0 39 0 - 6.3-7.8 QD1 LEU 55 - QE PHE 96 far 0 45 0 - 6.5-8.5 HB2 GLN 42 - QE PHE 96 far 0 46 0 - 6.8-9.9 QD1 LEU 41 - QE PHE 96 far 0 47 0 - 7.1-9.3 QG2 VAL 115 - QE PHE 96 far 0 49 0 - 7.3-8.3 QD1 ILE 63 - QE PHE 96 far 0 39 0 - 8.0-9.5 HB2 GLN 42 - QE PHE 40 far 0 99 0 - 8.6-9.6 QD1 LEU 27 - QE PHE 96 far 0 49 0 - 9.0-11.0 QD2 LEU 27 - QE PHE 96 far 0 48 0 - 9.1-10.6 QG2 VAL 49 - QE PHE 96 far 0 48 0 - 9.4-10.5 QG2 VAL 115 - QE PHE 40 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4680 from aronoe.peaks (0.98, 7.22, 131.06 ppm; 3.71 A): 4 out of 7 assignments used, quality = 1.00: QG1 VAL 18 + QE PHE 40 OK 100 100 100 100 1.9-3.3 6348=98, 2.1/6350=66...(17) HB3 LEU 27 + QE PHE 40 OK 64 71 95 95 3.4-5.3 3.1/6534=52, 3.1/8410=32...(13) QD1 LEU 101 + QE PHE 96 OK 47 48 100 99 3.7-4.5 8743/2.2=52, 2.1/7727=45...(18) QG2 THR 95 + QE PHE 96 OK 40 47 100 86 4.3-5.0 7619/2.2=29, ~7617=28...(11) QD1 LEU 101 - QE PHE 40 far 0 100 0 - 8.2-9.5 QD1 LEU 58 - QE PHE 96 far 0 34 0 - 8.5-10.7 QD2 LEU 58 - QE PHE 96 far 0 43 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 4681 from aronoe.peaks (2.91, 7.22, 131.06 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.98: HB2 PHE 40 + QE PHE 40 OK 96 96 100 100 4.4-4.5 4.4=100 HB3 PHE 96 + QE PHE 96 OK 31 31 100 100 4.4-4.4 4.4=100 HB2 ASP 100 + QE PHE 96 OK 27 42 70 91 5.1-6.8 ~4819=56, 7686/2.2=40...(7) HE2 LYS 32 - QE PHE 40 far 5 92 5 - 4.4-14.1 HE3 LYS 32 - QE PHE 40 far 5 90 5 - 4.6-14.1 HB2 ASN 106 - QE PHE 96 far 0 48 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 4682 from aronoe.peaks (4.29, 7.20, 133.94 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: HB2 SER 78 + QD TYR 67 OK 97 97 100 100 1.9-3.3 7363=94, 4683/2.2=86...(13) HA LYS 65 - QD TYR 67 far 10 100 10 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 4683 from aronoe.peaks (4.29, 6.79, 117.59 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.99: HB2 SER 78 + QE TYR 67 OK 99 99 100 99 2.0-4.0 1.8/4692=70, 7364=65...(11) HA LYS 65 - QE TYR 67 far 5 100 5 - 5.0-7.0 Violated in 3 structures by 0.06 A. Peak 4684 from aronoe.peaks (4.15, 7.20, 133.94 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.94: HB3 SER 78 + QD TYR 67 OK 76 76 100 100 2.6-4.5 1.8/4682=81, 4692/2.2=71...(12) HA SER 78 + QD TYR 67 OK 74 87 85 100 4.7-6.0 3.0/4682=65, 3.0/7361=57...(15) HB3 SER 72 - QD TYR 67 far 0 96 0 - 6.4-9.0 HA ILE 63 - QD TYR 67 far 0 95 0 - 9.4-10.3 Violated in 1 structures by 0.00 A. Peak 4685 from aronoe.peaks (3.90, 7.20, 133.94 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: HD2 PRO 68 + QD TYR 67 OK 93 97 100 96 3.9-5.1 3.8/4577=61, 4.8/4829=45...(11) HD3 PRO 68 + QD TYR 67 OK 91 95 100 96 2.9-4.1 3.8/4577=61, 4.8/4829=45...(11) HB3 ASN 79 + QD TYR 67 OK 48 85 65 87 4.7-6.5 3.9/7378=39, 3.5/4816=31...(15) Violated in 0 structures by 0.00 A. Peak 4686 from aronoe.peaks (3.58, 7.20, 133.94 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 75 + QD TYR 67 OK 99 99 100 100 2.2-3.9 4693/2.2=70, 8329=67...(20) HA2 GLY 48 - QD TYR 67 far 0 100 0 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 4687 from aronoe.peaks (1.76, 7.20, 133.94 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.95: HB2 GLU 75 + QD TYR 67 OK 88 88 100 100 3.0-4.6 3.0/4686=71, 1.8/8332=67...(24) HB VAL 66 + QD TYR 67 OK 56 96 60 97 5.4-6.5 317/4829=57, 2.1/4691=40...(11) HG2 ARG 71 - QD TYR 67 far 0 92 0 - 6.0-9.3 HG3 ARG 71 - QD TYR 67 far 0 100 0 - 6.1-9.5 HB3 ARG 71 - QD TYR 67 far 0 57 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 4688 from aronoe.peaks (2.07, 7.20, 133.94 ppm; 5.21 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 69 - QD TYR 67 far 13 85 15 - 5.4-8.7 HB3 ARG 81 - QD TYR 67 far 0 83 0 - 8.1-9.8 HG2 GLU 64 - QD TYR 67 far 0 100 0 - 9.2-11.9 HB ILE 63 - QD TYR 67 far 0 99 0 - 9.3-10.2 Violated in 20 structures by 1.71 A. Peak 4689 from aronoe.peaks (1.43, 7.20, 133.94 ppm; 4.21 A): 3 out of 5 assignments used, quality = 1.00: HD2 LYS 65 + QD TYR 67 OK 89 94 95 100 2.3-6.0 ~4695=37, ~4696=37...(24) HD3 LYS 65 + QD TYR 67 OK 89 94 95 100 2.7-5.8 ~4695=37, ~4696=37...(24) HB3 GLU 75 + QD TYR 67 OK 83 83 100 100 1.9-4.6 3.0/4686=66, 8332=54...(22) QB ALA 98 - QD TYR 67 far 0 99 0 - 8.1-9.0 HB2 LEU 51 - QD TYR 67 far 0 97 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 4690 from aronoe.peaks (0.96, 7.20, 133.94 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.91: HG3 LYS 65 + QD TYR 67 OK 79 80 100 98 2.9-6.1 4700/2.2=48, 3.8/8723=37...(17) HG2 LYS 65 + QD TYR 67 OK 55 80 70 98 2.8-6.8 4700/2.2=41, 3.8/8723=37...(17) QD1 ILE 63 - QD TYR 67 far 0 85 0 - 7.1-8.1 QD1 LEU 55 - QD TYR 67 far 0 71 0 - 9.5-12.8 Violated in 9 structures by 0.26 A. Peak 4691 from aronoe.peaks (0.69, 7.20, 133.94 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 66 + QD TYR 67 OK 98 100 100 98 4.0-4.8 5685/4829=60, 7204=36...(16) HG3 GLU 75 + QD TYR 67 OK 98 98 100 100 2.4-4.5 3.6/4686=53, 8552=51...(18) QD1 LEU 77 - QD TYR 67 far 0 100 0 - 7.3-8.3 Violated in 2 structures by 0.00 A. Peak 4692 from aronoe.peaks (4.13, 6.79, 117.59 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 78 + QE TYR 67 OK 99 99 100 100 2.1-3.2 1.8/4683=75, 7362=69...(12) HB3 SER 72 - QE TYR 67 far 0 100 0 - 5.8-8.9 HA ILE 63 - QE TYR 67 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4693 from aronoe.peaks (3.57, 6.79, 117.59 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 75 + QE TYR 67 OK 96 97 100 100 2.0-3.7 8330=71, 4686/2.2=67...(16) HA2 GLY 48 - QE TYR 67 far 0 99 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 4694 from aronoe.peaks (2.83, 6.79, 117.59 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.97: HB2 TYR 67 + QE TYR 67 OK 83 97 100 86 4.4-4.5 4.5=64, ~4577=34...(11) HB3 TYR 67 + QE TYR 67 OK 81 97 100 84 4.4-4.5 4.5=64, ~4577=34...(10) HB2 ASN 79 - QE TYR 67 far 0 92 0 - 6.4-8.3 HG CYS 52 - QE TYR 67 far 0 73 0 - 6.8-10.3 HB2 CYS 76 - QE TYR 67 far 0 98 0 - 7.5-8.8 Violated in 20 structures by 0.11 A. Peak 4695 from aronoe.peaks (2.71, 6.79, 117.59 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 65 + QE TYR 67 OK 99 99 100 99 2.0-4.7 8652=78, 1.8/4696=75...(13) Violated in 2 structures by 0.05 A. Peak 4696 from aronoe.peaks (2.55, 6.79, 117.59 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.98: HE2 LYS 65 + QE TYR 67 OK 98 98 100 100 2.0-4.2 8653=84, 1.8/4695=78...(12) Violated in 0 structures by 0.00 A. Peak 4697 from aronoe.peaks (1.81, 6.79, 117.59 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.93: HG2 GLU 75 + QE TYR 67 OK 93 99 95 99 3.6-5.9 3.6/4693=60, 1.8/4701=60...(11) HB2 GLU 69 - QE TYR 67 far 0 63 0 - 8.0-10.5 HG13 ILE 63 - QE TYR 67 far 0 92 0 - 9.5-11.0 Violated in 15 structures by 0.55 A. Peak 4698 from aronoe.peaks (1.75, 6.79, 117.59 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.63: HB2 GLU 75 + QE TYR 67 OK 63 63 100 100 2.8-4.9 3.0/4693=74, 3.0/4701=52...(14) HB VAL 66 - QE TYR 67 far 0 100 0 - 6.3-7.6 HB3 ARG 71 - QE TYR 67 far 0 85 0 - 6.7-10.2 HG3 ARG 71 - QE TYR 67 far 0 98 0 - 6.7-11.3 HG2 ARG 71 - QE TYR 67 far 0 100 0 - 6.8-10.5 Violated in 12 structures by 0.12 A. Peak 4699 from aronoe.peaks (1.45, 6.79, 117.59 ppm; 3.86 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 65 + QE TYR 67 OK 98 100 100 98 2.9-5.2 3.0/4695=53, 3.0/4696=52...(20) HD2 LYS 65 + QE TYR 67 OK 94 100 95 99 2.0-5.4 3.0/4695=53, 3.0/4696=52...(20) HB3 GLU 75 + QE TYR 67 OK 90 100 90 100 3.1-5.7 3.0/4693=57, 1.8/4698=57...(14) QB ALA 98 - QE TYR 67 far 0 76 0 - 8.4-9.4 Violated in 2 structures by 0.01 A. Peak 4700 from aronoe.peaks (0.96, 6.79, 117.59 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.92: HG3 LYS 65 + QE TYR 67 OK 76 81 100 94 2.2-4.8 3.8/4695=47, 3.8/4696=46...(15) HG2 LYS 65 + QE TYR 67 OK 65 81 85 95 2.4-5.7 3.8/4695=47, 3.8/4696=46...(15) QD1 ILE 63 - QE TYR 67 far 0 85 0 - 7.7-9.0 Violated in 8 structures by 0.06 A. Peak 4701 from aronoe.peaks (0.69, 6.79, 117.59 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLU 75 + QE TYR 67 OK 98 98 100 100 2.0-4.8 1.8/4697=73, 3.6/4693=57...(14) QG1 VAL 66 + QE TYR 67 OK 34 100 40 85 5.3-6.2 4691/2.2=37, 5685/6.4=27...(9) QD1 LEU 77 - QE TYR 67 far 0 100 0 - 7.1-8.0 Violated in 8 structures by 0.04 A. Peak 4702 from aronoe.peaks (9.21, 7.28, 133.89 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + QD PHE 96 OK 98 99 100 100 2.6-3.1 477/2.4=75, 478/2.4=72...(18) H ALA 98 + QD PHE 96 OK 98 100 100 98 4.0-4.6 7661/4713=46...(17) Violated in 0 structures by 0.00 A. Peak 4703 from aronoe.peaks (6.97, 7.28, 133.89 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.98: H LEU 101 + QD PHE 96 OK 98 99 100 99 3.1-3.9 4704/2.2=71...(13) QE PHE 107 - QD PHE 96 far 0 96 0 - 6.8-7.7 HD22 ASN 108 - QD PHE 96 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 4704 from aronoe.peaks (6.99, 7.24, 130.77 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.87: H LEU 101 + QE PHE 96 OK 87 88 100 98 3.2-4.1 4703/2.2=57...(16) QE PHE 107 - QE PHE 96 far 0 100 0 - 5.9-6.8 QE PHE 107 - QE PHE 40 far 0 53 0 - 7.6-8.7 HD22 ASN 108 - QE PHE 96 far 0 93 0 - 8.8-10.3 Violated in 6 structures by 0.04 A. Peak 4705 from aronoe.peaks (4.31, 7.24, 130.77 ppm; 4.57 A): 3 out of 4 assignments used, quality = 0.96: HB3 SER 113 + QE PHE 96 OK 90 92 100 99 2.2-3.5 4708/2.2=67...(14) HA LEU 114 + QE PHE 96 OK 43 85 75 68 5.5-6.8 5061/7956=49...(3) HA PHE 40 + QE PHE 40 OK 29 31 100 96 4.6-4.9 2741/2.2=66, 5.6=54...(6) HB THR 17 - QE PHE 40 far 0 44 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 4706 from aronoe.peaks (3.89, 7.28, 133.89 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.99: HB THR 95 + QD PHE 96 OK 99 100 100 100 3.9-4.3 3.0/7617=77, 473/4.5=63...(11) HB3 SER 112 - QD PHE 96 poor 14 100 45 31 4.9-7.8 4.5/7926=31 HB2 SER 112 - QD PHE 96 poor 8 100 25 31 4.9-7.8 4.5/7926=31 Violated in 0 structures by 0.00 A. Peak 4707 from aronoe.peaks (4.14, 7.28, 133.89 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 98 + QD PHE 96 OK 96 99 100 97 3.4-3.8 7657/2.2=44...(17) HB2 SER 113 + QD PHE 96 OK 95 97 100 97 2.0-4.5 1.8/4708=62, 7927=46...(12) HA ASN 108 - QD PHE 96 far 0 100 0 - 7.8-8.1 HA PHE 83 - QD PHE 96 far 0 100 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4708 from aronoe.peaks (4.30, 7.28, 133.89 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.98: HB3 SER 113 + QD PHE 96 OK 98 100 100 98 2.0-4.0 7928=55, 1.8/4707=43...(12) HA LEU 114 - QD PHE 96 far 0 100 0 - 6.7-8.3 HA GLU 94 - QD PHE 96 far 0 63 0 - 7.1-7.9 HA GLN 103 - QD PHE 96 far 0 73 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4709 from aronoe.peaks (4.56, 7.28, 133.89 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.96: HA THR 95 + QD PHE 96 OK 96 96 100 100 3.0-3.6 7617=97, 472/4.5=53...(9) HA ASN 99 - QD PHE 96 far 0 100 0 - 6.5-7.0 HA GLU 82 - QD PHE 96 far 0 92 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4710 from aronoe.peaks (1.44, 7.28, 133.89 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 101 + QD PHE 96 OK 99 100 100 99 3.2-4.1 4.0/4703=51, ~4718=46...(15) QB ALA 98 + QD PHE 96 OK 92 93 100 99 4.6-5.0 7666/4713=53...(15) HB3 LEU 45 - QD PHE 96 far 0 94 0 - 6.8-8.2 HB2 LEU 51 - QD PHE 96 far 0 88 0 - 7.1-9.0 HB2 LEU 93 - QD PHE 96 far 0 63 0 - 8.0-9.8 QB ALA 14 - QD PHE 96 far 0 63 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4711 from aronoe.peaks (1.27, 7.28, 133.89 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 80 + QD PHE 96 OK 99 99 100 99 3.5-4.4 7391=48, 7402/4713=48...(20) QD1 ILE 80 + QD PHE 96 OK 44 100 45 97 4.7-6.1 4721/2.2=40...(19) QG2 THR 116 - QD PHE 96 far 0 100 0 - 7.7-8.8 HG LEU 54 - QD PHE 96 far 0 98 0 - 9.6-10.6 Violated in 8 structures by 0.04 A. Peak 4712 from aronoe.peaks (0.99, 7.28, 133.89 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + QD PHE 96 OK 99 100 100 100 4.9-5.7 7709/4715=59...(17) QG2 THR 95 + QD PHE 96 OK 90 90 100 99 4.0-4.5 3.2/7617=67, 2.1/4706=54...(12) QD1 LEU 58 - QD PHE 96 far 0 96 0 - 9.8-12.1 Violated in 3 structures by 0.01 A. Peak 4713 from aronoe.peaks (0.74, 7.28, 133.89 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + QD PHE 96 OK 100 100 100 100 3.0-4.0 2.1/4714=43...(24) QD2 LEU 93 - QD PHE 96 far 0 97 0 - 6.0-9.1 QD1 LEU 114 - QD PHE 96 far 0 80 0 - 6.2-7.3 QD1 LEU 91 - QD PHE 96 far 0 100 0 - 7.3-11.4 QD2 LEU 111 - QD PHE 96 far 0 95 0 - 8.0-9.0 HG LEU 111 - QD PHE 96 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 4714 from aronoe.peaks (0.14, 7.28, 133.89 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + QD PHE 96 OK 100 100 100 100 3.9-4.8 2.1/4715=63, 3.2/4818=43...(21) QD2 LEU 84 + QD PHE 96 OK 100 100 100 100 2.7-3.4 2.1/4713=54, 7478=42...(23) QD2 LEU 51 - QD PHE 96 poor 16 80 20 - 4.6-6.2 Violated in 0 structures by 0.00 A. Peak 4715 from aronoe.peaks (0.02, 7.28, 133.89 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD PHE 96 OK 100 100 100 100 2.6-3.2 4727/2.2=65, 7862=51...(22) Violated in 0 structures by 0.00 A. Peak 4716 from aronoe.peaks (4.13, 7.24, 130.77 ppm; 3.87 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 98 + QE PHE 96 OK 99 100 100 99 2.6-3.5 7657=64, 1729/4704=36...(24) HB2 SER 113 + QE PHE 96 OK 77 80 100 95 2.1-3.3 ~4708=42, 7927=34...(17) HA PRO 37 - QE PHE 40 far 0 48 0 - 5.4-6.2 HA GLU 28 - QE PHE 40 far 0 29 0 - 6.0-7.3 HA PHE 83 - QE PHE 96 far 0 90 0 - 6.5-8.1 HA ASN 108 - QE PHE 96 far 0 96 0 - 8.5-9.0 HA3 GLY 25 - QE PHE 40 far 0 40 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 4717 from aronoe.peaks (2.96, 7.24, 130.77 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.82: HA VAL 110 + QE PHE 96 OK 82 83 100 100 2.6-3.4 3.2/4727=58, 7852/2.2=35...(18) HE2 LYS 31 - QE PHE 40 far 0 50 0 - 7.6-12.1 HE3 LYS 31 - QE PHE 40 far 0 50 0 - 7.8-13.1 HG3 GLU 82 - QE PHE 96 far 0 92 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 4718 from aronoe.peaks (2.09, 7.24, 130.77 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.98: HB2 LEU 101 + QE PHE 96 OK 98 99 100 100 2.0-2.6 4.0/4704=63, 1.8/7720=53...(19) HG LEU 21 - QE PHE 40 poor 10 49 20 - 5.4-7.2 HB2 LEU 114 - QE PHE 96 far 0 97 0 - 6.6-7.9 HB2 GLU 15 - QE PHE 40 far 0 52 0 - 8.8-11.1 HB2 GLN 105 - QE PHE 96 far 0 92 0 - 9.1-10.6 HB2 LEU 114 - QE PHE 40 far 0 48 0 - 9.5-11.5 HG LEU 21 - QE PHE 96 far 0 98 0 - 9.9-10.9 HB3 GLN 16 - QE PHE 40 far 0 47 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4719 from aronoe.peaks (1.91, 7.24, 130.77 ppm; 4.52 A): 5 out of 12 assignments used, quality = 1.00: HB ILE 80 + QE PHE 96 OK 95 96 100 99 4.6-5.9 2.1/4721=48, 3.2/4721=39...(14) HG LEU 84 + QE PHE 96 OK 75 76 100 99 4.1-5.0 ~4713=52, 2.1/4724=43...(16) HB2 LEU 84 + QE PHE 96 OK 62 99 65 97 5.4-6.4 ~4713=41, 3.1/4724=36...(15) HB2 LYS 109 + QE PHE 96 OK 41 68 85 70 5.2-6.1 8450/4727=33...(5) HB2 LEU 21 + QE PHE 40 OK 31 44 100 71 4.4-5.7 6525/6534=50...(8) HB2 GLU 28 - QE PHE 40 lone 8 51 85 19 4.3-6.5 6564/8410=13, 3.0/5673=3...(4) HB ILE 22 - QE PHE 40 far 8 52 15 - 5.6-7.9 HB VAL 50 - QE PHE 40 far 0 29 0 - 6.9-8.5 HB2 ARG 81 - QE PHE 96 far 0 100 0 - 7.2-8.8 HB VAL 50 - QE PHE 96 far 0 68 0 - 7.8-10.4 HB3 LYS 31 - QE PHE 40 far 0 29 0 - 8.9-11.4 HG LEU 55 - QE PHE 96 far 0 65 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4720 from aronoe.peaks (1.43, 7.24, 130.77 ppm; 3.96 A): 4 out of 7 assignments used, quality = 1.00: QB ALA 98 + QE PHE 96 OK 98 100 100 98 3.9-4.8 2.1/7657=49...(19) HB3 LEU 101 + QE PHE 96 OK 94 94 100 100 2.2-2.9 1.8/4718=58, 4.0/4704=48...(21) HB2 LEU 27 + QE PHE 40 OK 24 25 100 97 3.7-5.0 3.1/6534=46, ~6535=31...(17) HB3 LEU 45 + QE PHE 96 OK 22 73 70 43 4.8-6.2 6840/8744=15...(5) HB2 LEU 51 - QE PHE 96 far 5 99 5 - 5.0-6.9 HB3 LEU 45 - QE PHE 40 far 0 32 0 - 8.5-9.8 HG LEU 24 - QE PHE 40 far 0 32 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 4721 from aronoe.peaks (1.27, 7.24, 130.77 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 80 + QE PHE 96 OK 99 100 100 99 2.0-3.1 7391=41, 4711/2.2=36...(27) QD1 ILE 80 + QE PHE 96 OK 97 100 100 97 3.2-4.7 7397=41, 7418/7727=28...(24) HG3 LYS 32 - QE PHE 40 far 0 50 0 - 5.1-11.7 QG2 THR 19 - QE PHE 40 far 0 48 0 - 6.8-8.3 HG LEU 54 - QE PHE 96 far 0 93 0 - 7.7-8.7 QG2 THR 116 - QE PHE 96 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 4722 from aronoe.peaks (1.01, 7.24, 130.77 ppm; 3.55 A): 4 out of 9 assignments used, quality = 0.97: QD1 LEU 101 + QE PHE 96 OK 80 80 100 99 3.7-4.5 2.1/7727=41, 8743/2.2=38...(20) QD2 LEU 101 + QE PHE 96 OK 70 71 100 100 1.9-2.6 4729/2.2=57, 7727=39...(25) HB3 LEU 27 + QE PHE 40 OK 36 53 75 92 3.4-5.3 3.1/6534=38, 3.1/8410=25...(16) QG1 VAL 18 + QE PHE 40 OK 34 35 100 99 1.9-3.3 6348=65, 6349/2.2=39...(14) QD1 LEU 101 - QE PHE 40 far 0 36 0 - 8.2-9.5 QD1 LEU 58 - QE PHE 96 far 0 100 0 - 8.5-10.7 QD2 LEU 58 - QE PHE 96 far 0 94 0 - 9.0-10.7 QD2 LEU 101 - QE PHE 40 far 0 31 0 - 9.0-10.6 QG1 VAL 120 - QE PHE 96 far 0 73 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4723 from aronoe.peaks (0.86, 7.24, 130.77 ppm; 4.26 A): 4 out of 11 assignments used, quality = 1.00: QD2 LEU 114 + QE PHE 96 OK 98 99 100 100 3.1-4.3 7948/2.2=84, 7956=83...(13) HG13 ILE 80 + QE PHE 96 OK 60 98 65 94 4.1-6.8 2.1/4721=45, 3.2/4721=37...(10) HG13 ILE 22 + QE PHE 40 OK 25 35 95 75 3.7-5.9 2.1/6425=61...(7) QD2 LEU 41 + QE PHE 40 OK 23 25 100 91 2.6-5.3 6769/2.2=44, ~6765=38...(12) QD2 LEU 41 - QE PHE 96 far 0 60 0 - 7.2-9.7 QD2 LEU 55 - QE PHE 96 far 0 95 0 - 7.4-9.4 QG1 VAL 49 - QE PHE 40 far 0 35 0 - 8.0-10.7 QD2 LEU 114 - QE PHE 40 far 0 50 0 - 8.1-9.4 QD1 LEU 59 - QE PHE 96 far 0 87 0 - 8.5-12.4 QD2 LEU 59 - QE PHE 96 far 0 78 0 - 8.7-13.1 QG1 VAL 49 - QE PHE 96 far 0 78 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4724 from aronoe.peaks (0.73, 7.24, 130.77 ppm; 4.00 A): 2 out of 10 assignments used, quality = 0.97: QD1 LEU 84 + QE PHE 96 OK 84 85 100 99 3.1-4.1 4713/2.2=51, 7480=35...(22) QD1 LEU 114 + QE PHE 96 OK 81 100 85 96 5.2-6.0 2.1/7956=56, ~7948=48...(13) QD2 LEU 54 - QE PHE 96 far 8 78 10 - 5.3-6.6 QD2 LEU 93 - QE PHE 96 far 0 68 0 - 6.0-9.4 QD1 LEU 114 - QE PHE 40 far 0 52 0 - 6.2-7.8 QD1 LEU 91 - QE PHE 96 far 0 92 0 - 6.8-11.0 QD2 LEU 54 - QE PHE 40 far 0 35 0 - 7.5-9.1 QD2 LEU 111 - QE PHE 96 far 0 100 0 - 8.1-8.7 HG LEU 111 - QE PHE 96 far 0 78 0 - 8.5-9.4 QD2 LEU 111 - QE PHE 40 far 0 52 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 4725 from aronoe.peaks (0.61, 7.24, 130.77 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 51 + QE PHE 96 OK 98 99 100 100 2.8-3.9 4732/2.2=79, 6941=76...(13) QG2 VAL 26 - QE PHE 40 far 2 48 5 - 5.5-6.9 QG1 VAL 26 - QE PHE 40 far 0 52 0 - 8.0-9.1 QG2 VAL 26 - QE PHE 96 far 0 96 0 - 9.1-10.3 QD1 LEU 51 - QE PHE 40 far 0 50 0 - 9.1-10.6 QG1 VAL 26 - QE PHE 96 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4726 from aronoe.peaks (0.13, 7.24, 130.77 ppm; 3.49 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 110 + QE PHE 96 OK 100 100 100 100 2.7-3.5 2.1/4727=54, 8408=43...(28) QD2 LEU 84 + QE PHE 96 OK 98 100 100 98 2.3-2.9 7478=32, 4714/2.2=31...(26) QD2 LEU 51 + QE PHE 96 OK 67 73 100 92 2.8-4.5 2.1/4725=51, ~4732=37...(16) QD2 LEU 51 - QE PHE 40 far 0 32 0 - 8.0-9.6 QG1 VAL 110 - QE PHE 40 far 0 52 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 4727 from aronoe.peaks (0.02, 7.24, 130.77 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QE PHE 96 OK 100 100 100 100 2.4-3.2 4715/2.2=74, 3.2/4717=56...(25) Violated in 0 structures by 0.00 A. Peak 4728 from aronoe.peaks (1.26, 7.08, 129.00 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HZ PHE 96 OK 99 100 100 100 2.3-3.6 7403/4732=56...(20) QD1 ILE 80 + HZ PHE 96 OK 68 100 70 98 4.6-5.9 7418/4729=59...(17) HG LEU 54 - HZ PHE 96 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4729 from aronoe.peaks (1.02, 7.08, 129.00 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 101 + HZ PHE 96 OK 92 92 100 100 2.0-2.9 7726=78, 7710/4732=55...(22) QD1 LEU 58 - HZ PHE 96 far 0 92 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4730 from aronoe.peaks (0.84, 7.08, 129.00 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 114 + HZ PHE 96 OK 99 99 100 100 3.7-5.0 7948=99, 7956/2.2=75...(9) HG13 ILE 80 + HZ PHE 96 OK 42 71 60 98 4.5-7.2 4.0/7389=46, 3.2/4728=41...(11) QD1 LEU 93 - HZ PHE 96 far 0 92 0 - 7.4-9.5 QD2 LEU 55 - HZ PHE 96 far 0 100 0 - 7.9-10.3 QD1 LEU 59 - HZ PHE 96 far 0 100 0 - 9.8-14.0 Violated in 1 structures by 0.00 A. Peak 4731 from aronoe.peaks (0.72, 7.08, 129.00 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 84 + HZ PHE 96 OK 71 73 100 96 3.9-4.7 4724/2.2=39, 7481=38...(16) QD1 LEU 114 + HZ PHE 96 OK 64 100 65 99 5.3-6.4 2.1/7948=86, ~7956=45...(9) QD2 LEU 54 - HZ PHE 96 far 0 89 0 - 5.9-7.1 QD1 LEU 91 - HZ PHE 96 far 0 83 0 - 8.3-12.9 QD2 LEU 111 - HZ PHE 96 far 0 98 0 - 9.3-10.1 HG LEU 111 - HZ PHE 96 far 0 65 0 - 9.7-11.1 Violated in 5 structures by 0.02 A. Peak 4732 from aronoe.peaks (0.60, 7.08, 129.00 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.82: QD1 LEU 51 + HZ PHE 96 OK 82 85 100 97 2.0-3.5 4725/2.2=46, 6942=43...(13) QG2 VAL 26 - HZ PHE 96 far 0 78 0 - 9.3-10.7 QG1 VAL 26 - HZ PHE 96 far 0 98 0 - 9.7-11.4 Violated in 1 structures by 0.00 A. Peak 4733 from aronoe.peaks (0.14, 7.08, 129.00 ppm; 3.58 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HZ PHE 96 OK 99 100 100 99 2.6-3.4 7857=50, 7874/7948=42...(18) QD2 LEU 84 + HZ PHE 96 OK 92 100 100 92 2.7-3.3 7478/2.2=29, 2.1/7481=28...(17) QD2 LEU 51 + HZ PHE 96 OK 84 85 100 99 1.9-4.0 2.1/4732=70, 6940=44...(15) Violated in 0 structures by 0.00 A. Peak 4734 from aronoe.peaks (0.03, 7.08, 129.00 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 110 + HZ PHE 96 OK 92 92 100 100 2.4-4.2 4727/2.2=81...(18) Violated in 0 structures by 0.00 A. Peak 4735 from aronoe.peaks (7.69, 7.22, 133.31 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.90: HE21 GLN 103 + QD TYR 102 OK 90 90 100 100 1.9-3.2 7763=84, 3.5/7761=52...(9) Violated in 0 structures by 0.00 A. Peak 4736 from aronoe.peaks (7.89, 7.22, 133.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLN 103 + QD TYR 102 OK 100 100 100 100 3.6-4.2 511=93, 509/2.5=73...(17) Violated in 1 structures by 0.00 A. Peak 4737 from aronoe.peaks (8.48, 7.22, 133.31 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: H TYR 102 + QD TYR 102 OK 100 100 100 100 4.0-4.2 1281/2.5=71, 1280/2.5=71...(16) H LEU 77 - QD TYR 102 poor 13 63 20 - 5.2-5.9 Violated in 20 structures by 0.20 A. Peak 4738 from aronoe.peaks (4.57, 6.87, 117.78 ppm; 4.53 A): 2 out of 4 assignments used, quality = 0.90: HA ASP 47 + QE TYR 102 OK 82 99 95 87 2.8-6.2 7332/4750=57...(5) HA ASN 99 + QE TYR 102 OK 43 89 50 98 5.4-7.0 6182/4751=59...(8) HA LEU 45 - QE TYR 102 far 0 83 0 - 8.0-10.1 HA ASN 79 - QE TYR 102 far 0 65 0 - 9.7-11.4 Violated in 6 structures by 0.09 A. Peak 4739 from aronoe.peaks (4.56, 7.22, 133.31 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 99 + QD TYR 102 OK 99 99 100 100 3.2-4.8 6182/2.5=86, 6180/2.5=80...(10) HA ASP 47 + QD TYR 102 OK 56 89 90 70 3.9-5.7 4738/2.2=35...(5) HA ASN 79 - QD TYR 102 far 0 90 0 - 9.4-10.5 Violated in 3 structures by 0.01 A. Peak 4740 from aronoe.peaks (2.63, 7.22, 133.31 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 103 + QD TYR 102 OK 97 97 100 100 2.9-4.2 7761=72, 1.8/7762=62...(13) HE2 LYS 46 + QD TYR 102 OK 78 78 100 99 3.1-4.9 4753/2.2=47, 3.0/4825=37...(17) HB3 ASP 97 - QD TYR 102 far 0 63 0 - 9.4-10.6 Violated in 8 structures by 0.01 A. Peak 4741 from aronoe.peaks (2.53, 7.22, 133.31 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + QD TYR 102 OK 98 99 100 100 2.5-4.3 8579/2.2=51, 1.8/8581=38...(19) HG3 GLN 103 + QD TYR 102 OK 95 96 100 100 2.7-4.0 7762=69, 1.8/7761=62...(15) Violated in 0 structures by 0.00 A. Peak 4742 from aronoe.peaks (1.97, 7.22, 133.31 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.99: HB3 GLN 103 + QD TYR 102 OK 97 97 100 100 5.3-5.6 3.0/7761=76, 3.0/7762=76...(15) HB2 LYS 46 + QD TYR 102 OK 68 68 100 100 3.6-5.1 1.8/4743=86, 3.0/6853=62...(23) HG LEU 45 - QD TYR 102 far 0 100 0 - 8.8-10.2 Violated in 2 structures by 0.00 A. Peak 4743 from aronoe.peaks (1.78, 7.22, 133.31 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.71: HB3 LYS 46 + QD TYR 102 OK 71 71 100 100 4.1-5.2 4822/2.2=77, 3.0/6853=54...(26) HB2 LEU 45 - QD TYR 102 far 0 76 0 - 6.8-8.0 HG2 GLN 42 - QD TYR 102 far 0 89 0 - 7.5-9.6 HB2 GLU 75 - QD TYR 102 far 0 100 0 - 7.8-9.8 Violated in 14 structures by 0.23 A. Peak 4744 from aronoe.peaks (1.41, 7.22, 133.31 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 98 + QD TYR 102 OK 92 97 100 96 4.4-5.1 7345/4748=73...(9) HB3 LEU 101 + QD TYR 102 OK 21 65 35 91 5.2-7.2 3.1/4746=54, 4.6/4737=48...(8) HB2 LEU 51 - QD TYR 102 far 0 99 0 - 8.0-11.2 HB VAL 110 - QD TYR 102 far 0 87 0 - 10.0-10.7 Violated in 20 structures by 0.16 A. Peak 4745 from aronoe.peaks (1.26, 7.22, 133.31 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 80 + QD TYR 102 OK 98 99 100 99 2.7-3.9 7414/2.5=51...(20) HG LEU 77 + QD TYR 102 OK 59 60 100 99 3.6-4.4 2.1/4748=59, 2.1/4747=44...(19) QG2 ILE 80 - QD TYR 102 far 0 100 0 - 5.2-6.1 Violated in 7 structures by 0.03 A. Peak 4746 from aronoe.peaks (1.00, 7.22, 133.31 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 101 + QD TYR 102 OK 92 93 100 99 4.8-5.0 7739/4608=59...(15) Violated in 20 structures by 0.13 A. Peak 4747 from aronoe.peaks (0.68, 7.22, 133.31 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 77 + QD TYR 102 OK 99 99 100 100 3.1-4.1 2.1/4748=87, 7339=78...(19) HG3 GLU 75 - QD TYR 102 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4748 from aronoe.peaks (0.57, 7.22, 133.31 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 77 + QD TYR 102 OK 100 100 100 100 2.0-2.8 7337=90, 7349/2.5=60...(26) QD2 LEU 45 - QD TYR 102 far 0 93 0 - 7.7-8.7 QG1 VAL 50 - QD TYR 102 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 4749 from aronoe.peaks (3.74, 6.87, 117.78 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 73 + QE TYR 102 OK 100 100 100 100 2.8-4.2 7291=79, 3.0/4757=59...(9) HA2 GLY 104 - QE TYR 102 far 0 68 0 - 8.4-9.0 Violated in 2 structures by 0.01 A. Peak 4750 from aronoe.peaks (3.12, 6.87, 117.78 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 76 + QE TYR 102 OK 97 100 100 98 2.1-4.5 1.8/4752=74, 7334=51...(7) HD3 ARG 81 - QE TYR 102 far 0 96 0 - 9.3-13.7 Violated in 7 structures by 0.20 A. Peak 4751 from aronoe.peaks (3.00, 6.87, 117.78 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.99: HB3 TYR 102 + QE TYR 102 OK 99 99 100 100 4.4-4.5 4.4=93, 7349/4762=50...(10) Violated in 20 structures by 0.07 A. Peak 4752 from aronoe.peaks (2.83, 6.87, 117.78 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.94: HB2 CYS 76 + QE TYR 102 OK 94 96 100 98 2.3-4.5 1.8/4750=73, 7329=47...(10) HB2 ASN 99 - QE TYR 102 far 0 97 0 - 7.5-9.6 HB2 ASN 79 - QE TYR 102 far 0 96 0 - 8.1-10.7 HB2 TYR 67 - QE TYR 102 far 0 99 0 - 8.8-10.6 HB3 TYR 67 - QE TYR 102 far 0 99 0 - 9.2-11.4 Violated in 10 structures by 0.18 A. Peak 4753 from aronoe.peaks (2.64, 6.87, 117.78 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.91: HE2 LYS 46 + QE TYR 102 OK 89 89 100 100 2.1-4.3 8580=67, 1.8/8579=65...(14) HG2 GLN 103 + QE TYR 102 OK 24 100 25 97 4.3-6.2 7761/2.2=65, ~7762=44...(9) Violated in 4 structures by 0.00 A. Peak 4754 from aronoe.peaks (2.53, 6.87, 117.78 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + QE TYR 102 OK 100 100 100 100 2.0-4.1 8579=72, 1.8/8580=62...(15) HG3 GLN 103 + QE TYR 102 OK 67 89 80 95 3.8-6.0 7762/2.2=56, ~7761=42...(10) Violated in 2 structures by 0.00 A. Peak 4756 from aronoe.peaks (2.17, 6.87, 117.78 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.91: HB2 GLU 73 + QE TYR 102 OK 91 92 100 99 2.3-5.0 1.8/4757=80, 3.0/4749=64...(8) HG12 ILE 80 - QE TYR 102 far 0 96 0 - 6.0-8.0 HB VAL 49 - QE TYR 102 far 0 96 0 - 8.7-11.4 Violated in 4 structures by 0.05 A. Peak 4757 from aronoe.peaks (1.94, 6.87, 117.78 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.66: HB3 GLU 73 + QE TYR 102 OK 66 68 100 97 2.0-5.6 1.8/4756=74, 3.0/4749=61...(8) HB ILE 80 - QE TYR 102 far 0 92 0 - 7.3-8.6 HB2 ARG 81 - QE TYR 102 far 0 60 0 - 9.8-11.2 Violated in 6 structures by 0.20 A. Peak 4758 from aronoe.peaks (1.82, 6.87, 117.78 ppm; 3.52 A): 2 out of 4 assignments used, quality = 0.93: HG3 GLU 73 + QE TYR 102 OK 76 81 100 94 2.0-4.4 2.9/4757=45, 2.9/4756=43...(10) HG2 GLU 73 + QE TYR 102 OK 73 83 95 93 2.4-5.1 2.9/4757=45, 2.9/4756=43...(10) HG2 GLU 75 - QE TYR 102 far 0 100 0 - 6.8-9.1 HB3 GLN 105 - QE TYR 102 far 0 100 0 - 9.2-10.5 Violated in 14 structures by 0.21 A. Peak 4759 from aronoe.peaks (1.33, 6.87, 117.78 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + QE TYR 102 OK 100 100 100 100 2.0-3.9 2.9/4822=48, 2.9/4823=43...(19) HG3 LYS 46 + QE TYR 102 OK 100 100 100 100 2.5-5.0 2.9/4822=48, 2.9/4823=43...(19) QB ALA 43 - QE TYR 102 far 0 99 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4760 from aronoe.peaks (1.24, 6.87, 117.78 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 77 + QE TYR 102 OK 99 99 100 100 3.8-4.8 2.1/4762=74, 2.1/4761=72...(14) QD1 ILE 80 + QE TYR 102 OK 55 60 100 92 4.0-5.3 7419/4762=35...(14) QG2 ILE 80 - QE TYR 102 far 0 63 0 - 6.7-7.7 Violated in 5 structures by 0.04 A. Peak 4761 from aronoe.peaks (0.68, 6.87, 117.78 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 77 + QE TYR 102 OK 95 96 100 100 3.5-4.8 2.1/4762=74, 4747/2.2=68...(13) HG3 GLU 75 - QE TYR 102 far 0 68 0 - 8.1-10.2 QG1 VAL 66 - QE TYR 102 far 0 85 0 - 10.0-12.4 Violated in 8 structures by 0.16 A. Peak 4762 from aronoe.peaks (0.56, 6.87, 117.78 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 77 + QE TYR 102 OK 97 97 100 100 3.4-4.1 4748/2.2=79, 2.1/4761=69...(21) QG1 VAL 50 - QE TYR 102 far 0 100 0 - 9.0-11.7 QD2 LEU 45 - QE TYR 102 far 0 99 0 - 9.0-10.2 Violated in 1 structures by 0.00 A. Peak 4764 from aronoe.peaks (8.84, 7.19, 131.77 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ASN 108 + QD PHE 107 OK 100 100 100 100 4.1-4.5 4.5=100 H ALA 14 - QD PHE 107 far 5 100 5 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 4765 from aronoe.peaks (8.95, 7.19, 131.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.98: H PHE 107 + QD PHE 107 OK 98 98 100 100 4.2-4.2 4.5=88, 3.0/4615=82...(9) Violated in 0 structures by 0.00 A. Peak 4766 from aronoe.peaks (8.04, 7.19, 131.77 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: H GLN 42 + QD PHE 107 OK 97 97 100 100 3.7-5.2 6770/2.2=77, 3.0/4813=72...(20) H SER 112 + QD PHE 107 OK 71 98 75 97 5.7-6.3 568/4806=70, 570/7889=55...(8) Violated in 1 structures by 0.01 A. Peak 4767 from aronoe.peaks (8.05, 6.99, 129.89 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H GLN 42 + QE PHE 107 OK 100 100 100 100 2.3-4.0 6770=89, 3.0/4784=73...(26) H SER 112 - QE PHE 107 far 4 83 5 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 4768 from aronoe.peaks (8.52, 6.99, 129.89 ppm; 4.58 A): 3 out of 4 assignments used, quality = 1.00: H GLU 38 + QE PHE 107 OK 100 100 100 100 4.4-5.5 3.0/4782=78...(16) H LEU 41 + QE PHE 107 OK 76 76 100 100 4.4-5.4 4.3/6767=56, 4.3/8413=54...(15) H PHE 40 + QE PHE 107 OK 25 57 55 79 5.5-6.6 6003/4782=35...(11) H SER 13 - QE PHE 107 far 0 87 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 4769 from aronoe.peaks (8.05, 6.75, 127.42 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: H GLN 42 + HZ PHE 107 OK 100 100 100 100 2.8-4.1 4767/2.2=76, 3.0/4770=66...(21) H SER 112 - HZ PHE 107 far 0 82 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 4770 from aronoe.peaks (3.21, 6.75, 127.42 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 42 + HZ PHE 107 OK 99 99 100 100 3.5-5.4 4784/2.2=83, 3.0/4769=58...(21) HB3 TRP 20 - HZ PHE 107 far 0 88 0 - 9.2-11.7 Violated in 15 structures by 0.38 A. Peak 4771 from aronoe.peaks (4.00, 6.99, 129.89 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 107 + QE PHE 107 OK 99 99 100 100 4.3-4.6 4615/2.2=91...(10) HA ALA 14 + QE PHE 107 OK 77 81 100 96 3.6-5.1 2.1/6316=50...(14) Violated in 2 structures by 0.00 A. Peak 4772 from aronoe.peaks (4.48, 7.19, 131.77 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 101 + QD PHE 107 OK 98 99 100 99 3.4-4.4 4673/4807=77...(12) Violated in 0 structures by 0.00 A. Peak 4773 from aronoe.peaks (1.97, 6.75, 127.42 ppm; 3.82 A): 3 out of 4 assignments used, quality = 0.99: HB2 LEU 41 + HZ PHE 107 OK 96 96 100 100 2.0-4.4 3.0/4774=61, 1.8/6763=56...(33) HG LEU 114 + HZ PHE 107 OK 66 98 85 80 4.6-5.7 7232/4781=33...(12) HG LEU 45 + HZ PHE 107 OK 54 100 55 99 4.0-7.1 2.1/4780=70, ~4797=44...(20) HB2 LYS 46 - HZ PHE 107 far 0 68 0 - 7.9-11.3 Violated in 1 structures by 0.00 A. Peak 4774 from aronoe.peaks (1.82, 6.75, 127.42 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.93: HG LEU 41 + HZ PHE 107 OK 93 93 100 100 2.0-4.4 2.1/6768=61, 6764=52...(23) Violated in 12 structures by 0.25 A. Peak 4775 from aronoe.peaks (1.65, 6.75, 127.42 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 41 + HZ PHE 107 OK 98 98 100 100 1.8-4.6 3.0/4774=57, 6763=53...(27) HB3 GLN 42 + HZ PHE 107 OK 62 96 65 99 3.8-6.9 3.0/4770=48...(21) HG LEU 51 - HZ PHE 107 far 0 94 0 - 7.5-9.4 HG LEU 101 - HZ PHE 107 far 0 62 0 - 8.3-9.3 HG LEU 27 - HZ PHE 107 far 0 99 0 - 8.4-10.9 Violated in 1 structures by 0.02 A. Peak 4776 from aronoe.peaks (1.44, 6.75, 127.42 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.83: QB ALA 14 + HZ PHE 107 OK 77 78 100 99 3.4-4.7 8263/6768=72...(15) HB3 LEU 45 + HZ PHE 107 OK 25 99 25 99 5.3-7.9 3.1/4780=78, ~4797=49...(12) HB3 LEU 101 - HZ PHE 107 far 0 100 0 - 7.0-9.7 HB2 LEU 51 - HZ PHE 107 far 0 75 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4777 from aronoe.peaks (1.19, 6.75, 127.42 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.96: HB3 LEU 111 + HZ PHE 107 OK 80 80 100 100 3.9-4.4 7888/2.2=48, ~7886=39...(20) QG2 VAL 18 + HZ PHE 107 OK 79 94 85 99 4.5-6.2 8266/6768=59...(12) Violated in 1 structures by 0.00 A. Peak 4778 from aronoe.peaks (0.90, 6.75, 127.42 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 41 + HZ PHE 107 OK 99 99 100 100 2.0-3.9 6768=66, 2.1/4774=61...(26) HB2 GLN 42 + HZ PHE 107 OK 32 80 40 98 3.6-6.3 3.0/4770=42, 4.0/4769=31...(22) QG2 VAL 115 - HZ PHE 107 far 0 62 0 - 6.1-6.8 QD2 LEU 27 - HZ PHE 107 far 0 65 0 - 6.2-8.0 Violated in 4 structures by 0.04 A. Peak 4779 from aronoe.peaks (0.74, 6.75, 127.42 ppm; 3.84 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 111 + HZ PHE 107 OK 94 99 95 100 3.8-5.6 7894=45, ~7890=42...(24) HG LEU 111 + HZ PHE 107 OK 90 95 95 99 4.4-5.5 ~7890=41, 2.1/7894=35...(23) QD1 LEU 114 + HZ PHE 107 OK 79 91 100 86 2.6-3.6 7875/4781=44...(15) Violated in 0 structures by 0.00 A. Peak 4780 from aronoe.peaks (0.64, 6.75, 127.42 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 45 + HZ PHE 107 OK 96 97 100 99 2.4-4.2 4797/2.2=73...(18) QD1 LEU 21 - HZ PHE 107 far 4 84 5 - 5.0-6.6 QD1 LEU 51 - HZ PHE 107 far 0 94 0 - 7.1-8.3 QG2 VAL 26 - HZ PHE 107 far 0 97 0 - 8.5-10.2 Violated in 4 structures by 0.04 A. Peak 4781 from aronoe.peaks (0.13, 6.75, 127.42 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HZ PHE 107 OK 99 99 100 100 3.3-4.0 4798/2.2=88...(19) QD2 LEU 51 - HZ PHE 107 far 0 65 0 - 6.0-7.9 QD2 LEU 84 - HZ PHE 107 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4782 from aronoe.peaks (3.74, 6.99, 129.89 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 38 + QE PHE 107 OK 94 95 100 100 2.2-3.2 6721=73, 6722/2.2=43...(28) HB3 SER 13 - QE PHE 107 far 0 85 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 4783 from aronoe.peaks (3.62, 6.99, 129.89 ppm; 4.49 A): 3 out of 6 assignments used, quality = 0.99: HA LEU 111 + QE PHE 107 OK 96 96 100 100 3.7-4.5 5019/7890=67...(19) HA LEU 41 + QE PHE 107 OK 73 73 100 100 4.6-5.8 3.6/4767=61, 4.1/6767=58...(21) HA2 GLY 39 + QE PHE 107 OK 51 92 65 86 5.1-6.8 1591/4767=47...(10) HA LYS 46 - QE PHE 107 far 4 87 5 - 5.9-7.5 HA VAL 115 - QE PHE 107 far 0 100 0 - 8.9-9.4 HA ILE 80 - QE PHE 107 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4784 from aronoe.peaks (3.21, 6.99, 129.89 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 42 + QE PHE 107 OK 100 100 100 100 2.0-3.4 6771=72, 4770/2.2=52...(34) HB3 TRP 20 - QE PHE 107 far 0 96 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4785 from aronoe.peaks (3.10, 6.99, 129.89 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB2 PHE 107 + QE PHE 107 OK 98 98 100 100 4.4-4.5 4.4=100 HB3 ASP 100 - QE PHE 107 far 0 93 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4786 from aronoe.peaks (2.83, 6.99, 129.89 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.94: HB3 PHE 107 + QE PHE 107 OK 94 95 100 100 4.4-4.5 4.4=100 HB2 ASP 36 - QE PHE 107 far 0 97 0 - 8.5-10.2 Violated in 4 structures by 0.01 A. Peak 4787 from aronoe.peaks (2.25, 6.99, 129.89 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 38 + QE PHE 107 OK 95 96 100 100 2.4-4.3 6718=43, 4.0/4782=41...(22) HG2 GLU 38 + QE PHE 107 OK 94 95 100 100 2.0-4.6 6718=43, 4.0/4782=41...(23) HG3 GLU 15 - QE PHE 107 far 0 100 0 - 7.6-9.0 HB3 LEU 117 - QE PHE 107 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4788 from aronoe.peaks (1.96, 6.99, 129.89 ppm; 3.81 A): 4 out of 5 assignments used, quality = 1.00: HB2 GLU 38 + QE PHE 107 OK 82 83 100 100 3.0-5.2 3.0/4782=57, 6725=39...(18) HB2 LEU 41 + QE PHE 107 OK 81 81 100 100 2.4-5.0 3.1/6767=52, 3.1/8413=49...(37) HG LEU 45 + QE PHE 107 OK 73 97 75 99 3.9-5.9 2.1/4797=75, ~4780=41...(22) HG LEU 114 + QE PHE 107 OK 66 87 90 85 4.7-5.7 7232/4798=36, ~8433=22...(13) HB2 LYS 109 - QE PHE 107 far 0 73 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 4789 from aronoe.peaks (1.79, 6.99, 129.89 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.74: HG2 GLN 42 + QE PHE 107 OK 63 63 100 100 3.6-5.5 3.9/4784=55, 1.8/6779=46...(24) HB2 PRO 37 + QE PHE 107 OK 31 100 45 70 5.0-6.3 6307/6316=35...(6) HD2 LYS 109 - QE PHE 107 far 0 71 0 - 8.3-10.8 HD3 LYS 109 - QE PHE 107 far 0 78 0 - 9.5-10.9 Violated in 8 structures by 0.13 A. Peak 4790 from aronoe.peaks (1.66, 6.99, 129.89 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 41 + QE PHE 107 OK 95 100 95 100 2.2-5.4 3.1/6767=50, 6763/2.2=49...(35) HB3 GLN 42 + QE PHE 107 OK 81 81 100 100 2.4-5.0 3.0/4784=58, 1.8/6773=42...(29) HG3 GLN 42 + QE PHE 107 OK 62 63 100 100 2.6-4.8 3.9/4784=47, 1.8/6777=46...(26) HG LEU 51 - QE PHE 107 far 0 76 0 - 6.0-7.7 HG LEU 27 - QE PHE 107 far 0 100 0 - 8.5-10.6 HB ILE 34 - QE PHE 107 far 0 97 0 - 9.5-11.2 Violated in 1 structures by 0.01 A. Peak 4791 from aronoe.peaks (1.44, 6.99, 129.89 ppm; 3.93 A): 3 out of 6 assignments used, quality = 0.98: HB3 LEU 45 + QE PHE 107 OK 82 99 85 98 3.8-6.2 3.1/4797=63...(18) QB ALA 14 + QE PHE 107 OK 76 76 100 100 2.0-3.4 8263/6767=53...(21) HB3 LEU 101 + QE PHE 107 OK 45 100 45 99 4.7-7.2 3.1/4794=69, ~4807=34...(19) HD2 LYS 46 - QE PHE 107 far 0 90 0 - 8.2-11.0 HB2 LEU 51 - QE PHE 107 far 0 78 0 - 8.3-10.0 QB ALA 98 - QE PHE 107 far 0 85 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4792 from aronoe.peaks (1.37, 6.99, 129.89 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.90: HB2 LEU 111 + QE PHE 107 OK 73 73 100 100 4.0-4.8 3.1/7890=62, 1.8/4793=61...(23) HB VAL 110 + QE PHE 107 OK 63 63 100 100 3.0-3.6 2.1/4798=86, 2.1/4799=75...(15) Violated in 0 structures by 0.00 A. Peak 4793 from aronoe.peaks (1.21, 6.99, 129.89 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 111 + QE PHE 107 OK 100 100 100 100 2.5-3.4 4806/2.2=68, 3.1/7890=56...(26) QG2 VAL 18 + QE PHE 107 OK 34 99 35 98 4.7-6.1 8266/6767=55...(14) Violated in 0 structures by 0.00 A. Peak 4794 from aronoe.peaks (0.97, 6.99, 129.89 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 101 + QE PHE 107 OK 87 89 100 98 3.0-3.9 4807/2.2=55...(25) QG1 VAL 18 - QE PHE 107 far 0 90 0 - 6.6-8.2 QG2 THR 95 - QE PHE 107 far 0 99 0 - 9.9-11.1 Violated in 15 structures by 0.09 A. Peak 4795 from aronoe.peaks (0.88, 6.99, 129.89 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 41 + QE PHE 107 OK 98 98 100 100 2.5-4.5 6767=68, 6768/2.2=55...(32) QD2 LEU 114 + QE PHE 107 OK 23 63 50 75 4.4-5.5 7874/7856=21, ~8433=19...(11) HG13 ILE 80 - QE PHE 107 far 0 97 0 - 8.1-11.4 Violated in 15 structures by 0.16 A. Peak 4796 from aronoe.peaks (0.74, 6.99, 129.89 ppm; 3.32 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 111 + QE PHE 107 OK 99 99 100 100 3.5-4.5 2.1/7890=53, 2.1/7893=32...(30) QD2 LEU 111 + QE PHE 107 OK 96 97 100 100 2.0-4.3 2.1/7890=53, 7893=41...(35) QD1 LEU 114 + QE PHE 107 OK 68 83 100 82 3.0-4.0 7875/4798=38...(18) QD1 LEU 84 - QE PHE 107 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4797 from aronoe.peaks (0.64, 6.99, 129.89 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 45 + QE PHE 107 OK 99 100 100 99 1.9-3.6 6849=68, 4780/2.2=60...(22) QD1 LEU 21 - QE PHE 107 far 0 93 0 - 5.4-6.8 QD1 LEU 51 - QE PHE 107 far 0 87 0 - 5.5-6.8 QG2 VAL 26 - QE PHE 107 far 0 92 0 - 8.4-9.9 Violated in 1 structures by 0.00 A. Peak 4798 from aronoe.peaks (0.12, 6.99, 129.89 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 110 + QE PHE 107 OK 96 96 100 100 2.2-2.9 7856=86, 4811/2.2=58...(26) QD2 LEU 84 - QE PHE 107 far 0 96 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 4799 from aronoe.peaks (0.02, 6.99, 129.89 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + QE PHE 107 OK 99 99 100 100 3.4-4.0 2.1/4798=81, 4812/2.2=71...(20) Violated in 2 structures by 0.01 A. Peak 4800 from aronoe.peaks (2.24, 7.19, 131.77 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 38 + QD PHE 107 OK 99 100 100 99 2.0-4.7 3.0/4802=45, 6717=37...(21) HG3 GLU 38 + QD PHE 107 OK 94 100 95 99 2.3-5.3 3.0/4802=45, 6717=37...(20) HB3 PRO 37 - QD PHE 107 far 0 63 0 - 8.3-9.6 HG3 GLU 15 - QD PHE 107 far 0 99 0 - 8.8-10.6 Violated in 1 structures by 0.01 A. Peak 4801 from aronoe.peaks (2.08, 7.19, 131.77 ppm; 4.36 A): 2 out of 7 assignments used, quality = 0.96: HB3 GLU 38 + QD PHE 107 OK 92 92 100 100 2.5-5.1 1.8/4802=80, 3.0/6720=53...(19) HB2 LEU 101 + QD PHE 107 OK 49 71 70 100 4.5-6.4 3.1/4807=77, 3.0/4772=61...(16) HB2 LEU 114 - QD PHE 107 far 0 99 0 - 7.3-8.8 HG3 PRO 37 - QD PHE 107 far 0 71 0 - 7.8-9.5 HB2 GLN 105 - QD PHE 107 far 0 100 0 - 8.7-9.5 HB2 GLU 15 - QD PHE 107 far 0 96 0 - 9.8-11.6 HG LEU 21 - QD PHE 107 far 0 99 0 - 9.8-11.0 Violated in 3 structures by 0.04 A. Peak 4802 from aronoe.peaks (1.93, 7.19, 131.77 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.96: HB2 GLU 38 + QD PHE 107 OK 96 97 100 100 2.6-5.4 6724=58, 6725/2.2=55...(17) HB2 LYS 109 - QD PHE 107 far 0 99 0 - 7.6-8.0 Violated in 16 structures by 0.44 A. Peak 4803 from aronoe.peaks (1.76, 7.19, 131.77 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 42 + QD PHE 107 OK 100 100 100 100 2.0-4.7 1.8/6780=65, 6777/2.2=55...(19) HB2 LEU 45 + QD PHE 107 OK 88 100 90 98 4.6-6.1 3.1/4810=51...(13) HD2 LYS 109 - QD PHE 107 far 0 99 0 - 6.7-9.4 HB3 LYS 46 - QD PHE 107 far 0 100 0 - 6.8-9.5 HD3 LYS 109 - QD PHE 107 far 0 97 0 - 7.8-9.4 Violated in 2 structures by 0.01 A. Peak 4804 from aronoe.peaks (1.66, 7.19, 131.77 ppm; 3.95 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 41 + QD PHE 107 OK 95 100 95 100 4.3-7.3 1.8/8294=55, 6762/2.2=49...(21) HB3 GLN 42 + QD PHE 107 OK 81 81 100 100 2.0-4.7 3.0/4813=54, 1.8/6774=53...(22) HG3 GLN 42 + QD PHE 107 OK 63 63 100 100 2.1-4.4 3.9/4813=45, 1.8/6778=44...(20) HG LEU 51 - QD PHE 107 far 0 76 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 4805 from aronoe.peaks (1.40, 7.19, 131.77 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 110 + QD PHE 107 OK 99 99 100 100 2.5-3.2 2.1/4812=69, 2.1/4811=67...(16) HB2 LEU 111 + QD PHE 107 OK 85 96 90 99 4.2-5.3 1.8/4806=67, 3.1/4809=55...(17) QB ALA 98 - QD PHE 107 far 0 81 0 - 8.7-10.0 HB2 LEU 51 - QD PHE 107 far 0 87 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 4806 from aronoe.peaks (1.21, 7.19, 131.77 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 111 + QD PHE 107 OK 100 100 100 100 2.8-3.8 3.1/4809=61, 4793/2.2=52...(21) QG2 VAL 18 - QD PHE 107 far 0 99 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 4807 from aronoe.peaks (0.98, 7.19, 131.77 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 101 + QD PHE 107 OK 99 99 100 100 2.5-3.3 8152=78, 4794/2.2=64...(26) QG1 VAL 18 - QD PHE 107 far 0 99 0 - 8.3-9.9 QG2 THR 95 - QD PHE 107 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4808 from aronoe.peaks (0.91, 7.19, 131.77 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 42 + QD PHE 107 OK 99 99 100 100 2.7-5.0 3.0/4813=51, 6774=50...(25) QD1 LEU 41 + QD PHE 107 OK 56 81 70 99 3.8-6.7 8413/2.2=49, 3.1/8294=42...(21) QD2 LEU 41 - QD PHE 107 poor 20 78 25 - 4.1-6.1 QG2 VAL 115 - QD PHE 107 far 0 95 0 - 6.5-7.4 QD2 LEU 27 - QD PHE 107 far 0 96 0 - 8.1-9.2 QD1 LEU 27 - QD PHE 107 far 0 92 0 - 8.5-9.9 Violated in 3 structures by 0.01 A. Peak 4809 from aronoe.peaks (0.78, 7.19, 131.77 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 111 + QD PHE 107 OK 90 90 100 100 2.7-3.8 7889=62, 7890/2.2=55...(25) Violated in 18 structures by 0.11 A. Peak 4810 from aronoe.peaks (0.65, 7.19, 131.77 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + QD PHE 107 OK 100 100 100 100 3.5-5.4 4797/2.2=90...(13) QD1 LEU 51 - QD PHE 107 far 0 76 0 - 6.2-7.4 QD1 LEU 21 - QD PHE 107 far 0 98 0 - 7.2-8.6 Violated in 5 structures by 0.14 A. Peak 4811 from aronoe.peaks (0.12, 7.19, 131.77 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 110 + QD PHE 107 OK 96 96 100 100 2.9-3.7 7858=89, 4798/2.2=74...(21) QD2 LEU 84 - QD PHE 107 far 0 96 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 4812 from aronoe.peaks (0.01, 7.19, 131.77 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD PHE 107 OK 100 100 100 100 2.5-3.0 7861=71, 2.1/4811=66...(19) Violated in 0 structures by 0.00 A. Peak 4813 from aronoe.peaks (3.20, 7.19, 131.77 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.89: HA GLN 42 + QD PHE 107 OK 89 89 100 100 2.8-4.1 4784/2.2=67, 6772=54...(23) Violated in 0 structures by 0.00 A. Peak 4814 from aronoe.peaks (1.19, 7.29, 129.72 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 18 + HZ PHE 40 OK 87 87 100 100 4.6-5.9 6352=85, 6350/2.2=84...(13) HG2 LYS 32 - HZ PHE 40 far 0 63 0 - 7.3-14.5 Violated in 14 structures by 0.29 A. Peak 4815 from aronoe.peaks (2.15, 7.29, 129.72 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.87: HB2 PRO 30 + HZ PHE 40 OK 87 87 100 100 3.4-6.4 6583=83, 2.3/6593=81...(11) Violated in 17 structures by 0.49 A. Peak 4816 from aronoe.peaks (8.10, 7.20, 133.94 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.99: HD22 ASN 79 + QD TYR 67 OK 96 98 100 98 2.3-4.2 7207/4829=49...(19) H SER 78 + QD TYR 67 OK 69 71 100 98 4.0-5.0 3.9/4682=50, 3.9/7361=44...(9) Violated in 0 structures by 0.00 A. Peak 4817 from aronoe.peaks (8.08, 6.79, 117.59 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.99: H SER 78 + QE TYR 67 OK 98 98 100 100 4.0-4.9 7360=86, 1148/4692=74...(10) HD22 ASN 79 + QE TYR 67 OK 51 71 85 84 4.2-6.2 4816/2.2=38...(11) Violated in 5 structures by 0.02 A. Peak 4818 from aronoe.peaks (3.01, 7.28, 133.89 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.72: HA VAL 110 + QD PHE 96 OK 72 73 100 98 2.5-3.6 3.2/4715=46, 7852=35...(19) HE3 LYS 109 - QD PHE 96 poor 19 85 35 64 4.0-7.0 8589/3.7=17, 3.0/7849=15...(8) HE2 LYS 109 - QD PHE 96 poor 17 85 20 - 4.3-7.4 HB3 TYR 102 - QD PHE 96 far 0 98 0 - 7.0-8.2 Violated in 1 structures by 0.00 A. Peak 4819 from aronoe.peaks (3.11, 7.28, 133.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 100 + QD PHE 96 OK 99 100 100 99 2.4-5.0 7687=53, 498/4703=52...(14) HD3 ARG 81 - QD PHE 96 far 0 88 0 - 6.8-10.7 HB2 PHE 107 - QD PHE 96 far 0 100 0 - 7.5-8.8 Violated in 3 structures by 0.06 A. Peak 4820 from aronoe.peaks (1.34, 7.22, 133.31 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + QD TYR 102 OK 97 97 100 99 2.0-3.6 2.9/4743=41, 2.9/4825=35...(23) HG2 LYS 46 + QD TYR 102 OK 97 97 100 99 2.0-3.7 2.9/4743=41, 2.9/4825=35...(23) QB ALA 43 - QD TYR 102 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 4821 from aronoe.peaks (1.49, 6.89, 120.48 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 114 + HZ3 TRP 20 OK 98 98 100 100 1.9-3.7 7951=82, 3.1/7949=78...(13) HB2 LEU 24 - HZ3 TRP 20 far 0 93 0 - 7.3-8.1 HG3 ARG 57 - HZ3 TRP 20 far 0 66 0 - 7.5-10.6 QB ALA 14 - HZ3 TRP 20 far 0 61 0 - 7.6-9.1 HB3 LEU 58 - HZ3 TRP 20 far 0 98 0 - 8.4-10.1 HG LEU 91 - HZ3 TRP 20 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 4822 from aronoe.peaks (1.78, 6.87, 117.78 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.55: HB3 LYS 46 + QE TYR 102 OK 55 73 75 100 3.8-6.1 4743/2.2=65, 3.5/4823=50...(18) HB2 GLU 75 - QE TYR 102 far 0 100 0 - 6.7-8.9 HB2 LEU 45 - QE TYR 102 far 0 78 0 - 8.4-9.9 HG2 GLN 42 - QE TYR 102 far 0 90 0 - 9.0-11.2 HG3 ARG 71 - QE TYR 102 far 0 85 0 - 9.9-11.6 Violated in 19 structures by 1.14 A. Peak 4823 from aronoe.peaks (1.56, 6.87, 117.78 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.63: HD3 LYS 46 + QE TYR 102 OK 63 63 100 100 4.3-5.7 1.8/4824=74, 3.0/8580=66...(21) HG2 ARG 81 - QE TYR 102 far 0 73 0 - 9.2-13.1 HG3 ARG 81 - QE TYR 102 far 0 73 0 - 9.7-13.2 Violated in 16 structures by 0.33 A. Peak 4824 from aronoe.peaks (1.46, 6.87, 117.78 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: HD2 LYS 46 + QE TYR 102 OK 100 100 100 100 2.9-5.6 1.8/4823=82, 3.0/8580=70...(23) HB3 GLU 75 - QE TYR 102 far 0 95 0 - 7.3-9.6 HB3 LEU 101 - QE TYR 102 far 0 73 0 - 7.4-9.3 HB3 LEU 45 - QE TYR 102 far 0 95 0 - 8.6-10.0 Violated in 8 structures by 0.21 A. Peak 4825 from aronoe.peaks (1.55, 7.22, 133.31 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.73: HD3 LYS 46 + QD TYR 102 OK 73 73 100 100 4.3-5.2 4823/2.2=80, 3.5/4743=65...(25) HG2 ARG 81 - QD TYR 102 far 0 63 0 - 7.9-12.0 HG3 ARG 81 - QD TYR 102 far 0 63 0 - 8.1-11.9 Violated in 10 structures by 0.09 A. Peak 4826 from aronoe.peaks (0.16, 7.22, 131.06 ppm; 3.63 A): 4 out of 6 assignments used, quality = 0.97: QD1 ILE 34 + QE PHE 40 OK 89 89 100 100 3.1-4.1 4672/2.2=51, 6630=45...(20) QD2 LEU 51 + QE PHE 96 OK 45 48 100 95 2.8-4.5 2.1/6941=54...(14) QG1 VAL 110 + QE PHE 96 OK 28 28 100 98 2.7-3.5 ~4715=37, 7857/2.2=33...(26) QD2 LEU 84 + QE PHE 96 OK 26 28 100 92 2.3-2.9 ~4713=33, 7478/2.2=23...(23) QD2 LEU 51 - QE PHE 40 far 0 100 0 - 8.0-9.6 QG1 VAL 110 - QE PHE 40 far 0 71 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 4827 from aronoe.peaks (4.29, 7.22, 133.31 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 103 + QD TYR 102 OK 96 96 100 100 4.1-4.8 2.9/4736=87...(13) HB2 SER 78 - QD TYR 102 far 0 94 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4828 from aronoe.peaks (7.70, 6.87, 117.78 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 103 + QE TYR 102 OK 98 99 100 99 2.9-4.1 7763/2.2=89, ~7764=59...(8) Violated in 0 structures by 0.00 A. Peak 4829 from aronoe.peaks (9.60, 7.20, 133.94 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.98: H TYR 67 + QD TYR 67 OK 98 100 100 98 2.3-3.6 1099=73, 3.0/4577=56...(13) Violated in 6 structures by 0.02 A. Peak 4830 from aronoe.peaks (0.80, 7.22, 131.06 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.99: QD1 ILE 22 + QE PHE 40 OK 99 100 100 99 3.0-5.0 6425=88, 8420/6348=60...(11) QD1 LEU 111 - QE PHE 96 far 0 49 0 - 6.6-8.1 QD1 LEU 111 - QE PHE 40 far 0 100 0 - 7.2-8.5 QD2 LEU 91 - QE PHE 96 far 0 37 0 - 8.5-10.2 QG2 VAL 66 - QE PHE 96 far 0 28 0 - 9.2-10.8 Violated in 6 structures by 0.06 A. Peak 4831 from aronoe.peaks (1.25, 7.22, 131.06 ppm; 3.66 A): 2 out of 8 assignments used, quality = 0.48: QG2 ILE 80 + QE PHE 96 OK 29 31 100 96 2.0-3.1 7391/2.2=29...(25) QD1 ILE 80 + QE PHE 96 OK 27 29 100 91 3.2-4.7 7397=34, 7418/7727=25...(23) HG3 LYS 32 - QE PHE 40 far 5 90 5 - 5.1-11.7 HG2 LYS 32 - QE PHE 40 far 0 60 0 - 5.3-12.8 QG2 THR 19 - QE PHE 40 far 0 95 0 - 6.8-8.3 QG2 THR 116 - QE PHE 96 far 0 28 0 - 8.0-8.9 HB3 LEU 24 - QE PHE 40 far 0 68 0 - 8.7-11.9 HG LEU 77 - QE PHE 96 far 0 44 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4832 from aronoe.peaks (1.96, 7.22, 131.06 ppm; 4.68 A): 3 out of 13 assignments used, quality = 0.86: HB3 PRO 30 + QE PHE 40 OK 61 93 65 100 4.0-7.1 6585=77, 1.8/6584=77...(15) HB2 LEU 41 + QE PHE 40 OK 44 81 55 99 4.7-6.9 8401/6350=63...(13) HG LEU 114 + QE PHE 96 OK 36 37 100 98 4.7-5.9 2.1/7956=81, ~7948=64...(11) HG LEU 45 - QE PHE 40 poor 19 97 20 - 5.8-8.1 HB2 LYS 109 - QE PHE 96 poor 19 29 100 66 5.2-6.1 7846/4.4=37, 8453/5.6=26...(5) HG LEU 45 - QE PHE 96 far 0 45 0 - 6.2-8.2 HB2 LEU 41 - QE PHE 96 far 0 33 0 - 7.6-9.4 HB3 GLN 103 - QE PHE 96 far 0 33 0 - 8.7-10.9 HB3 GLU 94 - QE PHE 96 far 0 46 0 - 8.8-9.7 HB3 ARG 85 - QE PHE 96 far 0 41 0 - 9.3-10.7 HB2 ARG 85 - QE PHE 96 far 0 41 0 - 9.4-10.0 HB2 GLU 38 - QE PHE 40 far 0 83 0 - 9.7-10.3 HG LEU 114 - QE PHE 40 far 0 87 0 - 9.8-11.5 Violated in 6 structures by 0.02 A. Average quality of peak assignments : 0.976 Average number of used assignments : 1.574 Average rank of reference assignment: 1.069 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.01 A Atom Residue Shift Peaks Used Expect Peaks: selected : 8255 in nnoeabs.peaks : 2000 in cnoeabs.peaks : 5983 in aronoe.peaks : 272 assigned : 8210 unassigned : 45 without assignment possibility : 11 with violation below 0.5 A : 0 with violation between 0.5 and 3.0 A : 22 with violation above 3.0 A : 12 in nnoeabs.peaks : 8 in cnoeabs.peaks : 36 in aronoe.peaks : 1 with diagonal assignment : 814 Cross peaks: with off-diagonal assignment : 7396 with unique assignment : 4319 with short-range assignment |i-j|<=1: 5183 with medium-range assignment 1<|i-j|<5 : 1184 with long-range assignment |i-j|>=5: 1029 Comparison with reference assignment: Cross peaks with reference assignment : 5063 with identical reference assignment : 3032 with compatible reference assignment : 4949 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 2444