Peak 2 from nnoeabs.peaks (4.36, 8.23, 121.37 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 11 + H ASP 12 OK 100 100 100 100 2.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3 from nnoeabs.peaks (3.85, 8.23, 121.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 11 + H ASP 12 OK 100 100 100 100 2.1-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 4 from nnoeabs.peaks (3.79, 8.23, 121.37 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 11 + H ASP 12 OK 100 100 100 100 2.3-4.4 4.6=100 HA LYS 77 - H ASP 12 far 0 100 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 6 from nnoeabs.peaks (4.60, 8.09, 119.08 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 12 + H ASN 13 OK 100 100 100 100 2.1-3.6 3.6=100 HA ASN 13 + H ASN 13 OK 93 93 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7 from nnoeabs.peaks (2.67, 8.09, 119.08 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 12 + H ASN 13 OK 100 100 100 100 2.9-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 8 from nnoeabs.peaks (2.62, 8.09, 119.08 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 12 + H ASN 13 OK 100 100 100 100 2.3-4.6 4.6=100 HB3 ASP 81 - H ASN 13 far 0 99 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 9 from nnoeabs.peaks (8.09, 8.39, 118.50 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 13 + H ASN 14 OK 100 100 100 100 2.9-4.5 4.6=100 H VAL 68 - H ASN 14 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 10 from nnoeabs.peaks (4.62, 8.39, 118.50 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.92: * HA ASN 13 + H ASN 14 OK 92 100 100 92 2.1-2.7 4038=80, 3.0/12=28...(7) HA ASP 12 - H ASN 14 far 0 93 0 - 4.8-6.5 Violated in 0 structures by 0.00 A. Peak 11 from nnoeabs.peaks (2.53, 8.39, 118.50 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 13 + H ASN 14 OK 97 100 100 97 2.0-4.6 3.0/10=72, 4.6=60...(7) HB3 ASN 14 + H ASN 14 OK 95 99 100 96 2.5-3.7 4.0=91, 4.6/7168=24...(6) Violated in 0 structures by 0.00 A. Peak 12 from nnoeabs.peaks (2.71, 8.39, 118.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 13 + H ASN 14 OK 100 100 100 100 3.1-4.6 4.6=96, 3.0/10=87...(7) HB3 ASP 72 - H ASN 14 far 0 100 0 - 8.5-9.7 Violated in 1 structures by 0.00 A. Peak 16 from nnoeabs.peaks (4.90, 8.46, 118.65 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 14 + H THR 15 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 18 from nnoeabs.peaks (2.52, 8.46, 118.65 ppm; 4.94 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ASN 14 + H THR 15 OK 100 100 100 100 2.2-4.3 4.6=100 HB2 ASN 13 + H THR 15 OK 99 99 100 100 2.6-5.7 1.8/4559=81, 4.6/7168=63...(9) HB3 ASN 43 + H THR 42 OK 21 29 100 73 5.3-5.7 2160/4.6=33, 5539/4.0=27...(7) HB3 ASN 14 - H THR 42 far 0 62 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 21 from nnoeabs.peaks (8.46, 8.81, 118.72 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * H THR 15 + H ILE 16 OK 100 100 100 100 4.4-4.6 3.0/22=88, 4.6=86...(12) H ALA 98 + H ILE 16 OK 85 85 100 100 4.3-5.2 6996/3.0=68, 2.9/6985=54...(13) H THR 67 - H ILE 16 far 0 63 0 - 6.7-7.4 H ASP 71 - H ILE 16 far 0 100 0 - 8.3-9.0 H ASP 72 - H ILE 16 far 0 78 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 22 from nnoeabs.peaks (5.54, 8.81, 118.72 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 15 + H ILE 16 OK 99 100 100 99 2.1-2.2 4044=83, 3.2/24=39...(18) Violated in 0 structures by 0.00 A. Peak 23 from nnoeabs.peaks (4.13, 8.81, 118.72 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 15 + H ILE 16 OK 100 100 100 100 3.8-4.2 4.4=99, 2.1/24=95...(9) HB THR 67 + H ILE 16 OK 59 60 100 99 3.6-4.6 2.1/4576=69, 3.0/4612=58...(7) HA THR 99 - H ILE 16 far 0 99 0 - 7.4-8.9 HB2 SER 96 - H ILE 16 far 0 78 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 24 from nnoeabs.peaks (1.16, 8.81, 118.72 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 15 + H ILE 16 OK 100 100 100 100 1.9-2.7 4046=75, 3.2/22=49...(17) HG13 ILE 37 - H ILE 16 far 0 78 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 25 from nnoeabs.peaks (8.81, 9.54, 123.74 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + H PHE 17 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 26 from nnoeabs.peaks (5.18, 9.54, 123.74 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 16 + H PHE 17 OK 100 100 100 100 2.2-2.3 4047=86, 3.0/27=45...(15) HA LYS 94 - H PHE 17 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 27 from nnoeabs.peaks (1.86, 9.54, 123.74 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 16 + H PHE 17 OK 100 100 100 100 2.7-3.1 4048=90, 3.0/26=57...(17) HD3 LYS 77 - H PHE 17 far 0 98 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 28 from nnoeabs.peaks (0.83, 9.54, 123.74 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 16 + H PHE 17 OK 100 100 100 100 3.6-4.0 4049=84, 2.1/27=79...(19) QG2 ILE 80 + H PHE 17 OK 27 93 40 74 5.1-5.9 3.0/6546=31, 3.2/4673=18...(7) QG1 VAL 30 - H PHE 17 far 0 97 0 - 7.8-8.3 QG2 VAL 30 - H PHE 17 far 0 89 0 - 9.5-10.0 QG2 ILE 37 - H PHE 17 far 0 85 0 - 9.7-10.3 QG2 ILE 40 - H PHE 17 far 0 93 0 - 9.8-10.4 Violated in 2 structures by 0.00 A. Peak 29 from nnoeabs.peaks (1.29, 9.54, 123.74 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 16 + H PHE 17 OK 100 100 100 100 3.7-5.4 3.0/27=72, 1.8/30=65...(11) QB ALA 98 + H PHE 17 OK 76 76 100 100 2.3-3.0 2.9/6983=60, 6987=51...(18) Violated in 0 structures by 0.00 A. Peak 30 from nnoeabs.peaks (1.22, 9.54, 123.74 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 16 + H PHE 17 OK 100 100 100 100 3.8-4.7 3.0/27=83, 4.9=79...(13) Violated in 2 structures by 0.01 A. Peak 31 from nnoeabs.peaks (0.26, 9.54, 123.74 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 16 + H PHE 17 OK 100 100 100 100 4.0-4.6 4052=95, 3.2/27=80...(18) QD1 LEU 21 - H PHE 17 far 0 71 0 - 7.7-8.3 Violated in 4 structures by 0.00 A. Peak 32 from nnoeabs.peaks (9.54, 8.94, 127.85 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + H VAL 18 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 33 from nnoeabs.peaks (5.41, 8.94, 127.85 ppm; 2.79 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 17 + H VAL 18 OK 99 100 100 99 2.1-2.2 4053=78, 1331/39=26...(23) Violated in 0 structures by 0.00 A. Peak 34 from nnoeabs.peaks (2.82, 8.94, 127.85 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 17 + H VAL 18 OK 100 100 100 100 4.0-4.4 4.4=100 HB2 TYR 54 - H VAL 18 far 0 99 0 - 7.3-9.0 HB3 TYR 33 - H VAL 18 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 35 from nnoeabs.peaks (2.71, 8.94, 127.85 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 17 + H VAL 18 OK 100 100 100 100 3.8-4.4 4.4=97, 3.0/33=89...(10) Violated in 1 structures by 0.00 A. Peak 38 from nnoeabs.peaks (7.02, 8.94, 127.85 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 17 + H VAL 18 OK 100 100 100 100 3.6-4.4 2.2/39=95, 1330/33=78...(13) HZ PHE 17 + H VAL 18 OK 83 87 100 96 5.1-6.1 4538/39=76, 5.8/35=42...(9) HE22 GLN 19 - H VAL 18 poor 20 99 20 - 3.1-9.2 HD21 ASN 13 - H VAL 18 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 39 from nnoeabs.peaks (7.11, 8.94, 127.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 17 + H VAL 18 OK 99 100 100 99 2.2-3.0 1331/33=62, 4.5=56...(13) Violated in 0 structures by 0.00 A. Peak 40 from nnoeabs.peaks (8.94, 8.72, 122.18 ppm; 3.95 A): 3 out of 3 assignments used, quality = 1.00: * H VAL 18 + H GLN 19 OK 100 100 100 100 4.4-4.6 3.0/4059=76, 635/43=62...(10) H ALA 66 + H GLN 19 OK 85 90 100 95 4.7-5.4 7141/2.9=56, 6033/44=38...(12) H SER 96 + H GLN 19 OK 56 99 60 95 4.9-5.8 6936=55, 6944/44=44...(6) Violated in 18 structures by 0.07 A. Peak 41 from nnoeabs.peaks (4.96, 8.72, 122.18 ppm; 2.64 A): 2 out of 2 assignments used, quality = 0.98: * HA VAL 18 + H GLN 19 OK 93 100 100 93 2.2-2.3 4059=66, 3.2/43=33...(14) HA VAL 95 + H GLN 19 OK 67 100 100 67 3.0-3.9 3.2/6929=18...(10) Violated in 0 structures by 0.00 A. Peak 42 from nnoeabs.peaks (1.64, 8.72, 122.18 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 18 + H GLN 19 OK 100 100 100 100 3.5-4.0 2.1/43=77, 2.1/44=64...(13) HG3 GLN 19 + H GLN 19 OK 94 97 100 96 2.9-4.6 3.0/640=58, 3.0/639=49...(7) Violated in 9 structures by 0.04 A. Peak 43 from nnoeabs.peaks (0.87, 8.72, 122.18 ppm; 3.05 A): 1 out of 5 assignments used, quality = 0.99: * QG1 VAL 18 + H GLN 19 OK 99 100 100 99 1.9-2.3 4061=64, 2.1/44=49...(19) QG1 VAL 30 - H GLN 19 far 0 60 0 - 6.1-7.2 QG2 ILE 80 - H GLN 19 far 0 68 0 - 6.5-7.4 QG2 VAL 30 - H GLN 19 far 0 76 0 - 6.7-7.7 QD1 ILE 51 - H GLN 19 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 44 from nnoeabs.peaks (0.67, 8.72, 122.18 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + H GLN 19 OK 100 100 100 100 3.8-4.0 2.1/43=81, 4.1=68...(14) Violated in 20 structures by 0.28 A. Peak 45 from nnoeabs.peaks (8.72, 8.21, 109.03 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 19 + H GLY 20 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 46 from nnoeabs.peaks (4.76, 8.21, 109.03 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.97: * HA GLN 19 + H GLY 20 OK 97 100 100 97 2.2-2.7 3.6=61, 2.9/48=35...(13) HA TYR 54 - H GLY 20 far 0 95 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 47 from nnoeabs.peaks (2.11, 8.21, 109.03 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + H GLY 20 OK 99 100 100 99 1.9-3.5 4064=69, 2.9/46=64...(11) HG3 GLU 65 + H GLY 20 OK 53 73 95 75 3.2-5.4 3.9/4764=36, 6007/46=23...(6) Violated in 0 structures by 0.00 A. Peak 48 from nnoeabs.peaks (1.76, 8.21, 109.03 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + H GLY 20 OK 100 100 100 100 3.2-4.3 2.9/46=74, 1.8/4064=72...(9) Violated in 16 structures by 0.18 A. Peak 49 from nnoeabs.peaks (1.97, 8.21, 109.03 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 19 + H GLY 20 OK 100 100 100 100 3.6-5.3 1.8/50=69, 3.0/48=69...(14) HB2 GLU 65 + H GLY 20 OK 74 100 80 92 3.7-6.4 3.0/4764=64, 3.0/47=26...(10) HB VAL 25 - H GLY 20 far 0 87 0 - 6.9-8.2 HB VAL 95 - H GLY 20 far 0 60 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 50 from nnoeabs.peaks (1.65, 8.21, 109.03 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + H GLY 20 OK 100 100 100 100 3.5-5.1 3.0/48=77, 3.0/4064=75...(11) HB VAL 18 - H GLY 20 far 5 97 5 - 6.1-6.8 Violated in 11 structures by 0.15 A. Peak 53 from nnoeabs.peaks (8.21, 8.47, 117.63 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 20 + H LEU 21 OK 100 100 100 100 2.2-2.8 1072=100, 46/4796=39...(15) H GLU 87 - H ILE 93 far 0 36 0 - 4.9-5.5 H GLY 20 - H ILE 93 far 0 51 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 54 from nnoeabs.peaks (3.74, 8.47, 117.63 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 20 + H LEU 21 OK 99 100 100 99 3.0-3.4 3.6=96, 2.9/1072=63...(7) HA2 GLY 64 + H LEU 21 OK 93 99 100 94 3.9-4.5 5980=46, 1.8/4798=44...(9) HA2 GLY 20 - H ILE 93 poor 15 51 30 - 4.8-6.6 HA VAL 30 - H LEU 21 far 0 97 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 55 from nnoeabs.peaks (4.53, 8.47, 117.63 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 20 + H LEU 21 OK 100 100 100 100 3.1-3.5 3.6=100 HA3 GLY 20 - H ILE 93 poor 10 51 20 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 56 from nnoeabs.peaks (8.47, 8.00, 104.72 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 21 + H GLY 22 OK 99 100 100 99 2.6-3.2 1073=61, 2.9/57=56...(15) H ILE 93 - H GLY 22 far 0 96 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 57 from nnoeabs.peaks (3.69, 8.00, 104.72 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 21 + H GLY 22 OK 99 100 100 99 3.5-3.6 4070=79, 2.9/56=49...(11) Violated in 20 structures by 0.29 A. Peak 58 from nnoeabs.peaks (1.16, 8.00, 104.72 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 21 + H GLY 22 OK 100 100 100 100 1.9-3.9 2.9/57=62, 3.0/60=51...(17) HB3 LEU 21 + H GLY 22 OK 99 100 100 99 2.0-4.1 2.9/57=62, 3.0/60=51...(16) Violated in 0 structures by 0.00 A. Peak 59 from nnoeabs.peaks (1.15, 8.00, 104.72 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 21 + H GLY 22 OK 100 100 100 100 1.9-3.9 2.9/57=62, 3.0/60=51...(17) * HB3 LEU 21 + H GLY 22 OK 99 100 100 99 2.0-4.1 2.9/57=62, 3.0/60=51...(16) Violated in 0 structures by 0.00 A. Peak 60 from nnoeabs.peaks (1.10, 8.00, 104.72 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 21 + H GLY 22 OK 100 100 100 100 3.9-4.1 652/56=63, 1442/57=62...(12) QG2 VAL 95 - H GLY 22 far 0 100 0 - 8.6-9.4 Violated in 20 structures by 0.19 A. Peak 61 from nnoeabs.peaks (-0.19, 8.00, 104.72 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + H GLY 22 OK 100 100 100 100 4.4-4.6 2.1/60=81, 1443/57=77...(16) Violated in 20 structures by 0.28 A. Peak 62 from nnoeabs.peaks (0.28, 8.00, 104.72 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 21 + H GLY 22 OK 100 100 100 100 3.6-4.6 2.1/60=90, 2.1/61=82...(19) QG2 VAL 68 - H GLY 22 far 0 93 0 - 8.7-9.4 QD1 ILE 16 - H GLY 22 far 0 71 0 - 9.9-11.7 Violated in 2 structures by 0.00 A. Peak 63 from nnoeabs.peaks (8.00, 8.11, 113.44 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 22 + H GLU 23 OK 100 100 100 100 4.0-4.2 1074=100, 656/64=78...(6) H LYS 63 - H GLU 23 far 0 100 0 - 6.5-7.1 Violated in 17 structures by 0.08 A. Peak 64 from nnoeabs.peaks (3.77, 8.11, 113.44 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.98: * HA2 GLY 22 + H GLU 23 OK 98 100 100 98 2.2-2.3 4076=74, 1.8/4077=59...(11) HD2 PRO 92 - H GLU 23 far 0 87 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 65 from nnoeabs.peaks (4.11, 8.11, 113.44 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 23 + H GLU 23 OK 99 99 100 100 2.7-2.8 3.0=98, 3.0/660=43...(11) * HA3 GLY 22 + H GLU 23 OK 96 100 100 96 2.9-3.1 4077=67, 1.8/64=64...(11) Violated in 0 structures by 0.00 A. Peak 66 from nnoeabs.peaks (8.11, 8.39, 116.52 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + H ASN 24 OK 100 100 100 100 2.6-2.8 1075=87, 660/4.1=47...(12) Violated in 0 structures by 0.00 A. Peak 67 from nnoeabs.peaks (4.11, 8.39, 116.52 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 23 + H ASN 24 OK 100 100 100 100 3.3-3.5 3.6=100 HA3 GLY 22 + H ASN 24 OK 92 99 100 93 2.9-3.2 4077/66=51, 1.8/4873=45...(11) Violated in 0 structures by 0.00 A. Peak 68 from nnoeabs.peaks (2.00, 8.39, 116.52 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 23 + H ASN 24 OK 100 100 100 100 3.9-4.2 4.1=100 HB VAL 25 + H ASN 24 OK 91 96 100 95 4.1-4.5 672/1076=66, 2.1/4869=36...(7) Violated in 0 structures by 0.00 A. Peak 69 from nnoeabs.peaks (2.06, 8.39, 116.52 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 23 + H ASN 24 OK 100 100 100 100 3.0-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 70 from nnoeabs.peaks (2.34, 8.39, 116.52 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 23 + H ASN 24 OK 100 100 100 100 2.4-5.0 4081=83, 1.8/71=83...(8) Violated in 3 structures by 0.01 A. Peak 71 from nnoeabs.peaks (2.25, 8.39, 116.52 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 23 + H ASN 24 OK 100 100 100 100 3.7-4.9 663/66=79, 1513/4.1=79...(7) Violated in 2 structures by 0.00 A. Peak 72 from nnoeabs.peaks (8.39, 6.84, 118.19 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H VAL 25 OK 100 100 100 100 2.3-3.1 1076=100, 2.9/73=63...(10) Violated in 0 structures by 0.00 A. Peak 73 from nnoeabs.peaks (4.95, 6.84, 118.19 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 24 + H VAL 25 OK 99 100 100 99 2.7-3.1 4083=85, 2.9/1076=46...(8) Violated in 0 structures by 0.00 A. Peak 74 from nnoeabs.peaks (2.91, 6.84, 118.19 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 24 + H VAL 25 OK 100 100 100 100 4.1-4.4 4.4=86, 3.0/73=78...(6) HB2 ASN 91 - H VAL 25 far 0 100 0 - 8.7-11.9 HB3 ASN 91 - H VAL 25 far 0 100 0 - 9.6-11.9 Violated in 11 structures by 0.06 A. Peak 75 from nnoeabs.peaks (2.72, 6.84, 118.19 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 24 + H VAL 25 OK 100 100 100 100 3.9-4.5 4.4=93, 3.0/73=80...(7) Violated in 9 structures by 0.03 A. Peak 78 from nnoeabs.peaks (6.84, 7.30, 111.48 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H THR 26 OK 100 100 100 100 4.5-4.6 3.0/79=90, 1077=85...(8) Violated in 20 structures by 0.32 A. Peak 79 from nnoeabs.peaks (4.15, 7.30, 111.48 ppm; 2.62 A): 1 out of 1 assignment used, quality = 0.96: * HA VAL 25 + H THR 26 OK 96 100 100 96 2.3-2.4 4086=81, 1536/80=30...(9) Violated in 0 structures by 0.00 A. Peak 80 from nnoeabs.peaks (1.99, 7.30, 111.48 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 25 + H THR 26 OK 100 100 100 100 3.8-3.9 4087=73, 1536/79=66...(11) HB3 GLU 28 - H THR 26 far 0 92 0 - 7.5-7.9 HG2 PRO 49 - H THR 26 far 0 97 0 - 8.9-10.6 HB2 GLU 23 - H THR 26 far 0 96 0 - 9.8-10.1 Violated in 20 structures by 0.44 A. Peak 81 from nnoeabs.peaks (0.79, 7.30, 111.48 ppm; 3.26 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 25 + H THR 26 OK 99 100 100 99 2.9-3.7 2.1/80=60, 2.1/4089=58...(11) QG2 VAL 25 + H THR 26 OK 67 68 100 98 1.8-2.0 2.1/80=60, 3.2/79=58...(12) QD1 LEU 53 + H THR 26 OK 66 76 100 87 3.6-4.5 4955/4.6=25, 5811/678=23...(13) QD1 ILE 93 - H THR 26 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 82 from nnoeabs.peaks (0.82, 7.30, 111.48 ppm; 2.86 A): 3 out of 6 assignments used, quality = 0.99: * QG2 VAL 25 + H THR 26 OK 96 100 100 96 1.8-2.0 4089=54, 2.1/80=46...(14) QG1 VAL 25 + H THR 26 OK 64 68 100 94 2.9-3.7 2.1/80=46, 3.2/79=45...(10) QG2 VAL 30 + H THR 26 OK 38 60 100 63 3.0-3.8 3.9/4917=20, 5065=16...(10) QG1 VAL 30 - H THR 26 far 0 76 0 - 5.6-6.5 QD2 LEU 62 - H THR 26 far 0 83 0 - 6.5-7.2 QD1 ILE 93 - H THR 26 far 0 57 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 83 from nnoeabs.peaks (7.30, 9.07, 122.12 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + H ILE 27 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 84 from nnoeabs.peaks (4.72, 9.07, 122.12 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.91: * HA THR 26 + H ILE 27 OK 91 100 100 91 2.3-2.4 3.6=53, 1556/4091=40...(12) HA LEU 53 - H ILE 27 far 0 89 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 85 from nnoeabs.peaks (4.68, 9.07, 122.12 ppm; 2.79 A): 1 out of 3 assignments used, quality = 0.93: * HB THR 26 + H ILE 27 OK 93 100 100 93 2.4-2.8 4091=47, 1556/3.6=38...(13) HA LEU 53 - H ILE 27 far 0 89 0 - 6.4-7.0 HA GLN 48 - H ILE 27 far 0 92 0 - 8.6-10.5 Violated in 3 structures by 0.00 A. Peak 86 from nnoeabs.peaks (1.26, 9.07, 122.12 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 26 + H ILE 27 OK 100 100 100 100 3.2-3.4 4092=97, 2.1/85=89...(8) Violated in 0 structures by 0.00 A. Peak 87 from nnoeabs.peaks (9.07, 8.80, 118.07 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + H GLU 28 OK 100 100 100 100 2.9-3.1 1079=91, 681/89=53...(10) Violated in 0 structures by 0.00 A. Peak 88 from nnoeabs.peaks (3.51, 8.80, 118.07 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + H GLU 28 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 89 from nnoeabs.peaks (1.87, 8.80, 118.07 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 27 + H GLU 28 OK 100 100 100 100 2.1-2.3 4094=72, 2.1/4095=50...(15) Violated in 0 structures by 0.00 A. Peak 90 from nnoeabs.peaks (0.93, 8.80, 118.07 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 27 + H GLU 28 OK 100 100 100 100 2.8-3.3 4095=71, 2.1/89=68...(21) QD1 ILE 27 + H GLU 28 OK 82 83 100 99 4.2-4.6 2.1/91=52, 3.2/89=50...(16) Violated in 0 structures by 0.00 A. Peak 91 from nnoeabs.peaks (1.66, 8.80, 118.07 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 27 + H GLU 28 OK 100 100 100 100 4.0-4.2 4096=72, 2.8/89=72...(13) HB ILE 40 - H GLU 28 far 0 73 0 - 9.5-10.2 HD3 LYS 35 - H GLU 28 far 0 65 0 - 9.6-10.6 Violated in 20 structures by 0.23 A. Peak 92 from nnoeabs.peaks (1.16, 8.80, 118.07 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 27 + H GLU 28 OK 100 100 100 100 4.4-4.8 1.8/91=84, 2.8/89=81...(13) HB3 LEU 21 - H GLU 28 far 0 99 0 - 9.1-11.2 HB2 LEU 21 - H GLU 28 far 0 100 0 - 9.9-11.4 Violated in 20 structures by 0.51 A. Peak 93 from nnoeabs.peaks (0.95, 8.80, 118.07 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 27 + H GLU 28 OK 99 100 100 99 4.2-4.6 2.1/91=50, 3.2/89=48...(16) QG2 ILE 27 + H GLU 28 OK 83 83 100 100 2.8-3.3 2.1/89=66, 4095=52...(20) QB ALA 66 - H GLU 28 far 0 96 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 94 from nnoeabs.peaks (8.80, 8.23, 115.72 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H SER 29 OK 100 100 100 100 2.8-3.0 1080=100, 688/96=50...(14) Violated in 0 structures by 0.00 A. Peak 95 from nnoeabs.peaks (3.98, 8.23, 115.72 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 28 + H SER 29 OK 99 100 100 100 3.5-3.6 3.6=73, 2.9/94=50...(17) HB2 SER 29 + H SER 29 OK 62 67 100 92 2.2-3.6 1.8/695=61, 4.0=51...(9) HB3 SER 89 - H SER 29 far 0 90 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 96 from nnoeabs.peaks (2.08, 8.23, 115.72 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: * HB2 GLU 28 + H SER 29 OK 99 100 100 99 2.3-2.6 1.8/97=67, 4100=55...(12) HB2 LYS 35 - H SER 29 far 0 65 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 97 from nnoeabs.peaks (1.98, 8.23, 115.72 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 28 + H SER 29 OK 99 100 100 100 3.6-3.8 1.8/96=77, 4101=62...(12) HG2 PRO 49 - H SER 29 far 0 70 0 - 6.0-7.8 HB VAL 25 - H SER 29 far 0 91 0 - 7.4-7.9 Violated in 20 structures by 0.19 A. Peak 98 from nnoeabs.peaks (2.26, 8.23, 115.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 28 + H SER 29 OK 100 100 100 100 3.8-4.4 3.0/96=74, 1.8/99=72...(10) Violated in 10 structures by 0.11 A. Peak 99 from nnoeabs.peaks (2.47, 8.23, 115.72 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + H SER 29 OK 100 100 100 100 3.8-4.6 4103=84, 1.8/98=81...(10) Violated in 13 structures by 0.18 A. Peak 100 from nnoeabs.peaks (8.23, 7.97, 124.77 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H VAL 30 OK 100 100 100 100 2.7-2.8 1081=100, 1140/1082=33...(15) Violated in 0 structures by 0.00 A. Peak 101 from nnoeabs.peaks (4.38, 7.97, 124.77 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + H VAL 30 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 102 from nnoeabs.peaks (4.01, 7.97, 124.77 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 29 + H VAL 30 OK 99 100 100 99 2.8-4.0 1.8/103=71, 4105=69...(11) HA GLU 28 + H VAL 30 OK 67 68 100 98 4.1-4.4 3.6/1081=63, 2.9/1137=51...(11) HB3 SER 89 - H VAL 30 far 0 97 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 103 from nnoeabs.peaks (4.08, 7.97, 124.77 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 29 + H VAL 30 OK 100 100 100 100 2.6-4.1 4106=84, 695/1081=67...(10) Violated in 2 structures by 0.00 A. Peak 104 from nnoeabs.peaks (7.97, 8.70, 123.11 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 30 + H ALA 31 OK 100 100 100 100 2.5-2.7 1082=100, 698/106=44...(17) H PHE 34 - H ALA 31 far 0 92 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 105 from nnoeabs.peaks (3.75, 8.70, 123.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + H ALA 31 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 106 from nnoeabs.peaks (2.19, 8.70, 123.11 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 30 + H ALA 31 OK 99 100 100 99 2.3-2.5 4108=69, 698/1082=54...(20) HB2 PRO 49 - H ALA 31 far 0 63 0 - 5.5-6.6 HB3 GLN 48 - H ALA 31 far 0 100 0 - 7.5-8.9 HB2 PHE 88 - H ALA 31 far 0 92 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 107 from nnoeabs.peaks (0.85, 8.70, 123.11 ppm; 2.95 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 30 + H ALA 31 OK 98 100 100 98 3.7-3.9 2.1/106=57, 4109=37...(23) QG1 VAL 30 + H ALA 31 OK 97 99 100 98 3.1-3.4 2.1/106=57, 2.1/4109=35...(24) QD1 ILE 51 + H ALA 31 OK 66 71 100 94 2.1-2.9 5708=42, 5088/3.0=32...(20) QG2 VAL 25 - H ALA 31 far 0 60 0 - 5.3-6.0 QG1 VAL 18 - H ALA 31 far 0 76 0 - 7.3-8.4 QG2 THR 42 - H ALA 31 far 0 63 0 - 9.3-10.5 QG2 ILE 37 - H ALA 31 far 0 100 0 - 9.6-10.3 QD2 LEU 62 - H ALA 31 far 0 98 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 108 from nnoeabs.peaks (0.84, 8.70, 123.11 ppm; 2.95 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 30 + H ALA 31 OK 98 99 100 98 3.7-3.9 2.1/106=57, 4109=36...(22) * QG1 VAL 30 + H ALA 31 OK 97 100 100 97 3.1-3.4 2.1/106=57, 2.1/4109=35...(24) QG2 ILE 40 - H ALA 31 far 0 71 0 - 5.0-5.6 QG2 VAL 25 - H ALA 31 far 0 76 0 - 5.3-6.0 QG1 VAL 18 - H ALA 31 far 0 60 0 - 7.3-8.4 QG2 ILE 37 - H ALA 31 far 0 99 0 - 9.6-10.3 QD2 LEU 62 - H ALA 31 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 0.13 A. Peak 109 from nnoeabs.peaks (8.70, 8.31, 115.33 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 31 + H ASP 32 OK 100 100 100 100 2.6-2.8 1083=88, 703/111=60...(19) H ILE 40 - H ASP 32 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 110 from nnoeabs.peaks (3.89, 8.31, 115.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 31 + H ASP 32 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 111 from nnoeabs.peaks (1.46, 8.31, 115.33 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 31 + H ASP 32 OK 99 100 100 99 2.6-3.0 4112=69, 703/109=45...(21) HB ILE 51 - H ASP 32 far 0 99 0 - 7.4-8.2 Violated in 14 structures by 0.03 A. Peak 112 from nnoeabs.peaks (8.31, 7.53, 119.11 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H TYR 33 OK 100 100 100 100 2.4-2.8 1084=100, 706/4114=50...(17) Violated in 0 structures by 0.00 A. Peak 113 from nnoeabs.peaks (4.30, 7.53, 119.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + H TYR 33 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from nnoeabs.peaks (2.75, 7.53, 119.11 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 32 + H TYR 33 OK 99 100 100 99 3.6-3.9 4114=78, 1.8/4115=65...(9) HB3 PHE 34 + H TYR 33 OK 70 90 90 86 4.4-5.0 719/116=32, 2.4/4676=30...(12) Violated in 20 structures by 0.11 A. Peak 115 from nnoeabs.peaks (2.62, 7.53, 119.11 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + H TYR 33 OK 100 100 100 100 2.3-2.9 4115=100, 1.8/4114=72...(12) Violated in 0 structures by 0.00 A. Peak 116 from nnoeabs.peaks (7.53, 7.99, 112.45 ppm; 3.05 A): 2 out of 3 assignments used, quality = 0.99: * H TYR 33 + H PHE 34 OK 99 100 100 99 2.3-2.7 711/119=46, 1085=41...(21) H GLN 36 + H PHE 34 OK 54 73 90 82 4.2-4.6 132/1086=30, 3.6/5183=22...(12) QD PHE 83 - H PHE 34 far 0 63 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 117 from nnoeabs.peaks (4.20, 7.99, 112.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 33 + H PHE 34 OK 100 100 100 100 3.4-3.5 3.6=100 HA ILE 37 - H PHE 34 far 0 71 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 118 from nnoeabs.peaks (3.09, 7.99, 112.45 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 33 + H PHE 34 OK 100 100 100 100 4.0-4.2 1.8/119=90, 4117=77...(12) HB3 TRP 82 - H PHE 34 far 0 100 0 - 8.8-9.6 Violated in 20 structures by 0.44 A. Peak 119 from nnoeabs.peaks (2.82, 7.99, 112.45 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.96: * HB3 TYR 33 + H PHE 34 OK 96 100 100 96 2.7-3.1 1.8/118=48, 2.5/123=38...(14) Violated in 11 structures by 0.04 A. Peak 123 from nnoeabs.peaks (5.84, 7.99, 112.45 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + H PHE 34 OK 100 100 100 100 3.1-4.1 4665=88, 2.5/119=83...(17) Violated in 14 structures by 0.09 A. Peak 124 from nnoeabs.peaks (7.99, 8.35, 118.82 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + H LYS 35 OK 100 100 100 100 2.2-2.4 1086=100, 719/127=41...(17) H VAL 30 - H LYS 35 far 0 92 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 125 from nnoeabs.peaks (4.33, 8.35, 118.82 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 34 + H LYS 35 OK 100 100 100 100 3.3-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 126 from nnoeabs.peaks (3.41, 8.35, 118.82 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 34 + H LYS 35 OK 100 100 100 100 4.0-4.2 4.2=100 HB2 PHE 83 - H LYS 35 far 0 93 0 - 8.9-10.0 HB2 PHE 70 - H LYS 35 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 127 from nnoeabs.peaks (2.77, 8.35, 118.82 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 34 + H LYS 35 OK 99 100 100 99 3.3-3.5 4.2=80, 719/1086=74...(9) HB2 ASP 32 - H LYS 35 far 14 90 15 - 5.4-5.8 HB3 PHE 70 - H LYS 35 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 131 from nnoeabs.peaks (7.43, 8.35, 118.82 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 34 + H LYS 35 OK 100 100 100 100 4.3-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 132 from nnoeabs.peaks (8.35, 7.50, 116.16 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 35 + H GLN 36 OK 99 100 100 99 2.5-2.7 1087=59, 726/134=52...(17) Violated in 0 structures by 0.00 A. Peak 133 from nnoeabs.peaks (4.91, 7.50, 116.16 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + H GLN 36 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 134 from nnoeabs.peaks (2.05, 7.50, 116.16 ppm; 3.05 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 35 + H GLN 36 OK 98 100 100 98 3.6-3.8 1.8/135=57, 726/132=44...(16) Violated in 20 structures by 0.61 A. Peak 135 from nnoeabs.peaks (2.16, 7.50, 116.16 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + H GLN 36 OK 100 100 100 100 4.0-4.1 1.8/134=82, 727/132=52...(15) Violated in 20 structures by 0.64 A. Peak 136 from nnoeabs.peaks (1.76, 7.50, 116.16 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 35 + H GLN 36 OK 100 100 100 100 2.0-2.3 1.8/137=70, 3.0/134=67...(13) HD2 LYS 35 + H GLN 36 OK 82 83 100 99 4.2-5.1 3.6/134=56, 3.0/137=54...(13) Violated in 0 structures by 0.00 A. Peak 137 from nnoeabs.peaks (1.27, 7.50, 116.16 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 35 + H GLN 36 OK 100 100 100 100 2.8-3.3 3.0/134=70, 4132=68...(13) HG13 ILE 39 - H GLN 36 far 0 85 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 138 from nnoeabs.peaks (1.74, 7.50, 116.16 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 35 + H GLN 36 OK 99 100 100 99 4.2-5.1 3.6/134=60, 3.0/137=58...(13) HG2 LYS 35 + H GLN 36 OK 83 83 100 100 2.0-2.3 1.8/137=75, 3.0/134=70...(13) Violated in 0 structures by 0.00 A. Peak 142 from nnoeabs.peaks (7.50, 7.81, 116.34 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + H ILE 37 OK 100 100 100 100 2.7-2.8 1088=100, 737/145=41...(13) H TYR 33 - H ILE 37 far 0 73 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 143 from nnoeabs.peaks (4.13, 7.81, 116.34 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 36 + H ILE 37 OK 100 100 100 100 3.5-3.5 3.5=100 HA ALA 78 - H ILE 37 far 0 63 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 144 from nnoeabs.peaks (2.11, 7.81, 116.34 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + H ILE 37 OK 100 100 100 100 3.5-3.9 1.8/145=84, 736/1088=71...(10) Violated in 0 structures by 0.00 A. Peak 145 from nnoeabs.peaks (2.01, 7.81, 116.34 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 36 + H ILE 37 OK 99 100 100 99 3.9-4.1 737/1088=67, 1.8/144=64...(10) Violated in 20 structures by 0.40 A. Peak 146 from nnoeabs.peaks (2.42, 7.81, 116.34 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + H ILE 37 OK 100 100 100 100 2.2-2.7 738/1088=82, 1.8/147=79...(16) HE2 LYS 86 - H ILE 37 far 0 68 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 147 from nnoeabs.peaks (2.30, 7.81, 116.34 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 36 + H ILE 37 OK 100 100 100 100 2.4-2.8 739/1088=78, 1.8/146=76...(13) HB3 LYS 86 - H ILE 37 far 0 81 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 150 from nnoeabs.peaks (7.81, 7.34, 107.24 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + H GLY 38 OK 100 100 100 100 2.7-2.7 1089=100, 745/153=34...(14) Violated in 0 structures by 0.00 A. Peak 151 from nnoeabs.peaks (4.23, 7.34, 107.24 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 37 + H GLY 38 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 33 - H GLY 38 far 0 71 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 152 from nnoeabs.peaks (1.85, 7.34, 107.24 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 37 + H GLY 38 OK 100 100 100 100 2.6-2.9 2.1/153=71, 744/1089=69...(16) HB2 PRO 74 - H GLY 38 far 0 87 0 - 8.7-9.9 HD3 LYS 77 - H GLY 38 far 0 96 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 153 from nnoeabs.peaks (0.85, 7.34, 107.24 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 37 + H GLY 38 OK 100 100 100 100 2.3-2.4 4144=64, 2.1/152=62...(18) QG2 ILE 16 - H GLY 38 far 0 85 0 - 8.1-8.9 QG1 VAL 30 - H GLY 38 far 0 99 0 - 8.4-9.0 QD1 ILE 51 - H GLY 38 far 0 76 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 154 from nnoeabs.peaks (1.36, 7.34, 107.24 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 37 + H GLY 38 OK 100 100 100 100 4.6-4.8 1932/153=84, 746/1089=83...(15) HB VAL 68 - H GLY 38 far 0 99 0 - 8.6-9.4 Violated in 20 structures by 0.12 A. Peak 155 from nnoeabs.peaks (1.18, 7.34, 107.24 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 37 + H GLY 38 OK 100 100 100 100 4.8-5.0 747/1089=85, 3.2/153=83...(16) Violated in 20 structures by 0.25 A. Peak 156 from nnoeabs.peaks (0.35, 7.34, 107.24 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 37 + H GLY 38 OK 100 100 100 100 4.4-4.5 1950/3.6=79, 1952/153=76...(15) Violated in 20 structures by 0.08 A. Peak 157 from nnoeabs.peaks (7.34, 8.12, 117.46 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 38 + H ILE 39 OK 100 100 100 100 4.3-4.3 1090=100, 3.0/158=84...(7) Violated in 0 structures by 0.00 A. Peak 158 from nnoeabs.peaks (3.92, 8.12, 117.46 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: * HA2 GLY 38 + H ILE 39 OK 99 100 100 99 2.7-2.9 4148=86, 1.8/4149=67...(11) HA ALA 31 - H ILE 39 far 0 57 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 159 from nnoeabs.peaks (4.08, 8.12, 117.46 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 39 + H ILE 39 OK 99 99 100 100 2.9-2.9 3.0=100 * HA3 GLY 38 + H ILE 39 OK 98 100 100 98 2.3-2.4 4149=76, 1.8/158=62...(11) HA LYS 41 - H ILE 39 far 0 78 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 160 from nnoeabs.peaks (8.12, 8.71, 131.84 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + H ILE 40 OK 100 100 100 100 4.5-4.6 1091=100, 3.0/161=93...(12) Violated in 15 structures by 0.01 A. Peak 161 from nnoeabs.peaks (4.09, 8.71, 131.84 ppm; 2.74 A): 1 out of 3 assignments used, quality = 0.99: * HA ILE 39 + H ILE 40 OK 99 100 100 99 2.2-2.2 4150=89, 3.2/4152=34...(13) HA LYS 41 - H ILE 40 far 0 60 0 - 5.2-5.4 HA3 GLY 38 - H ILE 40 far 0 99 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 162 from nnoeabs.peaks (1.82, 8.71, 131.84 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 39 + H ILE 40 OK 100 100 100 100 4.0-4.1 4.4=98, 2.1/4152=95...(13) Violated in 0 structures by 0.00 A. Peak 163 from nnoeabs.peaks (0.89, 8.71, 131.84 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 39 + H ILE 40 OK 100 100 100 100 2.3-2.5 4152=97, 3.2/161=53...(14) QD1 ILE 39 + H ILE 40 OK 22 65 35 95 4.6-4.8 3.0/4152=49, 4.1/161=37...(8) QD1 ILE 51 - H ILE 40 far 0 93 0 - 6.8-7.2 QG2 THR 42 - H ILE 40 far 0 97 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 165 from nnoeabs.peaks (1.28, 8.71, 131.84 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 39 + H ILE 40 OK 100 100 100 100 4.2-4.3 4154=100, 1991/161=86...(9) HG3 LYS 35 - H ILE 40 far 0 85 0 - 6.5-7.3 HG12 ILE 16 - H ILE 40 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 166 from nnoeabs.peaks (0.91, 8.71, 131.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 39 + H ILE 40 OK 99 100 100 99 4.6-4.8 1998/161=58, 3.0/4152=57...(10) QG2 ILE 39 + H ILE 40 OK 65 65 100 100 2.3-2.5 3.8=77, 3.2/161=62...(14) QG2 ILE 27 - H ILE 40 far 0 92 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 168 from nnoeabs.peaks (3.79, 8.68, 130.16 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + H LYS 41 OK 100 100 100 100 2.2-2.3 4156=94, 3.2/170=40...(13) Violated in 0 structures by 0.00 A. Peak 169 from nnoeabs.peaks (1.68, 8.68, 130.16 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 40 + H LYS 41 OK 100 100 100 100 3.9-4.1 4157=100, 2.1/170=87...(9) QB ALA 79 - H LYS 41 far 0 93 0 - 8.2-8.8 HG12 ILE 39 - H LYS 41 far 0 97 0 - 8.2-8.4 Violated in 19 structures by 0.05 A. Peak 170 from nnoeabs.peaks (0.82, 8.68, 130.16 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 40 + H LYS 41 OK 100 100 100 100 2.0-2.3 4158=95, 3.2/168=48...(24) QG2 ILE 16 - H LYS 41 far 0 93 0 - 7.8-8.8 QG1 VAL 30 - H LYS 41 far 0 71 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 171 from nnoeabs.peaks (1.64, 8.68, 130.16 ppm; 3.79 A): 4 out of 5 assignments used, quality = 1.00: * HG12 ILE 40 + H LYS 41 OK 100 100 100 100 4.7-4.8 4159=94, 1.8/4160=66...(12) HB2 MET 50 + H LYS 41 OK 96 97 100 99 3.9-4.4 5661/768=51, 5696=45...(12) HD3 LYS 41 + H LYS 41 OK 93 93 100 100 2.5-5.1 3.0/771=67, 3.8/768=54...(27) HD2 LYS 41 + H LYS 41 OK 70 93 75 100 4.0-5.7 3.0/771=67, 3.8/768=54...(24) QB ALA 79 - H LYS 41 far 0 63 0 - 8.2-8.8 Violated in 3 structures by 0.00 A. Peak 172 from nnoeabs.peaks (0.53, 8.68, 130.16 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + H LYS 41 OK 100 100 100 100 4.0-4.2 4160=100, 1.8/4159=88...(9) Violated in 0 structures by 0.00 A. Peak 174 from nnoeabs.peaks (8.68, 8.47, 118.31 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + H THR 42 OK 100 100 100 100 4.4-4.5 3.0/175=90, 4.6=82...(19) H LYS 41 - H THR 15 far 0 62 0 - 8.6-9.2 Violated in 20 structures by 0.23 A. Peak 175 from nnoeabs.peaks (4.06, 8.47, 118.31 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.97: * HA LYS 41 + H THR 42 OK 97 100 100 97 2.7-2.8 4162=61, 3.0/176=31...(17) HA ILE 39 - H THR 42 far 0 60 0 - 9.2-9.4 Violated in 20 structures by 0.05 A. Peak 176 from nnoeabs.peaks (1.47, 8.47, 118.31 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 41 + H THR 42 OK 100 100 100 100 1.9-2.0 3.0/175=68, 2078/178=59...(23) HG2 LYS 44 - H THR 42 far 0 100 0 - 6.1-9.6 QG2 THR 67 - H THR 15 far 0 49 0 - 6.8-7.4 QB ALA 31 - H THR 42 far 0 99 0 - 7.2-8.1 HG12 ILE 80 - H THR 15 far 0 49 0 - 8.4-9.1 HB2 LYS 41 - H THR 15 far 0 62 0 - 9.3-10.1 HB ILE 51 - H THR 42 far 0 96 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 177 from nnoeabs.peaks (1.20, 8.47, 118.31 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 41 + H THR 42 OK 100 100 100 100 3.4-3.5 1.8/176=87, 3.0/175=83...(21) HG13 ILE 16 - H THR 15 far 0 40 0 - 6.3-7.5 HB3 LYS 41 - H THR 15 far 0 62 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 178 from nnoeabs.peaks (1.40, 8.47, 118.31 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 41 + H THR 42 OK 100 100 100 100 2.9-4.0 1.8/179=80, 4165=74...(16) HG2 LYS 41 - H THR 15 far 0 62 0 - 7.8-9.9 HG3 LYS 45 - H THR 42 far 0 100 0 - 9.3-12.8 QB ALA 78 - H THR 15 far 0 62 0 - 9.9-10.6 Violated in 5 structures by 0.06 A. Peak 179 from nnoeabs.peaks (1.51, 8.47, 118.31 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 41 + H THR 42 OK 99 100 100 99 3.4-3.7 1.8/178=62, 2051/175=59...(15) HG3 LYS 41 - H THR 15 far 0 62 0 - 9.1-10.0 HG2 LYS 45 - H THR 42 far 0 99 0 - 9.2-12.2 Violated in 20 structures by 0.25 A. Peak 180 from nnoeabs.peaks (1.63, 8.47, 118.31 ppm; 4.12 A): 4 out of 9 assignments used, quality = 1.00: HD3 LYS 41 + H THR 42 OK 100 100 100 100 1.9-5.1 3.0/179=75, 3.0/178=70...(14) * HD2 LYS 41 + H THR 42 OK 100 100 100 100 3.3-5.6 3.0/179=75, 3.0/178=70...(13) HB2 MET 50 + H THR 42 OK 72 73 100 98 4.0-4.4 5661/176=39, 4.0/5506=39...(16) QB ALA 76 + H THR 15 OK 32 35 100 92 3.8-4.3 7134/3.6=44, 4577/4.6=34...(15) HD3 LYS 41 - H THR 15 far 0 62 0 - 6.7-10.9 HD2 LYS 41 - H THR 15 far 0 62 0 - 7.1-10.6 HB2 MET 50 - H THR 15 far 0 38 0 - 8.4-9.3 HG12 ILE 40 - H THR 42 far 0 93 0 - 8.6-8.7 QB ALA 76 - H THR 42 far 0 68 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 181 from nnoeabs.peaks (1.63, 8.47, 118.31 ppm; 4.12 A): 4 out of 9 assignments used, quality = 1.00: * HD3 LYS 41 + H THR 42 OK 100 100 100 100 1.9-5.1 3.0/179=75, 3.0/178=70...(14) HD2 LYS 41 + H THR 42 OK 100 100 100 100 3.3-5.6 3.0/179=75, 3.0/178=70...(13) HB2 MET 50 + H THR 42 OK 72 73 100 98 4.0-4.4 5661/176=39, 4.0/5506=39...(16) QB ALA 76 + H THR 15 OK 32 35 100 92 3.8-4.3 7134/3.6=44, 4577/4.6=34...(15) HD3 LYS 41 - H THR 15 far 0 62 0 - 6.7-10.9 HD2 LYS 41 - H THR 15 far 0 62 0 - 7.1-10.6 HB2 MET 50 - H THR 15 far 0 38 0 - 8.4-9.3 HG12 ILE 40 - H THR 42 far 0 93 0 - 8.6-8.7 QB ALA 76 - H THR 42 far 0 68 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 184 from nnoeabs.peaks (8.47, 8.81, 124.15 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H THR 42 + H ASN 43 OK 100 100 100 100 4.2-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 185 from nnoeabs.peaks (4.38, 8.81, 124.15 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.94: * HA THR 42 + H ASN 43 OK 94 100 100 94 2.3-2.3 3.6=48, 2145/187=38...(13) HB THR 46 - H ASN 43 far 0 96 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 186 from nnoeabs.peaks (3.73, 8.81, 124.15 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 42 + H ASN 43 OK 100 100 100 100 4.0-4.2 4172=92, 2.1/187=77...(7) HB2 SER 69 - H ASN 43 far 0 57 0 - 9.1-9.6 Violated in 20 structures by 0.45 A. Peak 187 from nnoeabs.peaks (0.88, 8.81, 124.15 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 42 + H ASN 43 OK 100 100 100 100 2.0-2.3 4173=88, 2145/185=59...(10) QD1 ILE 51 - H ASN 43 far 0 100 0 - 7.4-7.8 QG2 ILE 39 - H ASN 43 far 0 97 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 188 from nnoeabs.peaks (3.99, 8.31, 117.32 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 44 + H LYS 45 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 189 from nnoeabs.peaks (1.86, 8.31, 117.32 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: * HB2 LYS 44 + H LYS 45 OK 91 100 100 91 2.6-4.2 4.6=67, 2.9/192=54...(8) HB3 LYS 44 + H LYS 45 OK 91 100 100 91 2.6-4.4 4.6=67, 2.9/192=54...(8) Violated in 0 structures by 0.00 A. Peak 190 from nnoeabs.peaks (1.86, 8.31, 117.32 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LYS 44 + H LYS 45 OK 91 100 100 91 2.6-4.4 4.6=67, 2.9/192=54...(8) HB2 LYS 44 + H LYS 45 OK 91 100 100 91 2.6-4.2 4.6=67, 2.9/192=54...(8) Violated in 0 structures by 0.00 A. Peak 191 from nnoeabs.peaks (1.47, 8.31, 117.32 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 44 + H LYS 45 OK 100 100 100 100 2.2-5.1 4.9=100 HB2 LYS 41 - H LYS 45 far 0 100 0 - 9.1-10.3 Violated in 4 structures by 0.02 A. Peak 192 from nnoeabs.peaks (1.55, 8.31, 117.32 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.93: * HG3 LYS 44 + H LYS 45 OK 93 100 100 93 3.7-4.5 4.9=71, 2.9/189=34...(8) Violated in 12 structures by 0.03 A. Peak 193 from nnoeabs.peaks (1.68, 8.31, 117.32 ppm; 4.72 A): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 45 + H LYS 45 OK 83 83 100 100 3.4-5.9 2.9/790=78, 2.9/791=71...(21) * HD2 LYS 44 + H LYS 45 OK 82 100 85 97 1.9-6.4 3.0/192=72, 2171/3.6=36...(9) HD2 LYS 45 + H LYS 45 OK 78 78 100 100 2.4-5.5 2.9/790=78, 2.9/791=71...(21) HD3 LYS 44 + H LYS 45 OK 63 100 65 97 2.5-6.6 3.0/192=72, 2171/3.6=36...(9) Violated in 0 structures by 0.00 A. Peak 194 from nnoeabs.peaks (1.68, 8.31, 117.32 ppm; 4.72 A): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 45 + H LYS 45 OK 85 85 100 100 3.4-5.9 2.9/790=78, 2.9/791=71...(21) HD2 LYS 44 + H LYS 45 OK 82 100 85 97 1.9-6.4 3.0/192=72, 2172/3.6=36...(9) HD2 LYS 45 + H LYS 45 OK 81 81 100 100 2.4-5.5 2.9/790=78, 2.9/791=71...(21) * HD3 LYS 44 + H LYS 45 OK 63 100 65 97 2.5-6.6 3.0/192=72, 2172/3.6=36...(9) Violated in 0 structures by 0.00 A. Peak 197 from nnoeabs.peaks (8.31, 7.42, 105.38 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 45 + H THR 46 OK 100 100 100 100 2.3-2.9 1095=100, 5547/207=45...(10) Violated in 0 structures by 0.00 A. Peak 198 from nnoeabs.peaks (4.24, 7.42, 105.38 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 45 + H THR 46 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 199 from nnoeabs.peaks (1.95, 7.42, 105.38 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 45 + H THR 46 OK 94 100 100 94 2.7-4.3 4.0=56, 4.0/1095=35...(8) HB3 LYS 45 + H THR 46 OK 94 100 100 94 2.8-3.9 4.0=56, 4.0/1095=35...(8) Violated in 0 structures by 0.00 A. Peak 200 from nnoeabs.peaks (1.95, 7.42, 105.38 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 45 + H THR 46 OK 94 100 100 94 2.7-4.3 4.0=56, 4.0/1095=35...(8) * HB3 LYS 45 + H THR 46 OK 94 100 100 94 2.8-3.9 4.0=56, 4.0/1095=35...(8) Violated in 0 structures by 0.00 A. Peak 201 from nnoeabs.peaks (1.51, 7.42, 105.38 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 45 + H THR 46 OK 100 100 100 100 3.5-5.2 4186=91, 1.8/202=78...(6) Violated in 2 structures by 0.01 A. Peak 202 from nnoeabs.peaks (1.40, 7.42, 105.38 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 45 + H THR 46 OK 100 100 100 100 4.2-5.4 1.8/201=83, 2288/3.6=83...(5) Violated in 4 structures by 0.01 A. Peak 207 from nnoeabs.peaks (7.42, 8.64, 111.48 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.99: * H THR 46 + H GLY 47 OK 99 100 100 99 1.9-2.4 1096=89, 5586/1097=30...(12) Violated in 0 structures by 0.00 A. Peak 208 from nnoeabs.peaks (4.47, 8.64, 111.48 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 46 + H GLY 47 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 209 from nnoeabs.peaks (4.39, 8.64, 111.48 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 46 + H GLY 47 OK 100 100 100 100 3.1-4.1 4.4=100 HA THR 42 + H GLY 47 OK 89 96 95 98 5.5-6.1 2145/5581=72...(9) Violated in 0 structures by 0.00 A. Peak 210 from nnoeabs.peaks (1.13, 8.64, 111.48 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 46 + H GLY 47 OK 100 100 100 100 1.9-4.1 4.3=89, 799/207=76...(9) Violated in 1 structures by 0.00 A. Peak 211 from nnoeabs.peaks (8.64, 7.66, 118.77 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H GLN 48 OK 100 100 100 100 1.8-2.6 1097=100, 801/3.6=44...(14) Violated in 0 structures by 0.00 A. Peak 212 from nnoeabs.peaks (3.67, 7.66, 118.77 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 47 + H GLN 48 OK 99 100 100 99 3.3-3.4 3.6=99 HD3 PRO 49 + H GLN 48 OK 54 99 55 100 4.7-5.1 5633/3.0=63, 5600/806=49...(15) Violated in 0 structures by 0.00 A. Peak 213 from nnoeabs.peaks (4.18, 7.66, 118.77 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H GLN 48 OK 100 100 100 100 3.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 214 from nnoeabs.peaks (4.59, 8.88, 124.20 ppm; 2.87 A): 1 out of 1 assignment used, quality = 0.96: * HA PRO 49 + H MET 50 OK 96 100 100 96 2.2-2.5 4199=63, 5502/5509=27...(16) Violated in 0 structures by 0.00 A. Peak 215 from nnoeabs.peaks (2.22, 8.88, 124.20 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + H MET 50 OK 100 100 100 100 3.3-3.7 3.8=100 HB3 GLN 48 - H MET 50 far 0 71 0 - 6.1-6.7 HB VAL 30 - H MET 50 far 0 63 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 216 from nnoeabs.peaks (1.56, 8.88, 124.20 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 49 + H MET 50 OK 100 100 100 100 2.3-3.1 3.8=100 HG3 LYS 44 - H MET 50 far 0 98 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 217 from nnoeabs.peaks (2.00, 8.88, 124.20 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + H MET 50 OK 100 100 100 100 4.2-4.7 3.8/214=62, 5643/5657=54...(12) HB3 MET 50 + H MET 50 OK 71 71 100 100 3.5-3.7 4.0=94, 1.8/813=92...(18) QE MET 50 + H MET 50 OK 60 60 100 100 4.0-4.4 3.3/815=62, 3.3/2472=56...(17) HB3 GLU 28 - H MET 50 far 0 71 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 218 from nnoeabs.peaks (1.94, 8.88, 124.20 ppm; 5.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 49 + H MET 50 OK 100 100 100 100 4.9-5.4 4203=100, 3.8/214=97...(10) HB2 LYS 45 - H MET 50 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 220 from nnoeabs.peaks (3.67, 8.88, 124.20 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + H MET 50 OK 100 100 100 100 5.5-5.6 3.6/214=88, 4198=75...(10) HA2 GLY 47 - H MET 50 far 0 99 0 - 8.2-9.9 Violated in 20 structures by 0.69 A. Peak 221 from nnoeabs.peaks (8.88, 7.71, 126.17 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + H ILE 51 OK 100 100 100 100 4.1-4.2 1098=98, 3.0/222=87...(14) Violated in 19 structures by 0.06 A. Peak 222 from nnoeabs.peaks (4.43, 7.71, 126.17 ppm; 2.65 A): 1 out of 1 assignment used, quality = 0.97: * HA MET 50 + H ILE 51 OK 97 100 100 97 2.2-2.2 4204=87, 3.0/221=23...(11) Violated in 0 structures by 0.00 A. Peak 223 from nnoeabs.peaks (1.65, 7.71, 126.17 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 50 + H ILE 51 OK 100 100 100 100 4.4-4.6 3.0/222=86, 4205=79...(7) HG12 ILE 27 - H ILE 51 far 0 99 0 - 5.7-7.1 HD3 LYS 41 - H ILE 51 far 0 73 0 - 8.5-9.4 HG12 ILE 40 - H ILE 51 far 0 97 0 - 9.8-10.2 Violated in 20 structures by 0.38 A. Peak 224 from nnoeabs.peaks (2.03, 7.71, 126.17 ppm; 3.88 A): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 50 + H ILE 51 OK 100 100 100 100 3.8-3.9 3.0/222=80, 4206=77...(8) HG2 PRO 49 + H ILE 51 OK 64 71 100 90 4.6-4.8 2.3/5629=49, 1.8/5626=35...(8) QE MET 50 + H ILE 51 OK 29 100 30 96 5.1-6.4 3.3/226=47, 3.3/225=46...(6) Violated in 0 structures by 0.00 A. Peak 225 from nnoeabs.peaks (2.27, 7.71, 126.17 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + H ILE 51 OK 100 100 100 100 4.7-5.1 4207=89, 2466/222=83...(7) HG2 GLU 28 - H ILE 51 far 0 97 0 - 7.3-10.1 Violated in 20 structures by 0.65 A. Peak 226 from nnoeabs.peaks (2.38, 7.71, 126.17 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 50 + H ILE 51 OK 100 100 100 100 4.4-5.2 4208=91, 2473/222=85...(8) HG3 GLN 48 - H ILE 51 far 3 57 5 - 5.8-8.8 Violated in 20 structures by 0.16 A. Peak 227 from nnoeabs.peaks (2.03, 7.71, 126.17 ppm; 3.91 A): 3 out of 3 assignments used, quality = 1.00: HB3 MET 50 + H ILE 51 OK 100 100 100 100 3.8-3.9 3.0/222=81, 4206=79...(8) HG2 PRO 49 + H ILE 51 OK 53 60 100 88 4.6-4.8 2.3/5629=50, 1.8/5626=35...(8) * QE MET 50 + H ILE 51 OK 29 100 30 97 5.1-6.4 3.3/226=47, 3.3/225=47...(6) Violated in 0 structures by 0.00 A. Peak 228 from nnoeabs.peaks (7.71, 8.37, 124.78 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + H ASN 52 OK 100 100 100 100 4.3-4.4 1099=100, 3.0/229=92...(10) Violated in 0 structures by 0.00 A. Peak 229 from nnoeabs.peaks (4.80, 8.37, 124.78 ppm; 2.73 A): 1 out of 2 assignments used, quality = 0.92: * HA ILE 51 + H ASN 52 OK 92 100 100 92 2.2-2.3 3.6=45, 3.2/231=35...(13) HA PHE 70 - H ASN 52 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 230 from nnoeabs.peaks (1.46, 8.37, 124.78 ppm; 3.82 A): 3 out of 5 assignments used, quality = 1.00: * HB ILE 51 + H ASN 52 OK 100 100 100 100 3.7-4.1 2.1/231=85, 3.0/229=76...(15) QG2 THR 67 + H ASN 52 OK 91 100 100 91 3.2-4.9 3027/5774=37...(12) HG13 ILE 51 + H ASN 52 OK 73 73 100 99 4.0-4.9 1.8/232=71, 3.2/231=67...(11) QB ALA 31 - H ASN 52 far 0 99 0 - 7.0-7.4 HB2 LYS 41 - H ASN 52 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 231 from nnoeabs.peaks (0.72, 8.37, 124.78 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + H ASN 52 OK 100 100 100 100 1.8-2.1 4212=70, 3.2/229=51...(20) Violated in 0 structures by 0.00 A. Peak 232 from nnoeabs.peaks (1.02, 8.37, 124.78 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 51 + H ASN 52 OK 100 100 100 100 4.0-4.4 2504/231=70, 2508/229=61...(11) QD1 LEU 62 - H ASN 52 far 0 87 0 - 8.3-8.9 QG2 THR 55 - H ASN 52 far 0 95 0 - 9.0-10.3 Violated in 20 structures by 0.21 A. Peak 233 from nnoeabs.peaks (1.43, 8.37, 124.78 ppm; 3.80 A): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 51 + H ASN 52 OK 100 100 100 100 4.0-4.9 1.8/232=71, 3.2/231=66...(11) HB ILE 51 + H ASN 52 OK 73 73 100 100 3.7-4.1 2.1/231=84, 3.0/229=76...(15) QG2 THR 67 + H ASN 52 OK 73 85 100 86 3.2-4.9 3.2/5774=36, 6080/229=24...(12) Violated in 0 structures by 0.00 A. Peak 235 from nnoeabs.peaks (8.37, 8.58, 122.33 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + H LEU 53 OK 100 100 100 100 4.1-4.3 1100=100, 2.9/236=91...(9) Violated in 0 structures by 0.00 A. Peak 236 from nnoeabs.peaks (4.93, 8.58, 122.33 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.96: * HA ASN 52 + H LEU 53 OK 96 100 100 96 2.1-2.2 4216=80, 5769/833=22...(11) Violated in 0 structures by 0.00 A. Peak 237 from nnoeabs.peaks (2.59, 8.58, 122.33 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 52 + H LEU 53 OK 94 100 100 94 4.1-4.5 3.0/236=66, 4.3=47...(8) HB3 ASN 52 + H LEU 53 OK 94 100 100 94 3.5-3.7 3.0/236=66, 4.3=47...(8) Violated in 18 structures by 0.05 A. Peak 238 from nnoeabs.peaks (2.60, 8.58, 122.33 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 52 + H LEU 53 OK 94 100 100 94 3.5-3.7 3.0/236=66, 4.3=47...(8) HB2 ASN 52 + H LEU 53 OK 94 100 100 94 4.1-4.5 3.0/236=66, 4.3=47...(8) Violated in 18 structures by 0.05 A. Peak 242 from nnoeabs.peaks (4.70, 7.64, 121.87 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 53 + H TYR 54 OK 98 100 100 98 2.1-2.1 4219=89, 2551/4223=36...(8) HA THR 26 - H TYR 54 far 0 89 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 243 from nnoeabs.peaks (1.72, 7.64, 121.87 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + H TYR 54 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 244 from nnoeabs.peaks (1.39, 7.64, 121.87 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + H TYR 54 OK 100 100 100 100 3.4-3.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 246 from nnoeabs.peaks (0.61, 7.64, 121.87 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + H TYR 54 OK 100 100 100 100 3.1-3.6 4223=100, 2551/242=76...(11) Violated in 0 structures by 0.00 A. Peak 247 from nnoeabs.peaks (0.77, 7.64, 121.87 ppm; 5.64 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 53 + H TYR 54 OK 100 100 100 100 4.9-5.3 4224=100, 2.1/4223=98...(6) QG1 VAL 25 + H TYR 54 OK 65 76 100 85 4.7-5.2 4910/4223=63...(4) QD1 ILE 93 - H TYR 54 far 0 85 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 248 from nnoeabs.peaks (4.80, 8.94, 123.86 ppm; 2.80 A): 1 out of 5 assignments used, quality = 0.89: * HA THR 55 + H ASP 56 OK 89 100 100 89 2.2-2.4 3.6=48, 2642/250=36...(9) HA TYR 54 - H ALA 66 far 0 33 0 - 6.0-6.8 HA TYR 54 - H ASP 56 far 0 65 0 - 6.1-6.4 HA ILE 51 - H ALA 66 far 0 61 0 - 8.0-8.7 HA THR 55 - H ALA 66 far 0 62 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 249 from nnoeabs.peaks (3.83, 8.94, 123.86 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.99: * HB THR 55 + H ASP 56 OK 99 100 100 99 3.2-3.4 4226=90, 2.1/250=66...(6) Violated in 8 structures by 0.01 A. Peak 250 from nnoeabs.peaks (1.03, 8.94, 123.86 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.99: * QG2 THR 55 + H ASP 56 OK 99 100 100 99 1.9-3.0 4227=78, 2.1/249=64...(13) HG12 ILE 51 - H ALA 66 far 0 54 0 - 7.8-9.3 QG2 THR 55 - H ALA 66 far 0 62 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 251 from nnoeabs.peaks (4.02, 8.56, 117.38 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 57 + H GLU 58 OK 100 100 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 252 from nnoeabs.peaks (1.89, 8.56, 117.38 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 57 + H GLU 58 OK 91 100 100 91 2.4-4.4 4.4=50, 2658/3.6=28...(11) * HB2 ARG 57 + H GLU 58 OK 91 100 100 91 3.7-4.4 4.4=50, 2658/3.6=28...(11) HB2 LYS 63 - H GLU 58 far 0 95 0 - 8.3-10.2 HB2 LEU 62 - H GLU 58 far 0 100 0 - 9.9-11.8 Violated in 9 structures by 0.04 A. Peak 253 from nnoeabs.peaks (1.89, 8.56, 117.38 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.99: * HB3 ARG 57 + H GLU 58 OK 91 100 100 91 2.4-4.4 4.4=50, 2658/3.6=28...(11) HB2 ARG 57 + H GLU 58 OK 91 100 100 91 3.7-4.4 4.4=50, 2658/3.6=28...(11) HB2 LYS 63 - H GLU 58 far 0 95 0 - 8.3-10.2 HB2 LEU 62 - H GLU 58 far 0 100 0 - 9.9-11.8 Violated in 9 structures by 0.04 A. Peak 254 from nnoeabs.peaks (1.68, 8.56, 117.38 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 57 + H GLU 58 OK 96 100 100 96 2.1-4.8 4.9=52, 3.0/253=33...(13) * HG2 ARG 57 + H GLU 58 OK 96 100 100 96 2.5-4.9 4.9=52, 3.0/253=33...(12) HD3 LYS 63 - H GLU 58 far 0 100 0 - 6.0-8.6 HB3 LYS 61 - H GLU 58 far 0 73 0 - 6.6-9.1 HD3 LYS 61 - H GLU 58 far 0 100 0 - 7.2-11.0 HD2 LYS 61 - H GLU 58 far 0 100 0 - 8.1-11.4 Violated in 1 structures by 0.01 A. Peak 255 from nnoeabs.peaks (1.68, 8.56, 117.38 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 57 + H GLU 58 OK 96 100 100 96 2.1-4.8 4.9=52, 3.0/253=33...(13) HG2 ARG 57 + H GLU 58 OK 96 100 100 96 2.5-4.9 4.9=52, 3.0/253=33...(12) HD3 LYS 63 - H GLU 58 far 0 100 0 - 6.0-8.6 HB3 LYS 61 - H GLU 58 far 0 78 0 - 6.6-9.1 HD3 LYS 61 - H GLU 58 far 0 100 0 - 7.2-11.0 HD2 LYS 61 - H GLU 58 far 0 100 0 - 8.1-11.4 Violated in 1 structures by 0.01 A. Peak 258 from nnoeabs.peaks (8.56, 8.06, 106.71 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + H THR 59 OK 100 100 100 100 1.8-2.8 1102=100, 5899/859=40...(8) Violated in 0 structures by 0.00 A. Peak 259 from nnoeabs.peaks (4.26, 8.06, 106.71 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 58 + H THR 59 OK 100 100 100 100 3.4-3.6 3.6=100 HA LYS 63 - H THR 59 far 0 99 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 260 from nnoeabs.peaks (2.13, 8.06, 106.71 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.99: * HB2 GLU 58 + H THR 59 OK 98 100 100 98 2.1-3.7 4236=60, 1.8/4237=53...(7) HB3 GLU 58 + H THR 59 OK 68 71 100 97 3.5-4.2 1.8/4236=54, 4.0/1102=43...(7) Violated in 0 structures by 0.00 A. Peak 261 from nnoeabs.peaks (2.16, 8.06, 106.71 ppm; 3.36 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLU 58 + H THR 59 OK 97 100 100 97 3.5-4.2 4237=52, 1.8/4236=50...(7) HB2 GLU 58 + H THR 59 OK 67 71 100 95 2.1-3.7 1.8/4237=49, 4.0/1102=40...(7) Violated in 1 structures by 0.00 A. Peak 262 from nnoeabs.peaks (2.24, 8.06, 106.71 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 58 + H THR 59 OK 100 100 100 100 2.0-4.1 4238=77, 854/1102=73...(7) Violated in 0 structures by 0.00 A. Peak 263 from nnoeabs.peaks (2.31, 8.06, 106.71 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 58 + H THR 59 OK 100 100 100 100 2.1-4.7 4239=90, 1.8/262=85...(7) HG2 GLU 23 - H THR 59 far 0 78 0 - 9.8-13.6 Violated in 3 structures by 0.01 A. Peak 264 from nnoeabs.peaks (8.06, 8.43, 111.14 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + H GLY 60 OK 100 100 100 100 1.9-2.4 1103=97, 859/267=35...(10) Violated in 0 structures by 0.00 A. Peak 265 from nnoeabs.peaks (4.43, 8.43, 111.14 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 59 + H GLY 60 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 266 from nnoeabs.peaks (4.32, 8.43, 111.14 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 59 + H GLY 60 OK 100 100 100 100 3.7-4.2 4.4=78, 2741/3.6=69...(9) HA LYS 61 + H GLY 60 OK 55 60 100 91 4.7-5.2 2.9/1104=73, 3.0/5934=27...(7) Violated in 0 structures by 0.00 A. Peak 267 from nnoeabs.peaks (1.22, 8.43, 111.14 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 59 + H GLY 60 OK 100 100 100 100 2.2-3.8 4.2=96, 859/264=77...(13) Violated in 0 structures by 0.00 A. Peak 268 from nnoeabs.peaks (8.43, 7.76, 119.54 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 60 + H LYS 61 OK 100 100 100 100 2.1-2.7 1104=100, 5931/5941=39...(13) H GLY 90 + H ASN 91 OK 46 56 100 81 2.0-2.4 4.6=44, 4.6/6736=24...(8) H ILE 93 - H ASN 91 far 0 36 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 269 from nnoeabs.peaks (3.77, 7.76, 119.54 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 60 + H LYS 61 OK 100 100 100 100 3.0-3.5 3.6=100 HD2 PRO 92 + H ASN 91 OK 30 30 100 100 4.8-5.0 4.8=57, 6757/3.0=51...(17) HA2 GLY 20 - H ASN 91 far 0 26 0 - 7.2-8.6 HA2 GLY 22 - H ASN 91 far 0 53 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 270 from nnoeabs.peaks (4.18, 7.76, 119.54 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 60 + H LYS 61 OK 100 100 100 100 3.0-3.5 3.6=100 HA3 GLY 90 + H ASN 91 OK 44 44 100 100 3.3-3.5 3.6=100 HA VAL 25 - H ASN 91 far 0 28 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 271 from nnoeabs.peaks (7.76, 8.77, 122.41 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + H LEU 62 OK 100 100 100 100 4.5-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 272 from nnoeabs.peaks (4.35, 8.77, 122.41 ppm; 2.74 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 62 + H LEU 62 OK 95 97 100 98 2.8-2.9 3.0=80, 3.0/875=39...(11) * HA LYS 61 + H LEU 62 OK 93 100 100 93 2.2-2.6 4245=55, 3.0/4246=30...(14) HB THR 59 - H LEU 62 far 0 60 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 273 from nnoeabs.peaks (1.84, 8.77, 122.41 ppm; 2.83 A): 2 out of 3 assignments used, quality = 0.97: * HB2 LYS 61 + H LEU 62 OK 91 100 100 91 2.1-4.1 4246=45, 1.8/4247=32...(12) HG LEU 62 + H LEU 62 OK 64 65 100 97 2.8-2.9 2.1/879=43, 3.0/875=42...(13) HB3 GLU 65 - H LEU 62 far 0 93 0 - 9.8-11.4 Violated in 1 structures by 0.00 A. Peak 274 from nnoeabs.peaks (1.66, 8.77, 122.41 ppm; 3.60 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + H LEU 62 OK 99 100 100 99 2.3-4.3 1.8/4246=70, 4247=66...(12) HD3 LYS 61 + H LEU 62 OK 49 76 70 93 3.1-5.3 3.9/4246=42, 3.9/4247=37...(9) HD2 LYS 61 + H LEU 62 OK 49 76 70 93 3.7-5.9 3.9/4246=42, 3.9/4247=37...(8) HD3 LYS 63 - H LEU 62 far 4 76 5 - 5.1-8.7 Violated in 8 structures by 0.03 A. Peak 275 from nnoeabs.peaks (1.42, 8.77, 122.41 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 61 + H LEU 62 OK 98 100 100 98 2.4-5.0 3.0/4246=56, 3.0/4247=48...(12) * HG2 LYS 61 + H LEU 62 OK 98 100 100 98 3.3-5.1 3.0/4246=56, 3.0/4247=48...(12) HG3 LYS 63 - H LEU 62 far 0 95 0 - 5.7-7.7 HG2 LYS 63 - H LEU 62 far 0 95 0 - 5.7-7.7 Violated in 11 structures by 0.04 A. Peak 276 from nnoeabs.peaks (1.42, 8.77, 122.41 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 61 + H LEU 62 OK 98 100 100 98 2.4-5.0 3.0/4246=56, 3.0/4247=48...(12) HG2 LYS 61 + H LEU 62 OK 98 100 100 98 3.3-5.1 3.0/4246=56, 3.0/4247=48...(12) HG3 LYS 63 - H LEU 62 far 0 96 0 - 5.7-7.7 HG2 LYS 63 - H LEU 62 far 0 96 0 - 5.7-7.7 Violated in 11 structures by 0.04 A. Peak 277 from nnoeabs.peaks (1.68, 8.77, 122.41 ppm; 3.62 A): 3 out of 4 assignments used, quality = 0.97: HB3 LYS 61 + H LEU 62 OK 75 76 100 99 2.3-4.3 1.8/4246=71, 4.4=56...(12) HD3 LYS 61 + H LEU 62 OK 66 100 70 95 3.1-5.3 3.9/4246=43, 3.9/4247=38...(10) * HD2 LYS 61 + H LEU 62 OK 66 100 70 94 3.7-5.9 3.9/4246=43, 3.9/4247=38...(8) HD3 LYS 63 - H LEU 62 far 5 100 5 - 5.1-8.7 Violated in 6 structures by 0.02 A. Peak 278 from nnoeabs.peaks (1.68, 8.77, 122.41 ppm; 3.62 A): 3 out of 4 assignments used, quality = 0.97: HB3 LYS 61 + H LEU 62 OK 75 76 100 99 2.3-4.3 1.8/4246=71, 4.4=56...(12) * HD3 LYS 61 + H LEU 62 OK 66 100 70 95 3.1-5.3 3.9/4246=43, 3.9/4247=38...(10) HD2 LYS 61 + H LEU 62 OK 66 100 70 94 3.7-5.9 3.9/4246=43, 3.9/4247=38...(8) HD3 LYS 63 - H LEU 62 far 5 100 5 - 5.1-8.7 Violated in 6 structures by 0.02 A. Peak 281 from nnoeabs.peaks (8.77, 8.00, 118.02 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LYS 63 OK 100 100 100 100 4.6-4.6 1106=92, 3.0/282=88...(9) Violated in 20 structures by 0.30 A. Peak 282 from nnoeabs.peaks (4.36, 8.00, 118.02 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 62 + H LYS 63 OK 99 100 100 99 2.3-2.5 4254=78, 2873/286=35...(18) HA LYS 61 - H LYS 63 far 0 97 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 283 from nnoeabs.peaks (1.89, 8.00, 118.02 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 62 + H LYS 63 OK 99 100 100 99 3.7-4.2 3.0/282=63, 3.1/286=49...(12) HB2 LYS 63 + H LYS 63 OK 96 97 100 99 2.3-3.8 2896=67, 1.8/2906=63...(18) HB2 ARG 57 - H LYS 63 far 0 100 0 - 8.1-11.4 HB3 ARG 57 - H LYS 63 far 0 100 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 284 from nnoeabs.peaks (1.53, 8.00, 118.02 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 62 + H LYS 63 OK 98 100 100 98 2.3-2.9 3.0/282=54, 3.1/286=41...(14) HB3 LYS 63 + H LYS 63 OK 98 100 100 98 2.3-3.7 2906=61, 1.8/2896=49...(19) HG LEU 53 - H LYS 63 far 0 65 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 285 from nnoeabs.peaks (1.81, 8.00, 118.02 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 62 + H LYS 63 OK 100 100 100 100 4.6-4.7 2.1/286=91, 2.1/287=83...(13) HB2 LYS 61 - H LYS 63 poor 17 65 35 73 5.9-7.3 4.4/281=49, 5865/5977=21...(5) HB3 GLU 65 - H LYS 63 poor 15 95 30 54 5.2-6.9 3.7/5971=26...(4) Violated in 20 structures by 0.15 A. Peak 286 from nnoeabs.peaks (0.84, 8.00, 118.02 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + H LYS 63 OK 100 100 100 100 2.6-2.8 4258=77, 2873/282=68...(20) QG2 VAL 25 - H LYS 63 far 0 83 0 - 7.3-8.0 QG2 VAL 30 - H LYS 63 far 0 98 0 - 8.1-8.7 QG1 VAL 30 - H LYS 63 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 287 from nnoeabs.peaks (1.00, 8.00, 118.02 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + H LYS 63 OK 100 100 100 100 4.2-4.4 2.1/286=82, 2850/282=69...(13) Violated in 20 structures by 0.25 A. Peak 288 from nnoeabs.peaks (8.00, 8.33, 108.30 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 63 + H GLY 64 OK 100 100 100 100 2.0-2.3 1107=100, 3.0/289=58...(17) H GLY 22 + H GLY 64 OK 93 100 100 93 4.2-4.7 4835/3.0=58, 4847=35...(11) Violated in 0 structures by 0.00 A. Peak 289 from nnoeabs.peaks (4.27, 8.33, 108.30 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 63 + H GLY 64 OK 100 100 100 100 3.2-3.4 3.6=96, 3.0/1107=55...(17) Violated in 0 structures by 0.00 A. Peak 290 from nnoeabs.peaks (1.88, 8.33, 108.30 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 63 + H GLY 64 OK 99 100 100 99 3.2-4.5 3.0/289=67, 4261=62...(13) HB2 LEU 62 + H GLY 64 OK 96 97 100 99 3.4-4.2 5964=66, 3.1/5991=53...(12) Violated in 0 structures by 0.00 A. Peak 291 from nnoeabs.peaks (1.53, 8.33, 108.30 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + H GLY 64 OK 99 100 100 99 2.1-2.5 1.8/5964=52, 5965=48...(15) * HB3 LYS 63 + H GLY 64 OK 99 100 100 99 3.3-4.5 3.0/289=59, 4.7=50...(14) HG LEU 53 - H GLY 64 far 0 57 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 292 from nnoeabs.peaks (1.43, 8.33, 108.30 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 63 + H GLY 64 OK 100 100 100 100 4.3-5.6 4.2/289=65, 2.9/4261=64...(14) * HG2 LYS 63 + H GLY 64 OK 99 100 100 99 4.3-5.6 4.2/289=65, 2.9/4261=64...(12) HG3 LYS 61 - H GLY 64 poor 19 96 20 - 5.3-9.8 HG2 LYS 61 - H GLY 64 far 5 95 5 - 6.0-9.4 QG2 THR 67 - H GLY 64 far 0 85 0 - 8.8-9.5 Violated in 3 structures by 0.00 A. Peak 293 from nnoeabs.peaks (1.43, 8.33, 108.30 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 63 + H GLY 64 OK 100 100 100 100 4.3-5.6 4.2/289=65, 2.9/4261=64...(14) HG2 LYS 63 + H GLY 64 OK 99 100 100 99 4.3-5.6 4.2/289=65, 2.9/4261=64...(12) HG3 LYS 61 - H GLY 64 poor 19 96 20 - 5.3-9.8 HG2 LYS 61 - H GLY 64 far 5 95 5 - 6.0-9.4 QG2 THR 67 - H GLY 64 far 0 85 0 - 8.8-9.5 Violated in 3 structures by 0.00 A. Peak 298 from nnoeabs.peaks (8.33, 7.15, 115.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 64 + H GLU 65 OK 100 100 100 100 2.2-2.6 1108=100, 5991/6003=17...(12) H LYS 94 - H GLU 65 far 0 73 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 299 from nnoeabs.peaks (3.74, 7.15, 115.91 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 64 + H GLU 65 OK 100 100 100 100 3.0-3.4 3.6=100 HA2 GLY 20 - H GLU 65 far 0 99 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 300 from nnoeabs.peaks (4.24, 7.15, 115.91 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 64 + H GLU 65 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 301 from nnoeabs.peaks (7.15, 8.92, 123.68 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 65 + H ALA 66 OK 100 100 100 100 4.4-4.5 4.6=95, 3.0/302=90...(13) QD TYR 54 + H ALA 66 OK 63 63 100 100 3.4-4.7 4698/3.0=51, ~4699=46...(20) QD TYR 54 - H ASP 56 far 0 32 0 - 7.0-7.4 H GLU 65 - H ASP 56 far 0 62 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 302 from nnoeabs.peaks (5.51, 8.92, 123.68 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 65 + H ALA 66 OK 100 100 100 100 2.3-2.5 4271=99, 6005/7141=32...(19) HA GLU 65 - H ASP 56 far 0 62 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 303 from nnoeabs.peaks (1.98, 8.92, 123.68 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 65 + H ALA 66 OK 100 100 100 100 2.5-4.1 3.0/302=74, 4.4=71...(18) HG2 GLN 19 + H ALA 66 OK 46 100 50 92 3.3-7.1 4.1/7141=47, 4738/302=40...(14) HB2 GLU 23 - H ASP 56 far 0 32 0 - 7.2-8.0 HB2 GLU 65 - H ASP 56 far 0 62 0 - 7.5-10.6 HB VAL 25 - H ALA 66 far 0 90 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 304 from nnoeabs.peaks (1.82, 8.92, 123.68 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLU 65 + H ALA 66 OK 100 100 100 100 2.4-3.1 4.4=93, 3.0/302=83...(16) HG LEU 62 + H ASP 56 OK 34 54 100 62 5.3-5.7 5865/4.1=31, 3.7/5940=20...(5) HB2 LYS 61 + H ASP 56 OK 30 53 95 60 4.8-5.8 3.6/5938=20, 5865/4.1=18...(6) HB ILE 93 - H ALA 66 far 0 90 0 - 7.0-8.0 HB2 LYS 94 - H ALA 66 far 0 100 0 - 7.8-10.4 HB3 GLU 65 - H ASP 56 far 0 62 0 - 8.5-10.3 HG LEU 62 - H ALA 66 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 305 from nnoeabs.peaks (2.19, 8.92, 123.68 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 65 + H ALA 66 OK 100 100 100 100 3.7-4.8 2986/302=79, 5.0=77...(15) HG2 GLU 65 - H ASP 56 far 0 62 0 - 6.6-10.6 HB VAL 30 - H ALA 66 far 0 100 0 - 7.6-8.5 HB2 PHE 88 - H ALA 66 far 0 92 0 - 8.6-10.3 Violated in 8 structures by 0.03 A. Peak 306 from nnoeabs.peaks (2.14, 8.92, 123.68 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 65 + H ALA 66 OK 100 100 100 100 3.4-5.2 1.8/305=76, 3.9/302=74...(14) HB2 GLN 19 + H ALA 66 OK 43 73 60 97 4.6-6.4 2.9/7141=77, 4739/302=36...(12) HB2 GLU 58 - H ASP 56 far 0 61 0 - 6.5-8.9 HG3 GLU 65 - H ASP 56 far 0 62 0 - 7.0-10.9 HB3 GLU 58 - H ASP 56 far 0 44 0 - 8.0-9.3 Violated in 10 structures by 0.07 A. Peak 307 from nnoeabs.peaks (8.92, 8.43, 108.09 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 66 + H THR 67 OK 100 100 100 100 4.2-4.4 3.0/308=91, 4.6=90...(15) H VAL 18 + H THR 67 OK 89 90 100 98 4.3-5.0 4698/3.0=65...(11) H SER 96 - H THR 67 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 308 from nnoeabs.peaks (5.59, 8.43, 108.09 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 66 + H THR 67 OK 99 100 100 99 2.3-2.5 4276=85, 2.1/309=53...(18) Violated in 0 structures by 0.00 A. Peak 309 from nnoeabs.peaks (0.96, 8.43, 108.09 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 66 + H THR 67 OK 100 100 100 100 2.2-2.8 4277=91, 2.1/308=68...(21) QD1 ILE 27 - H THR 67 far 0 96 0 - 5.0-7.3 QG1 VAL 95 - H THR 67 far 0 83 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 310 from nnoeabs.peaks (8.43, 8.09, 119.93 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H THR 67 + H VAL 68 OK 100 100 100 100 4.3-4.5 4.6=95, 3.0/311=92...(12) H THR 15 - H VAL 68 far 0 63 0 - 6.3-7.5 H ASP 71 - H VAL 68 far 0 76 0 - 9.5-10.2 Violated in 1 structures by 0.00 A. Peak 311 from nnoeabs.peaks (5.75, 8.09, 119.93 ppm; 2.79 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 67 + H VAL 68 OK 99 100 100 99 2.1-2.7 4278=79, 3.0/312=35...(18) Violated in 0 structures by 0.00 A. Peak 312 from nnoeabs.peaks (4.10, 8.09, 119.93 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 67 + H VAL 68 OK 100 100 100 100 2.1-3.4 4279=90, 2.1/313=62...(12) HB THR 15 - H VAL 68 far 0 60 0 - 4.9-6.3 HB2 SER 96 - H VAL 68 far 0 99 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 313 from nnoeabs.peaks (1.45, 8.09, 119.93 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 67 + H VAL 68 OK 100 100 100 100 3.7-3.9 4280=85, 2.1/312=70...(17) HG13 ILE 51 - H VAL 68 far 8 85 10 - 4.4-6.6 HB ILE 51 - H VAL 68 far 0 100 0 - 6.8-7.3 QB ALA 31 - H VAL 68 far 0 97 0 - 7.2-8.0 HG12 ILE 80 - H VAL 68 far 0 100 0 - 7.4-9.0 HB2 LYS 41 - H VAL 68 far 0 89 0 - 9.5-10.8 Violated in 20 structures by 0.27 A. Peak 314 from nnoeabs.peaks (8.09, 7.68, 121.55 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + H SER 69 OK 100 100 100 100 3.9-4.6 4.6=98, 3.0/315=93...(10) Violated in 0 structures by 0.00 A. Peak 315 from nnoeabs.peaks (4.25, 7.68, 121.55 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.98: * HA VAL 68 + H SER 69 OK 98 100 100 98 2.1-2.3 4281=83, 3.2/318=34...(15) Violated in 0 structures by 0.00 A. Peak 316 from nnoeabs.peaks (1.35, 7.68, 121.55 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 68 + H SER 69 OK 100 100 100 100 3.6-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 317 from nnoeabs.peaks (0.29, 7.68, 121.55 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 68 + H SER 69 OK 100 100 100 100 3.9-4.1 2.1/318=81, 4283=76...(18) QD1 LEU 21 - H SER 69 far 0 93 0 - 8.0-8.7 Violated in 20 structures by 0.14 A. Peak 318 from nnoeabs.peaks (0.01, 7.68, 121.55 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + H SER 69 OK 100 100 100 100 1.9-3.0 4284=97, 3.2/315=59...(19) Violated in 0 structures by 0.00 A. Peak 319 from nnoeabs.peaks (7.68, 8.96, 122.57 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + H PHE 70 OK 100 100 100 100 4.0-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 320 from nnoeabs.peaks (5.24, 8.96, 122.57 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.95: * HA SER 69 + H PHE 70 OK 95 100 100 95 2.1-2.2 4285=71, 6204/6218=31...(13) Violated in 0 structures by 0.00 A. Peak 321 from nnoeabs.peaks (3.70, 8.96, 122.57 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 69 + H PHE 70 OK 100 100 100 100 3.8-4.3 3.0/320=76, 1.8/322=69...(12) HD2 PRO 74 - H PHE 70 far 0 97 0 - 8.6-9.6 HB THR 42 - H PHE 70 far 0 57 0 - 10.0-10.8 Violated in 11 structures by 0.03 A. Peak 322 from nnoeabs.peaks (3.63, 8.96, 122.57 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 69 + H PHE 70 OK 100 100 100 100 4.1-4.4 3.0/320=83, 1.8/321=83...(12) Violated in 18 structures by 0.07 A. Peak 323 from nnoeabs.peaks (8.96, 8.45, 119.98 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 70 + H ASP 71 OK 100 100 100 100 4.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from nnoeabs.peaks (4.82, 8.45, 119.98 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.98: * HA PHE 70 + H ASP 71 OK 98 100 100 98 2.2-2.3 3.6=56, 3.0/325=36...(15) HA ILE 51 - H ASP 71 far 0 92 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 325 from nnoeabs.peaks (3.44, 8.45, 119.98 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 70 + H ASP 71 OK 100 100 100 100 2.6-3.0 3.0/324=66, 1.8/326=64...(13) HB2 PHE 34 - H ASP 71 far 0 81 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 326 from nnoeabs.peaks (2.78, 8.45, 119.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + H ASP 71 OK 100 100 100 100 3.8-4.1 1.8/325=83, 4.3=76...(10) HB3 PHE 34 - H ASP 71 far 0 99 0 - 7.8-9.2 Violated in 16 structures by 0.07 A. Peak 330 from nnoeabs.peaks (7.05, 8.45, 119.98 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + H ASP 71 OK 100 100 100 100 3.5-4.2 4.4=81, 2.5/325=76...(16) Violated in 7 structures by 0.01 A. Peak 332 from nnoeabs.peaks (4.41, 8.48, 116.74 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 71 + H ASP 72 OK 100 100 100 100 3.5-3.5 3.6=100 HA PRO 73 + H ASP 72 OK 78 90 100 87 5.1-5.3 2.5/6278=34, ~6343=30...(10) HA PRO 74 - H ASP 72 far 0 98 0 - 7.4-7.6 HA PRO 74 - H TRP 82 far 0 42 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 333 from nnoeabs.peaks (2.59, 8.48, 116.74 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASP 71 + H ASP 72 OK 99 100 100 99 2.6-2.9 1.8/334=68, 4295=61...(13) Violated in 0 structures by 0.00 A. Peak 334 from nnoeabs.peaks (2.38, 8.48, 116.74 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 71 + H ASP 72 OK 100 100 100 100 3.8-4.0 1.8/333=78, 4296=61...(15) HG2 PRO 73 - H ASP 72 far 0 83 0 - 6.6-6.7 HB3 PRO 74 - H ASP 72 far 0 100 0 - 7.5-7.7 Violated in 20 structures by 0.17 A. Peak 335 from nnoeabs.peaks (4.40, 8.06, 114.38 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 74 + H SER 75 OK 100 100 100 100 3.5-3.6 3.5=100 HA PRO 73 + H SER 75 OK 98 99 100 99 4.1-4.6 2.5/341=68, 2.5/340=54...(13) HA ASP 71 - H SER 75 far 0 98 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 336 from nnoeabs.peaks (1.84, 8.06, 114.38 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PRO 74 + H SER 75 OK 99 100 100 99 3.0-3.4 3.9=85, 3.0/341=59...(7) HB ILE 39 - H SER 75 far 0 92 0 - 6.7-7.7 HB ILE 37 - H SER 75 far 0 87 0 - 7.8-8.3 HB ILE 16 - H SER 75 far 0 81 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 337 from nnoeabs.peaks (2.38, 8.06, 114.38 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 74 + H SER 75 OK 100 100 100 100 4.0-4.2 3.9=100 HG2 PRO 73 + H SER 75 OK 70 78 100 89 5.0-5.1 2.3/934=41, 6315/340=29...(7) HB3 ASP 71 - H SER 75 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 338 from nnoeabs.peaks (2.10, 8.06, 114.38 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 74 + H SER 75 OK 100 100 100 100 2.0-3.9 2.3/341=82, 2.3/336=78...(12) HB3 LYS 77 - H SER 75 far 0 100 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 339 from nnoeabs.peaks (1.98, 8.06, 114.38 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + H SER 75 OK 100 100 100 100 2.2-4.0 2.3/341=83, 2.3/336=80...(10) HB2 LYS 77 + H SER 75 OK 56 99 60 94 5.3-7.7 940/1173=56, 351/6347=49...(6) Violated in 0 structures by 0.00 A. Peak 340 from nnoeabs.peaks (3.69, 8.06, 114.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + H SER 75 OK 100 100 100 100 3.8-3.9 1.8/341=91, 2.3/338=71...(9) Violated in 0 structures by 0.00 A. Peak 341 from nnoeabs.peaks (3.47, 8.06, 114.38 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + H SER 75 OK 100 100 100 100 2.6-2.7 4298=57, 1.8/340=55...(14) HB2 ASN 14 - H SER 75 far 0 83 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 342 from nnoeabs.peaks (8.06, 7.44, 122.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H SER 75 + H ALA 76 OK 100 100 100 100 2.3-2.5 1116=100, 6353/2.9=39...(15) H VAL 68 - H ALA 76 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 343 from nnoeabs.peaks (4.02, 7.44, 122.42 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + H ALA 76 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 344 from nnoeabs.peaks (3.04, 7.44, 122.42 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 75 + H ALA 76 OK 100 100 100 100 3.7-4.5 1.8/345=88, 4.6=86...(8) HE2 LYS 41 - H ALA 76 far 0 95 0 - 9.7-12.8 Violated in 4 structures by 0.01 A. Peak 345 from nnoeabs.peaks (3.88, 7.44, 122.42 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.97: * HB3 SER 75 + H ALA 76 OK 97 100 100 97 2.8-3.9 1.8/344=62, 4.6=61...(10) HD3 PRO 73 - H ALA 76 far 0 100 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 346 from nnoeabs.peaks (7.44, 7.20, 116.16 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + H LYS 77 OK 100 100 100 100 2.3-2.8 1117=97, 937/348=55...(13) QD PHE 34 - H LYS 77 far 0 92 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 347 from nnoeabs.peaks (3.60, 7.20, 116.16 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + H LYS 77 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 (1.60, 7.20, 116.16 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.92: * QB ALA 76 + H LYS 77 OK 92 100 100 92 2.2-2.8 3.6=58, 937/346=47...(10) HD3 LYS 41 - H LYS 77 far 0 68 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 349 from nnoeabs.peaks (7.20, 7.87, 119.69 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + H ALA 78 OK 100 100 100 100 2.5-2.8 1118=100, 940/351=48...(20) HD22 ASN 14 - H ALA 78 far 0 98 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 350 from nnoeabs.peaks (3.79, 7.87, 119.69 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + H ALA 78 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 11 - H ALA 78 far 0 100 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 351 from nnoeabs.peaks (1.98, 7.87, 119.69 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 77 + H ALA 78 OK 99 100 100 99 2.6-3.6 4310=62, 1.8/352=57...(17) HG3 PRO 74 - H ALA 78 far 0 99 0 - 6.4-7.8 HG3 PRO 73 - H ALA 78 far 0 63 0 - 9.1-9.9 Violated in 6 structures by 0.11 A. Peak 352 from nnoeabs.peaks (2.11, 7.87, 119.69 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 77 + H ALA 78 OK 100 100 100 100 3.9-4.1 1.8/351=84, 4311=73...(18) HG2 PRO 74 - H ALA 78 far 0 100 0 - 6.4-7.8 Violated in 20 structures by 0.41 A. Peak 353 from nnoeabs.peaks (1.57, 7.87, 119.69 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + H ALA 78 OK 100 100 100 100 1.8-4.0 2.9/351=64, 2.9/352=57...(22) HG3 LYS 77 + H ALA 78 OK 100 100 100 100 1.9-4.6 2.9/351=64, 2.9/352=57...(22) Violated in 10 structures by 0.03 A. Peak 354 from nnoeabs.peaks (1.57, 7.87, 119.69 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 77 + H ALA 78 OK 100 100 100 100 1.8-4.0 2.9/351=64, 2.9/352=57...(22) * HG3 LYS 77 + H ALA 78 OK 100 100 100 100 1.9-4.6 2.9/351=64, 2.9/352=57...(22) Violated in 10 structures by 0.03 A. Peak 355 from nnoeabs.peaks (1.70, 7.87, 119.69 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 77 + H ALA 78 OK 100 100 100 100 2.1-4.0 1.8/356=61, 3.7/351=58...(14) HB ILE 80 + H ALA 78 OK 36 87 50 83 5.2-5.6 4471/3.6=42, 4.0/1191=40...(8) Violated in 1 structures by 0.00 A. Peak 356 from nnoeabs.peaks (1.87, 7.87, 119.69 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 77 + H ALA 78 OK 100 100 100 100 2.5-4.6 3267/351=79, 3.7/352=66...(18) HB ILE 37 - H ALA 78 far 0 96 0 - 6.7-7.8 HB ILE 16 - H ALA 78 far 0 98 0 - 7.6-8.4 Violated in 4 structures by 0.02 A. Peak 359 from nnoeabs.peaks (7.87, 8.12, 120.33 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + H ALA 79 OK 100 100 100 100 2.8-3.0 1119=100, 950/361=56...(17) Violated in 0 structures by 0.00 A. Peak 360 from nnoeabs.peaks (4.16, 8.12, 120.33 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 78 + H ALA 79 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLN 36 - H ALA 79 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 361 from nnoeabs.peaks (1.40, 8.12, 120.33 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 78 + H ALA 79 OK 99 100 100 99 2.3-2.6 4319=70, 950/1119=52...(18) Violated in 0 structures by 0.00 A. Peak 362 from nnoeabs.peaks (8.12, 7.57, 119.63 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + H ILE 80 OK 100 100 100 100 2.8-3.0 1120=100, 953/364=60...(20) H ASN 13 - H ILE 80 far 0 63 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 363 from nnoeabs.peaks (4.27, 7.57, 119.63 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 79 + H ILE 80 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 364 from nnoeabs.peaks (1.67, 7.57, 119.63 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 79 + H ILE 80 OK 99 100 100 99 2.5-2.9 3.7=58, 953/1120=49...(24) HD2 LYS 94 - H ILE 80 far 0 98 0 - 8.7-10.1 HD3 LYS 94 - H ILE 80 far 0 98 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 365 from nnoeabs.peaks (7.57, 7.96, 117.78 ppm; 3.09 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 80 + H ASP 81 OK 100 100 100 100 2.7-3.0 1121=93, 956/367=52...(20) QD PHE 83 + H ASP 84 OK 24 51 60 80 3.8-4.7 4612/3.6=32, 4.6=31...(12) H ILE 80 - H ASP 84 far 0 59 0 - 5.0-6.0 QD PHE 83 - H ASP 81 far 0 93 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 366 from nnoeabs.peaks (3.42, 7.96, 117.78 ppm; 3.93 A): 3 out of 6 assignments used, quality = 1.00: * HA ILE 80 + H ASP 81 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 80 + H ASP 84 OK 59 59 100 99 2.6-4.3 4322=48, 4491/4.3=42...(15) HB2 PHE 83 + H ASP 84 OK 49 52 100 95 3.0-4.5 4.3=74, 6604/6923=39...(10) HB2 PHE 83 - H ASP 81 far 0 95 0 - 7.6-8.0 HB2 PHE 34 - H ASP 84 far 0 59 0 - 8.6-11.0 HB2 PHE 34 - H ASP 81 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 367 from nnoeabs.peaks (1.72, 7.96, 117.78 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.98: * HB ILE 80 + H ASP 81 OK 98 100 100 98 2.0-2.3 4323=60, 956/1121=45...(17) HD2 LYS 77 - H ASP 81 poor 17 87 20 - 2.5-8.2 HB ILE 80 - H ASP 84 far 0 59 0 - 5.4-6.0 HD2 LYS 77 - H ASP 84 far 0 46 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 368 from nnoeabs.peaks (0.84, 7.96, 117.78 ppm; 3.26 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 80 + H ASP 81 OK 100 100 100 100 2.9-3.3 2.1/367=71, 3367/3.6=45...(17) QG2 ILE 80 + H ASP 84 OK 53 59 100 90 3.7-4.6 4324=39, 6519/4.0=32...(13) QG1 VAL 18 - H ASP 84 far 0 33 0 - 5.3-7.2 QG2 ILE 16 - H ASP 81 far 0 93 0 - 5.6-6.0 QG2 ILE 37 - H ASP 81 far 0 100 0 - 6.0-6.6 QG2 ILE 16 - H ASP 84 far 0 51 0 - 6.8-8.4 QG2 ILE 37 - H ASP 84 far 0 58 0 - 7.3-8.2 QG1 VAL 18 - H ASP 81 far 0 68 0 - 8.3-9.5 QG1 VAL 30 - H ASP 84 far 0 59 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 369 from nnoeabs.peaks (1.45, 7.96, 117.78 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 80 + H ASP 81 OK 100 100 100 100 3.6-4.2 2.9/367=77, 958/1121=71...(12) HG12 ILE 80 - H ASP 84 far 0 59 0 - 5.5-7.0 HG3 LYS 94 - H ASP 84 far 0 54 0 - 6.8-8.8 HG3 LYS 94 - H ASP 81 far 0 97 0 - 9.5-11.6 Violated in 17 structures by 0.09 A. Peak 370 from nnoeabs.peaks (0.36, 7.96, 117.78 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 80 + H ASP 81 OK 100 100 100 100 4.5-4.9 1.8/369=88, 2.9/367=88...(12) QD1 ILE 37 + H ASP 81 OK 88 90 100 97 5.1-5.9 6481/1196=45...(11) HG13 ILE 80 - H ASP 84 poor 15 59 25 - 4.9-6.9 QD1 ILE 37 - H ASP 84 far 0 48 0 - 6.2-7.0 Violated in 19 structures by 0.10 A. Peak 371 from nnoeabs.peaks (-0.18, 7.96, 117.78 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 80 + H ASP 81 OK 100 100 100 100 4.0-4.3 4327=76, 3389/367=75...(17) QD1 ILE 80 - H ASP 84 far 0 59 0 - 5.9-7.0 QD2 LEU 21 - H ASP 84 far 0 57 0 - 7.1-9.3 Violated in 19 structures by 0.09 A. Peak 372 from nnoeabs.peaks (7.96, 8.49, 117.22 ppm; 3.22 A): 2 out of 3 assignments used, quality = 0.99: * H ASP 81 + H TRP 82 OK 97 100 100 97 2.5-2.7 963/4329=40, 964/375=39...(18) H ASP 84 + H TRP 82 OK 82 100 100 82 3.4-4.6 386=25, 1211/3.6=18...(14) HD21 ASN 14 - H ASP 72 far 2 23 10 - 3.5-9.0 Violated in 0 structures by 0.00 A. Peak 373 from nnoeabs.peaks (4.31, 8.49, 117.22 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 81 + H TRP 82 OK 100 100 100 100 3.4-3.4 3.6=100 HA PHE 34 - H TRP 82 far 0 85 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 374 from nnoeabs.peaks (2.72, 8.49, 117.22 ppm; 3.39 A): 2 out of 3 assignments used, quality = 0.98: * HB2 ASP 81 + H TRP 82 OK 97 100 100 97 3.2-3.8 4329=68, 1.8/375=65...(7) HB3 ASP 72 + H ASP 72 OK 42 45 100 92 3.7-3.9 3130=63, 1.8/3126=52...(6) HB3 ASN 13 - H ASP 72 far 0 45 0 - 9.7-11.6 Violated in 2 structures by 0.00 A. Peak 375 from nnoeabs.peaks (2.63, 8.49, 117.22 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASP 81 + H TRP 82 OK 99 100 100 99 3.3-3.9 4330=89, 1.8/4329=67...(7) HB3 ASP 12 - H ASP 72 far 0 43 0 - 9.0-11.1 Violated in 3 structures by 0.04 A. Peak 377 from nnoeabs.peaks (4.36, 8.48, 111.91 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + H PHE 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 378 from nnoeabs.peaks (2.54, 8.48, 111.91 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * HB2 TRP 82 + H PHE 83 OK 99 100 100 99 3.6-3.8 1.8/379=64, 4.3=56...(15) Violated in 20 structures by 0.16 A. Peak 379 from nnoeabs.peaks (3.09, 8.48, 111.91 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 82 + H PHE 83 OK 100 100 100 100 2.5-2.8 1.8/378=82, 4.3=71...(16) HE3 LYS 77 - H PHE 83 far 0 100 0 - 8.6-12.6 HE2 LYS 77 - H PHE 83 far 0 76 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 380 from nnoeabs.peaks (5.26, 8.48, 111.91 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + H PHE 83 OK 100 100 100 100 3.8-4.4 4580/378=89, 4581/379=82...(12) Violated in 0 structures by 0.00 A. Peak 386 from nnoeabs.peaks (8.48, 7.95, 118.26 ppm; 3.16 A): 4 out of 6 assignments used, quality = 1.00: * H PHE 83 + H ASP 84 OK 95 100 100 95 2.2-2.8 1124=51, 978/389=31...(17) H TRP 82 + H ASP 84 OK 77 92 100 84 3.4-4.6 372=39, 3.6/1211=17...(14) H PHE 83 + H ASP 81 OK 54 59 100 91 4.2-4.5 1124=48, 1207/3.6=20...(17) H TRP 82 + H ASP 81 OK 47 50 100 95 2.5-2.7 372=46, 375/3402=32...(18) H ILE 93 - H ASP 84 far 0 78 0 - 7.1-8.3 H ALA 98 - H ASP 81 far 0 59 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 387 from nnoeabs.peaks (4.66, 7.95, 118.26 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 83 + H ASP 84 OK 100 100 100 100 3.1-3.6 3.6=100 HA PHE 83 - H ASP 81 far 0 59 0 - 7.0-7.2 HA PRO 92 - H ASP 84 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 388 from nnoeabs.peaks (3.43, 7.95, 118.26 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PHE 83 + H ASP 84 OK 93 100 100 93 3.0-4.5 1.8/389=55, 4.3=54...(10) HA ILE 80 + H ASP 84 OK 92 95 100 97 2.6-4.3 6500/6632=34...(15) HA ILE 80 + H ASP 81 OK 52 52 100 100 3.6-3.6 3.6=98, 3.0/1121=61...(19) HB2 PHE 83 - H ASP 81 far 0 59 0 - 7.6-8.0 HB2 PHE 34 - H ASP 84 far 0 93 0 - 8.6-11.0 HB2 PHE 34 - H ASP 81 far 0 51 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 389 from nnoeabs.peaks (3.48, 7.95, 118.26 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 83 + H ASP 84 OK 99 100 100 99 1.8-3.8 4.3=90, 6884/6632=60...(8) HB3 PHE 83 - H ASP 81 far 0 59 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 394 from nnoeabs.peaks (7.95, 8.62, 115.40 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 84 + H GLY 85 OK 100 100 100 100 3.5-4.4 1125=100, 2.9/395=89...(12) H ASP 81 - H GLY 85 far 0 100 0 - 8.3-8.7 HE21 GLN 19 - H GLY 85 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 395 from nnoeabs.peaks (4.46, 8.62, 115.40 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: * HA ASP 84 + H GLY 85 OK 99 100 100 99 2.2-2.4 4345=89, 2.9/1125=29...(13) HA LYS 86 - H GLY 85 far 0 100 0 - 4.7-5.2 HA PHE 88 - H GLY 85 far 0 73 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 396 from nnoeabs.peaks (3.19, 8.62, 115.40 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 84 + H GLY 85 OK 100 100 100 100 4.1-4.6 4.5=98, 3.0/395=88...(11) Violated in 5 structures by 0.03 A. Peak 397 from nnoeabs.peaks (2.78, 8.62, 115.40 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 84 + H GLY 85 OK 100 100 100 100 4.5-4.6 4.5=100 Violated in 2 structures by 0.00 A. Peak 398 from nnoeabs.peaks (8.62, 8.01, 120.17 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.95: * H GLY 85 + H LYS 86 OK 95 100 100 95 2.1-2.6 1126=79, 395/6622=35...(9) Violated in 0 structures by 0.00 A. Peak 399 from nnoeabs.peaks (3.88, 8.01, 120.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 85 + H LYS 86 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 400 from nnoeabs.peaks (4.26, 8.01, 120.17 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 85 + H LYS 86 OK 100 100 100 100 3.0-3.4 3.6=100 HA ALA 79 - H LYS 86 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 401 from nnoeabs.peaks (8.01, 8.19, 115.59 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H GLU 87 OK 100 100 100 100 4.4-4.5 1127=100, 3.0/402=87...(10) Violated in 20 structures by 0.18 A. Peak 402 from nnoeabs.peaks (4.46, 8.19, 115.59 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.98: * HA LYS 86 + H GLU 87 OK 98 100 100 98 2.7-2.8 4350=77, 3.0/403=43...(9) HA PHE 88 - H GLU 87 far 0 83 0 - 4.8-5.2 HA ASP 84 - H GLU 87 far 0 100 0 - 7.8-8.3 Violated in 1 structures by 0.00 A. Peak 403 from nnoeabs.peaks (2.07, 8.19, 115.59 ppm; 2.89 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 86 + H GLU 87 OK 98 100 100 98 1.7-1.8 4351=61, 1.8/404=56...(9) Violated in 0 structures by 0.00 A. Peak 404 from nnoeabs.peaks (2.28, 8.19, 115.59 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + H GLU 87 OK 100 100 100 100 2.8-3.4 1.8/403=81, 4352=71...(10) HG3 GLN 36 - H GLU 87 far 0 81 0 - 9.7-10.8 Violated in 3 structures by 0.01 A. Peak 405 from nnoeabs.peaks (1.50, 8.19, 115.59 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + H GLU 87 OK 100 100 100 100 4.1-4.3 2.8/403=78, 2.8/404=71...(9) HG13 ILE 93 + H GLU 87 OK 21 68 55 55 4.7-6.1 6810/1127=20...(6) Violated in 20 structures by 0.19 A. Peak 406 from nnoeabs.peaks (1.25, 8.19, 115.59 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + H GLU 87 OK 100 100 100 100 4.3-4.5 2.8/403=84, 2.8/404=77...(9) Violated in 20 structures by 0.34 A. Peak 408 from nnoeabs.peaks (1.42, 8.19, 115.59 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + H GLU 87 OK 100 100 100 100 2.6-4.4 3.4/403=75, 3.4/404=69...(10) HG3 LYS 94 - H GLU 87 far 0 83 0 - 9.3-12.3 Violated in 13 structures by 0.11 A. Peak 411 from nnoeabs.peaks (8.19, 9.16, 126.95 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 87 + H PHE 88 OK 100 100 100 100 4.4-4.6 1128=93, 3.0/412=90...(7) H GLY 20 - H PHE 88 far 0 83 0 - 8.2-9.6 Violated in 7 structures by 0.01 A. Peak 412 from nnoeabs.peaks (4.70, 9.16, 126.95 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.95: * HA GLU 87 + H PHE 88 OK 95 100 100 95 2.2-2.4 3.6=54, 3.0/414=35...(10) Violated in 0 structures by 0.00 A. Peak 413 from nnoeabs.peaks (1.88, 9.16, 126.95 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 87 + H PHE 88 OK 100 100 100 100 3.7-4.2 4.1=90, 1.8/414=84...(12) HB2 PRO 92 - H PHE 88 far 0 89 0 - 6.3-6.9 Violated in 10 structures by 0.04 A. Peak 414 from nnoeabs.peaks (1.56, 9.16, 126.95 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 87 + H PHE 88 OK 100 100 100 100 2.4-3.2 3.0/412=67, 4.1=67...(12) HD2 LYS 86 - H PHE 88 far 0 89 0 - 7.2-9.3 HB3 LYS 94 - H PHE 88 far 0 78 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 415 from nnoeabs.peaks (1.80, 9.16, 126.95 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 87 + H PHE 88 OK 100 100 100 100 3.7-4.4 3.0/414=68, 3.8/412=66...(13) HB ILE 93 + H PHE 88 OK 54 99 55 100 5.1-6.5 2.1/6711=83, 3.0/6710=48...(11) HB2 LYS 94 - H PHE 88 far 0 78 0 - 9.4-10.8 Violated in 5 structures by 0.02 A. Peak 416 from nnoeabs.peaks (2.20, 9.16, 126.95 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.95: HB2 PHE 88 + H PHE 88 OK 83 83 100 100 2.5-3.0 3.6=100 * HG3 GLU 87 + H PHE 88 OK 69 100 70 99 4.3-5.2 3.0/414=55, 3.8/412=53...(10) HB3 PRO 92 - H PHE 88 far 0 63 0 - 5.9-6.7 HG3 PRO 92 - H PHE 88 far 0 73 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 417 from nnoeabs.peaks (3.80, 8.43, 103.32 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 89 + H GLY 90 OK 100 100 100 100 2.6-3.1 3.6=100 HD2 PRO 92 - H GLY 90 far 0 99 0 - 6.7-7.2 HA2 GLY 22 - H GLY 90 far 0 71 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 420 from nnoeabs.peaks (8.43, 7.76, 119.06 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.99: * H GLY 90 + H ASN 91 OK 98 100 100 98 2.0-2.4 4.6=76, 4.6/6762=38...(10) H GLY 60 + H LYS 61 OK 56 56 100 100 2.1-2.7 1104=99, 5931/5876=48...(13) H ILE 93 - H ASN 91 far 0 78 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 421 from nnoeabs.peaks (3.60, 7.76, 119.06 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 90 + H ASN 91 OK 100 100 100 100 2.8-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 422 from nnoeabs.peaks (4.16, 7.76, 119.06 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 90 + H ASN 91 OK 100 100 100 100 3.3-3.5 3.6=100 HA3 GLY 60 + H LYS 61 OK 44 44 100 100 3.0-3.5 3.6=100 HA VAL 25 - H ASN 91 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 423 from nnoeabs.peaks (4.66, 8.46, 117.14 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.94: * HA PRO 92 + H ILE 93 OK 94 100 100 94 2.2-2.3 4371=74, 2.3/4373=35...(10) HA PHE 83 - H ILE 93 far 0 100 0 - 6.8-7.8 HA PRO 92 - H LEU 21 far 0 51 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 424 from nnoeabs.peaks (1.87, 8.46, 117.14 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 92 + H ILE 93 OK 100 100 100 100 2.8-3.5 4.1=100 HB2 GLU 87 + H ILE 93 OK 26 89 30 96 5.0-6.6 3.0/7206=76, 4.1/6699=41...(7) HB2 LYS 63 - H LEU 21 far 0 43 0 - 7.5-8.8 HB2 PRO 92 - H LEU 21 far 0 51 0 - 8.0-9.2 HB2 LEU 62 - H LEU 21 far 0 29 0 - 8.6-9.4 HB ILE 37 - H ASP 72 far 0 39 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 425 from nnoeabs.peaks (2.17, 8.46, 117.14 ppm; 3.83 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 92 + H ILE 93 OK 100 100 100 100 3.6-4.0 4373=88, 2.3/423=86...(9) HB2 PHE 88 + H ILE 93 OK 26 99 30 88 4.7-6.2 6833/4.0=48, 3.6/6699=40...(6) HG3 PRO 92 - H ILE 93 poor 20 100 20 - 5.2-5.6 HG3 GLU 87 - H ILE 93 poor 19 63 30 - 5.0-7.1 HB2 PHE 88 - H LEU 21 poor 17 48 35 - 4.7-6.1 HG2 GLU 65 - H LEU 21 poor 13 32 85 49 4.4-6.8 3.9/6014=31, 6697=10...(4) HB2 PRO 73 - H ASP 72 far 0 42 0 - 6.6-7.3 HB VAL 30 - H LEU 21 far 0 32 0 - 8.7-9.7 HG3 PRO 92 - H LEU 21 far 0 50 0 - 9.3-10.7 HB3 PRO 92 - H LEU 21 far 0 51 0 - 9.3-10.4 HG2 GLU 65 - H ILE 93 far 0 76 0 - 9.9-13.4 HB3 LYS 35 - H ASP 72 far 0 41 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 426 from nnoeabs.peaks (2.02, 8.46, 117.14 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 92 + H ILE 93 OK 100 100 100 100 4.6-4.9 2.3/4373=89, 3.8/423=83...(5) HG2 PRO 92 - H LEU 21 far 0 51 0 - 7.6-9.0 QE MET 50 - H ASP 72 far 0 42 0 - 7.7-8.5 HB2 GLU 23 - H LEU 21 far 0 35 0 - 9.3-9.9 Violated in 4 structures by 0.01 A. Peak 430 from nnoeabs.peaks (8.46, 8.35, 122.18 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 93 + H LYS 94 OK 100 100 100 100 4.4-4.5 3.0/431=86, 4.7=74...(11) H LEU 21 + H LYS 94 OK 93 96 100 97 4.7-5.6 3.6/6860=51, 3.6/6859=48...(10) H PHE 83 - H LYS 94 far 0 78 0 - 9.1-9.7 Violated in 3 structures by 0.00 A. Peak 431 from nnoeabs.peaks (5.15, 8.35, 122.18 ppm; 2.80 A): 1 out of 1 assignment used, quality = 0.98: * HA ILE 93 + H LYS 94 OK 98 100 100 98 2.4-2.6 4376=76, 3.0/4377=37...(15) Violated in 0 structures by 0.00 A. Peak 432 from nnoeabs.peaks (1.81, 8.35, 122.18 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 93 + H LYS 94 OK 99 100 100 99 2.0-2.5 4377=76, 3.0/431=48...(22) HB2 LYS 94 + H LYS 94 OK 90 93 100 97 3.2-3.6 3854=46, 1.8/3864=44...(23) HB3 GLU 65 - H LYS 94 far 0 90 0 - 7.0-9.1 HG2 GLU 87 - H LYS 94 far 0 99 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 433 from nnoeabs.peaks (0.72, 8.35, 122.18 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 93 + H LYS 94 OK 100 100 100 100 3.5-3.7 4378=93, 2.1/4377=73...(18) Violated in 19 structures by 0.09 A. Peak 434 from nnoeabs.peaks (1.36, 8.35, 122.18 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 93 + H LYS 94 OK 100 100 100 100 4.4-4.8 3.0/4377=93, 2.1/436=90...(12) Violated in 0 structures by 0.00 A. Peak 435 from nnoeabs.peaks (1.52, 8.35, 122.18 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 93 + H LYS 94 OK 99 100 100 99 3.3-3.8 3.0/4377=52, 3.2/433=44...(13) HB3 LYS 94 + H LYS 94 OK 90 90 100 99 2.5-2.8 1.8/3854=58, 3864=57...(22) HG2 LYS 94 - H LYS 94 poor 18 92 20 - 4.7-5.0 HG2 LYS 86 - H LYS 94 far 0 68 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 436 from nnoeabs.peaks (0.79, 8.35, 122.18 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 93 + H LYS 94 OK 100 100 100 100 3.1-4.3 3822/433=79, 3.2/4377=74...(21) QG2 VAL 25 - H LYS 94 far 0 57 0 - 8.2-9.1 QG1 VAL 25 - H LYS 94 far 0 100 0 - 8.5-9.2 Violated in 5 structures by 0.01 A. Peak 437 from nnoeabs.peaks (8.35, 9.37, 125.38 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + H VAL 95 OK 100 100 100 100 4.1-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 438 from nnoeabs.peaks (5.19, 9.37, 125.38 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 94 + H VAL 95 OK 99 100 100 99 2.1-2.3 4382=88, 3.0/4383=28...(20) HA ILE 16 - H VAL 95 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 439 from nnoeabs.peaks (1.82, 9.37, 125.38 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 94 + H VAL 95 OK 100 100 100 100 2.9-4.2 4383=86, 3.0/438=75...(14) HB ILE 93 + H VAL 95 OK 46 93 55 89 4.9-5.8 4377/1131=39...(9) HB3 GLU 65 - H VAL 95 far 0 100 0 - 9.3-11.2 HG2 GLU 87 - H VAL 95 far 0 78 0 - 9.7-12.8 Violated in 11 structures by 0.07 A. Peak 440 from nnoeabs.peaks (1.54, 9.37, 125.38 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 94 + H VAL 95 OK 100 100 100 100 4.0-4.6 3.0/438=78, 1.8/4383=72...(13) HG13 ILE 93 + H VAL 95 OK 67 90 80 93 4.3-5.5 6899/1043=49...(9) HD2 LYS 86 - H VAL 95 far 0 100 0 - 9.3-10.4 Violated in 20 structures by 0.11 A. Peak 441 from nnoeabs.peaks (1.51, 9.37, 125.38 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 94 + H VAL 95 OK 100 100 100 100 3.9-4.9 1.8/442=69, 4.0/438=63...(12) HG13 ILE 93 + H VAL 95 OK 88 92 100 95 4.3-5.5 6899/1043=57...(9) HG2 LYS 86 - H VAL 95 far 0 97 0 - 7.8-8.8 Violated in 18 structures by 0.09 A. Peak 442 from nnoeabs.peaks (1.44, 9.37, 125.38 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 94 + H VAL 95 OK 100 100 100 100 2.5-4.3 3849/438=75, 2.9/4383=67...(11) HG12 ILE 80 - H VAL 95 far 0 97 0 - 6.8-7.6 QG2 THR 67 - H VAL 95 far 0 97 0 - 9.2-10.1 HD3 LYS 86 - H VAL 95 far 0 83 0 - 9.2-10.0 Violated in 6 structures by 0.01 A. Peak 443 from nnoeabs.peaks (1.68, 9.37, 125.38 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 94 + H VAL 95 OK 100 100 100 100 1.9-3.3 2.9/442=68, 3.4/4383=66...(11) HD3 LYS 94 + H VAL 95 OK 100 100 100 100 2.0-3.9 2.9/442=68, 3.4/4383=66...(10) QB ALA 79 - H VAL 95 far 0 98 0 - 6.8-7.9 HD2 LYS 77 - H VAL 95 far 0 71 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 444 from nnoeabs.peaks (1.68, 9.37, 125.38 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 94 + H VAL 95 OK 100 100 100 100 1.9-3.3 2.9/442=68, 3.4/4383=66...(11) * HD3 LYS 94 + H VAL 95 OK 100 100 100 100 2.0-3.9 2.9/442=68, 3.4/4383=66...(10) QB ALA 79 - H VAL 95 far 0 98 0 - 6.8-7.9 HD2 LYS 77 - H VAL 95 far 0 71 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 445 from nnoeabs.peaks (2.98, 9.37, 125.38 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 94 + H VAL 95 OK 99 100 100 99 3.6-5.4 3.7/442=73, 4.9/4383=61...(8) HE3 LYS 94 + H VAL 95 OK 99 100 100 99 3.9-5.3 3.7/442=73, 4.9/4383=61...(8) Violated in 0 structures by 0.00 A. Peak 446 from nnoeabs.peaks (2.97, 9.37, 125.38 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 94 + H VAL 95 OK 99 100 100 99 3.9-5.3 3.7/442=73, 4.9/4383=61...(8) HE2 LYS 94 + H VAL 95 OK 99 100 100 99 3.6-5.4 3.7/442=73, 4.9/4383=61...(8) Violated in 0 structures by 0.00 A. Peak 447 from nnoeabs.peaks (9.37, 8.93, 119.54 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + H SER 96 OK 100 100 100 100 4.4-4.6 4.6=98, 3.0/4391=90...(7) Violated in 3 structures by 0.00 A. Peak 448 from nnoeabs.peaks (4.96, 8.93, 119.54 ppm; 2.71 A): 2 out of 2 assignments used, quality = 0.98: * HA VAL 95 + H SER 96 OK 93 100 100 93 2.3-2.4 4391=76, 3.2/451=33...(9) HA VAL 18 + H SER 96 OK 68 100 100 68 3.1-3.9 3.2/6944=20...(9) Violated in 0 structures by 0.00 A. Peak 449 from nnoeabs.peaks (1.95, 8.93, 119.54 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 95 + H SER 96 OK 100 100 100 100 3.4-3.6 4.4=100 HG2 GLN 19 - H SER 96 far 0 60 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 450 from nnoeabs.peaks (1.10, 8.93, 119.54 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 95 + H SER 96 OK 100 100 100 100 3.9-4.2 2.1/451=88, 4.2=83...(14) QG2 THR 99 - H SER 96 far 0 87 0 - 7.6-9.5 HG LEU 21 - H SER 96 far 0 100 0 - 8.2-9.2 Violated in 19 structures by 0.08 A. Peak 451 from nnoeabs.peaks (0.98, 8.93, 119.54 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: * QG1 VAL 95 + H SER 96 OK 99 100 100 99 1.9-2.2 3.2/4391=50, 2.1/450=45...(18) QB ALA 66 - H SER 96 far 0 83 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 453 from nnoeabs.peaks (4.70, 8.89, 119.91 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * HA SER 96 + H PHE 97 OK 99 100 100 99 2.3-2.7 4395=90, 3.0/454=48...(8) Violated in 0 structures by 0.00 A. Peak 454 from nnoeabs.peaks (4.11, 8.89, 119.91 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.98: * HB2 SER 96 + H PHE 97 OK 98 100 100 98 1.9-3.0 4396=76, 1.8/455=62...(9) HA THR 99 - H PHE 97 far 0 57 0 - 7.9-8.8 HB THR 15 - H PHE 97 far 0 78 0 - 8.6-9.4 HB THR 67 - H PHE 97 far 0 99 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 455 from nnoeabs.peaks (3.97, 8.89, 119.91 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 96 + H PHE 97 OK 100 100 100 100 3.1-3.5 4397=84, 1.8/454=80...(9) Violated in 1 structures by 0.00 A. Peak 456 from nnoeabs.peaks (8.89, 8.47, 124.60 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + H ALA 98 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 1 structures by 0.00 A. Peak 457 from nnoeabs.peaks (4.77, 8.47, 124.60 ppm; 2.87 A): 1 out of 1 assignment used, quality = 0.97: * HA PHE 97 + H ALA 98 OK 97 100 100 97 2.2-2.3 3.6=52, 3.0/458=34...(11) Violated in 0 structures by 0.00 A. Peak 458 from nnoeabs.peaks (3.19, 8.47, 124.60 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 97 + H ALA 98 OK 100 100 100 100 2.7-3.3 3.0/457=67, 4399=67...(13) Violated in 0 structures by 0.00 A. Peak 459 from nnoeabs.peaks (2.88, 8.47, 124.60 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 97 + H ALA 98 OK 100 100 100 100 3.9-4.3 1.8/458=86, 4400=81...(11) Violated in 15 structures by 0.07 A. Peak 463 from nnoeabs.peaks (7.34, 8.47, 124.60 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 97 + H ALA 98 OK 100 100 100 100 3.1-3.7 2.4/458=66, 3.7/457=58...(15) Violated in 0 structures by 0.00 A. Peak 464 from nnoeabs.peaks (8.47, 7.81, 119.69 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + H THR 99 OK 100 100 100 100 2.1-4.5 1135=99, 3.0/465=90...(8) H THR 15 - H THR 99 far 13 85 15 - 3.2-8.1 Violated in 17 structures by 0.13 A. Peak 465 from nnoeabs.peaks (4.37, 7.81, 119.69 ppm; 2.66 A): 1 out of 2 assignments used, quality = 0.93: * HA ALA 98 + H THR 99 OK 93 100 100 93 2.1-3.5 4404=63, 2.1/466=47...(9) HA PRO 73 - H THR 99 far 0 71 0 - 8.6-13.1 Violated in 3 structures by 0.09 A. Peak 466 from nnoeabs.peaks (1.27, 7.81, 119.69 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.98: * QB ALA 98 + H THR 99 OK 98 100 100 98 2.0-3.4 2.1/465=71, 4405=67...(9) HG12 ILE 16 - H THR 99 far 0 76 0 - 7.0-10.1 Violated in 13 structures by 0.07 A. Peak 469 from nnoeabs.peaks (2.53, 7.02, 110.91 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 13 + HD21 ASN 13 OK 100 100 100 100 2.4-4.0 3.5=100 HB3 ASN 14 - HD21 ASN 13 far 0 99 0 - 6.4-9.7 Violated in 4 structures by 0.03 A. Peak 470 from nnoeabs.peaks (2.71, 7.02, 110.91 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 13 + HD21 ASN 13 OK 100 100 100 100 2.5-4.1 3.5=100 HB3 PHE 17 - HD21 ASN 13 far 0 100 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 471 from nnoeabs.peaks (7.02, 7.02, 110.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 13 + HD21 ASN 13 OK 100 100 - 100 Peak 472 from nnoeabs.peaks (7.27, 7.02, 110.91 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 13 + HD21 ASN 13 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 474 from nnoeabs.peaks (4.62, 7.27, 110.91 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 13 + HD22 ASN 13 OK 100 100 100 100 2.2-4.6 4.3=100 HA ASP 12 - HD22 ASN 13 lone 4 93 25 16 5.2-7.6 1247/3.5=8, 1241/3.5=7 Violated in 0 structures by 0.00 A. Peak 475 from nnoeabs.peaks (2.53, 7.27, 110.91 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 13 + HD22 ASN 13 OK 100 100 100 100 2.3-3.6 3.5=100 HB3 ASN 14 - HD22 ASN 13 far 0 99 0 - 6.9-9.9 Violated in 1 structures by 0.00 A. Peak 476 from nnoeabs.peaks (2.71, 7.27, 110.91 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 13 + HD22 ASN 13 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 PHE 17 - HD22 ASN 13 far 0 100 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 477 from nnoeabs.peaks (7.02, 7.27, 110.91 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 13 + HD22 ASN 13 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 478 from nnoeabs.peaks (7.27, 7.27, 110.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 13 + HD22 ASN 13 OK 100 100 - 100 Peak 481 from nnoeabs.peaks (3.49, 7.93, 112.95 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 14 + HD21 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 HD3 PRO 74 - HD21 ASN 14 poor 18 83 30 73 4.3-10.2 ~4536=28, ~6306=28...(6) Violated in 0 structures by 0.00 A. Peak 482 from nnoeabs.peaks (2.52, 7.93, 112.95 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + HD21 ASN 14 OK 100 100 100 100 2.1-4.0 3.5=100 HB2 ASN 13 - HD21 ASN 14 far 15 99 15 - 5.8-9.3 Violated in 0 structures by 0.00 A. Peak 483 from nnoeabs.peaks (7.93, 7.93, 112.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 14 + HD21 ASN 14 OK 100 100 - 100 Peak 484 from nnoeabs.peaks (7.21, 7.93, 112.95 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 14 + HD21 ASN 14 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 77 - HD21 ASN 14 far 0 98 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 487 from nnoeabs.peaks (3.49, 7.21, 112.95 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 14 + HD22 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 HD3 PRO 74 + HD22 ASN 14 OK 20 83 35 69 4.1-9.6 ~4536=26, ~6306=25...(6) Violated in 0 structures by 0.00 A. Peak 488 from nnoeabs.peaks (2.52, 7.21, 112.95 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + HD22 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 HB2 ASN 13 - HD22 ASN 14 far 10 99 10 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 489 from nnoeabs.peaks (7.93, 7.21, 112.95 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 14 + HD22 ASN 14 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 490 from nnoeabs.peaks (7.21, 7.21, 112.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 14 + HD22 ASN 14 OK 100 100 - 100 Peak 492 from nnoeabs.peaks (4.95, 7.00, 113.38 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 24 + HD21 ASN 24 OK 100 100 100 100 2.0-4.3 4.4=100 HA VAL 18 - HE22 GLN 19 poor 16 78 20 - 3.2-8.3 HA VAL 95 - HE22 GLN 19 poor 15 74 20 - 4.5-9.6 Violated in 0 structures by 0.00 A. Peak 493 from nnoeabs.peaks (2.91, 7.00, 113.38 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 24 + HD21 ASN 24 OK 100 100 100 100 3.4-3.6 3.5=100 HB2 ASN 91 - HE22 GLN 19 far 0 86 0 - 8.3-14.2 HB3 PHE 97 - HE22 GLN 19 far 0 50 0 - 9.3-16.2 HB3 ASN 91 - HE22 GLN 19 far 0 86 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 494 from nnoeabs.peaks (2.72, 7.00, 113.38 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 24 + HD21 ASN 24 OK 100 100 100 100 2.2-3.8 3.5=100 HB3 PHE 17 - HE22 GLN 19 poor 16 78 20 - 4.5-11.2 Violated in 0 structures by 0.00 A. Peak 495 from nnoeabs.peaks (7.00, 7.00, 113.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD21 ASN 24 + HD21 ASN 24 OK 100 100 - 100 HE22 GLN 19 + HE22 GLN 19 OK 75 75 - 100 HE22 GLN 48 + HE22 GLN 48 OK 50 50 - 100 Peak 496 from nnoeabs.peaks (7.63, 7.00, 113.38 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 24 + HD21 ASN 24 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 48 - HE22 GLN 48 far 2 34 5 - 2.2-6.0 HD21 ASN 43 - HE22 GLN 48 far 0 44 0 - 6.9-12.6 H TYR 54 - HE22 GLN 19 far 0 78 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 498 from nnoeabs.peaks (4.95, 7.63, 113.38 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.3-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 499 from nnoeabs.peaks (2.91, 7.63, 113.38 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 24 + HD22 ASN 24 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 500 from nnoeabs.peaks (2.72, 7.63, 113.38 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 24 + HD22 ASN 24 OK 100 100 100 100 2.9-3.7 3.5=100 Violated in 9 structures by 0.01 A. Peak 501 from nnoeabs.peaks (7.00, 7.63, 113.38 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 24 + HD22 ASN 24 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 48 - HD21 ASN 43 far 0 28 0 - 6.9-12.6 HD21 ASN 52 - HD21 ASN 43 far 0 33 0 - 8.8-13.0 HZ PHE 88 - HD22 ASN 24 far 0 92 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 502 from nnoeabs.peaks (7.63, 7.63, 113.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 24 + HD22 ASN 24 OK 100 100 - 100 HD21 ASN 43 + HD21 ASN 43 OK 25 25 - 100 Peak 505 from nnoeabs.peaks (3.27, 7.65, 113.88 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 43 + HD21 ASN 43 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 506 from nnoeabs.peaks (2.55, 7.65, 113.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 43 + HD21 ASN 43 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 507 from nnoeabs.peaks (7.65, 7.65, 113.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 43 + HD21 ASN 43 OK 100 100 - 100 HD22 ASN 24 + HD22 ASN 24 OK 25 25 - 100 Peak 508 from nnoeabs.peaks (7.20, 7.65, 113.88 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 43 + HD21 ASN 43 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from nnoeabs.peaks (3.27, 7.20, 113.88 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 43 + HD22 ASN 43 OK 100 100 100 100 2.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 512 from nnoeabs.peaks (2.55, 7.20, 113.88 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 43 + HD22 ASN 43 OK 100 100 100 100 2.5-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 513 from nnoeabs.peaks (7.65, 7.20, 113.88 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 43 + HD22 ASN 43 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 48 - HD22 ASN 43 far 0 99 0 - 5.5-7.3 Violated in 0 structures by 0.00 A. Peak 514 from nnoeabs.peaks (7.20, 7.20, 113.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 43 + HD22 ASN 43 OK 100 100 - 100 Peak 515 from nnoeabs.peaks (8.37, 6.99, 111.48 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: * H ASN 52 + HD21 ASN 52 OK 99 100 100 99 2.2-4.9 5.5=88, 521/1.7=79...(6) H ASN 14 - HD21 ASN 52 far 0 71 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 516 from nnoeabs.peaks (4.93, 6.99, 111.48 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 52 + HD21 ASN 52 OK 100 100 100 100 2.3-4.8 4.3=100 Violated in 3 structures by 0.00 A. Peak 517 from nnoeabs.peaks (2.59, 6.99, 111.48 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 52 + HD21 ASN 52 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 ASN 52 + HD21 ASN 52 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 518 from nnoeabs.peaks (2.60, 6.99, 111.48 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 52 + HD21 ASN 52 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 ASN 52 + HD21 ASN 52 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 519 from nnoeabs.peaks (6.99, 6.99, 111.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 52 + HD21 ASN 52 OK 100 100 - 100 Peak 520 from nnoeabs.peaks (6.63, 6.99, 111.48 ppm; 2.59 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 52 + HD21 ASN 52 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 521 from nnoeabs.peaks (8.37, 6.63, 111.48 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + HD22 ASN 52 OK 100 100 100 100 3.4-5.1 5.5=95, 515/1.7=85...(4) Violated in 0 structures by 0.00 A. Peak 522 from nnoeabs.peaks (4.93, 6.63, 111.48 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 52 + HD22 ASN 52 OK 100 100 100 100 3.8-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 523 from nnoeabs.peaks (2.59, 6.63, 111.48 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 52 + HD22 ASN 52 OK 100 100 100 100 2.1-4.1 3.5=100 HB3 ASN 52 + HD22 ASN 52 OK 100 100 100 100 2.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 524 from nnoeabs.peaks (2.60, 6.63, 111.48 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 52 + HD22 ASN 52 OK 100 100 100 100 2.7-4.1 3.5=100 HB2 ASN 52 + HD22 ASN 52 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 525 from nnoeabs.peaks (6.99, 6.63, 111.48 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 52 + HD22 ASN 52 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 17 - HD22 ASN 52 far 0 63 0 - 6.5-11.2 QE PHE 70 - HD22 ASN 52 far 0 87 0 - 9.1-12.3 HE22 GLN 19 - HD22 ASN 52 far 0 76 0 - 9.6-17.4 Violated in 0 structures by 0.00 A. Peak 526 from nnoeabs.peaks (6.63, 6.63, 111.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 52 + HD22 ASN 52 OK 100 100 - 100 Peak 527 from nnoeabs.peaks (7.76, 7.36, 114.75 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + HD21 ASN 91 OK 100 100 100 100 2.5-4.3 1021=100, 1022/1.7=72...(8) Violated in 0 structures by 0.00 A. Peak 528 from nnoeabs.peaks (5.33, 7.36, 114.75 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 91 + HD21 ASN 91 OK 100 100 100 100 4.0-4.9 4.6=100 Violated in 1 structures by 0.01 A. Peak 529 from nnoeabs.peaks (2.91, 7.36, 114.75 ppm; 3.08 A): 2 out of 3 assignments used, quality = 0.99: HB3 ASN 91 + HD21 ASN 91 OK 90 100 100 90 2.1-3.9 3.5=68, 535/1.7=31...(7) * HB2 ASN 91 + HD21 ASN 91 OK 90 100 100 90 2.1-3.5 3.5=68, 535/1.7=31...(6) HB2 ASN 24 - HD21 ASN 91 far 0 100 0 - 7.3-9.9 Violated in 1 structures by 0.01 A. Peak 530 from nnoeabs.peaks (2.91, 7.36, 114.75 ppm; 3.08 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ASN 91 + HD21 ASN 91 OK 90 100 100 90 2.1-3.9 3.5=68, 536/1.7=31...(7) HB2 ASN 91 + HD21 ASN 91 OK 90 100 100 90 2.1-3.5 3.5=68, 536/1.7=31...(6) HB2 ASN 24 - HD21 ASN 91 far 0 100 0 - 7.3-9.9 Violated in 1 structures by 0.01 A. Peak 531 from nnoeabs.peaks (7.36, 7.36, 114.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 91 + HD21 ASN 91 OK 100 100 - 100 Peak 532 from nnoeabs.peaks (7.03, 7.36, 114.75 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 91 + HD21 ASN 91 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 19 - HD21 ASN 91 far 0 76 0 - 7.4-13.3 Violated in 0 structures by 0.00 A. Peak 533 from nnoeabs.peaks (7.76, 7.03, 114.75 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + HD22 ASN 91 OK 100 100 100 100 3.6-4.6 1022=100, 1021/1.7=90...(8) Violated in 0 structures by 0.00 A. Peak 534 from nnoeabs.peaks (5.33, 7.03, 114.75 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 91 + HD22 ASN 91 OK 100 100 100 100 4.5-5.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 535 from nnoeabs.peaks (2.91, 7.03, 114.75 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 91 + HD22 ASN 91 OK 97 100 100 97 2.1-4.1 3.5=86, 529/1.7=39...(6) HB3 ASN 91 + HD22 ASN 91 OK 97 100 100 97 3.3-4.1 3.5=86, 529/1.7=39...(6) HB2 ASN 24 - HD22 ASN 91 far 0 100 0 - 6.7-9.8 Violated in 4 structures by 0.00 A. Peak 536 from nnoeabs.peaks (2.91, 7.03, 114.75 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 91 + HD22 ASN 91 OK 97 100 100 97 2.1-4.1 3.5=86, 530/1.7=39...(6) * HB3 ASN 91 + HD22 ASN 91 OK 97 100 100 97 3.3-4.1 3.5=86, 530/1.7=39...(6) HB2 ASN 24 - HD22 ASN 91 far 0 100 0 - 6.7-9.8 Violated in 4 structures by 0.00 A. Peak 537 from nnoeabs.peaks (7.36, 7.03, 114.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 91 + HD22 ASN 91 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 538 from nnoeabs.peaks (7.03, 7.03, 114.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 91 + HD22 ASN 91 OK 100 100 - 100 Peak 540 from nnoeabs.peaks (4.76, 7.95, 113.52 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.99: * HA GLN 19 + HE21 GLN 19 OK 99 100 100 99 2.3-4.9 548/1.7=88, 2.9/542=66...(7) HA PHE 97 - HE21 GLN 19 far 0 98 0 - 6.8-15.5 HA TYR 54 - HE21 GLN 19 far 0 95 0 - 7.9-11.7 Violated in 13 structures by 0.15 A. Peak 541 from nnoeabs.peaks (2.11, 7.95, 113.52 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HE21 GLN 19 OK 99 100 100 99 1.9-5.2 4.6=78, 1.8/542=72...(7) HG3 GLU 65 + HE21 GLN 19 OK 62 73 100 85 2.8-5.4 6018/3.5=32, 549/1.7=28...(9) Violated in 4 structures by 0.03 A. Peak 542 from nnoeabs.peaks (1.76, 7.95, 113.52 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 3.4-4.7 4.6=90, 2.9/540=62...(7) Violated in 8 structures by 0.08 A. Peak 543 from nnoeabs.peaks (1.97, 7.95, 113.52 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.8-3.8 3.5=100 HB2 GLU 65 + HE21 GLN 19 OK 24 100 35 68 2.8-7.6 551/1.7=20, 3.0/541=17...(9) HB VAL 95 - HE21 GLN 19 far 0 60 0 - 6.4-12.2 HB VAL 25 - HE21 GLN 19 far 0 87 0 - 7.7-12.4 Violated in 7 structures by 0.02 A. Peak 544 from nnoeabs.peaks (1.65, 7.95, 113.52 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.2-4.1 3.5=100 HB VAL 18 - HE21 GLN 19 far 15 97 15 - 5.3-9.4 QB ALA 79 - HE21 GLN 19 far 0 81 0 - 8.7-14.2 Violated in 14 structures by 0.10 A. Peak 545 from nnoeabs.peaks (7.95, 7.95, 113.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 19 + HE21 GLN 19 OK 100 100 - 100 Peak 546 from nnoeabs.peaks (7.01, 7.95, 113.52 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HE22 GLN 19 + HE21 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 17 - HE21 GLN 19 far 5 100 5 - 3.7-6.8 HZ PHE 17 - HE21 GLN 19 far 0 71 0 - 3.9-6.6 HD22 ASN 91 - HE21 GLN 19 far 0 76 0 - 7.1-16.0 HD21 ASN 13 - HE21 GLN 19 far 0 97 0 - 9.2-19.3 Violated in 0 structures by 0.00 A. Peak 548 from nnoeabs.peaks (4.76, 7.01, 113.52 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.95: * HA GLN 19 + HE22 GLN 19 OK 95 100 100 95 2.7-4.4 540/1.7=65, 5.6=40...(9) HA PHE 97 - HE22 GLN 19 far 0 98 0 - 8.2-15.3 HA TYR 54 - HE22 GLN 19 far 0 95 0 - 8.7-10.6 Violated in 6 structures by 0.05 A. Peak 549 from nnoeabs.peaks (2.11, 7.01, 113.52 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 1.9-4.4 4.6=95, 2.9/548=72...(9) HG3 GLU 65 + HE22 GLN 19 OK 66 73 100 90 2.9-4.8 6018/3.5=36, 541/1.7=33...(10) Violated in 0 structures by 0.00 A. Peak 550 from nnoeabs.peaks (1.76, 7.01, 113.52 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 2.8-5.1 4.6=100 Violated in 6 structures by 0.05 A. Peak 551 from nnoeabs.peaks (1.97, 7.01, 113.52 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 HB2 GLU 65 + HE22 GLN 19 OK 45 100 60 75 2.2-5.9 3.0/549=19, 1.8/6010=16...(11) HB VAL 25 - HD21 ASN 24 far 0 68 0 - 6.4-9.0 HB VAL 95 - HE22 GLN 19 far 0 60 0 - 7.5-12.1 HB VAL 25 - HE22 GLN 19 far 0 87 0 - 7.9-11.5 Violated in 2 structures by 0.00 A. Peak 552 from nnoeabs.peaks (1.65, 7.01, 113.52 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 3.3-4.1 3.5=100 HB VAL 18 - HE22 GLN 19 poor 19 97 20 - 4.6-9.0 HB3 LYS 61 - HD21 ASN 24 far 0 79 0 - 5.9-13.7 QB ALA 79 - HE22 GLN 19 far 0 81 0 - 9.3-14.1 HG12 ILE 27 - HD21 ASN 24 far 0 79 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 553 from nnoeabs.peaks (7.95, 7.01, 113.52 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HE22 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 H VAL 30 - HD21 ASN 24 far 0 60 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 554 from nnoeabs.peaks (7.01, 7.01, 113.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 19 + HE22 GLN 19 OK 100 100 - 100 HD21 ASN 24 + HD21 ASN 24 OK 75 75 - 100 Peak 557 from nnoeabs.peaks (2.11, 6.78, 111.84 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + HE21 GLN 36 OK 100 100 100 100 4.2-4.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 558 from nnoeabs.peaks (2.01, 6.78, 111.84 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 36 + HE21 GLN 36 OK 100 100 100 100 3.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 559 from nnoeabs.peaks (2.42, 6.78, 111.84 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + HE21 GLN 36 OK 100 100 100 100 3.5-4.1 3.5=100 HE2 LYS 86 - HE21 GLN 36 far 7 68 10 - 5.1-9.0 Violated in 11 structures by 0.05 A. Peak 560 from nnoeabs.peaks (2.30, 6.78, 111.84 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 36 + HE21 GLN 36 OK 100 100 100 100 3.5-4.1 3.5=100 HB3 LYS 86 - HE21 GLN 36 far 0 81 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 561 from nnoeabs.peaks (6.78, 6.78, 111.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 36 + HE21 GLN 36 OK 100 100 - 100 Peak 562 from nnoeabs.peaks (7.63, 6.78, 111.84 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HE21 GLN 36 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 563 from nnoeabs.peaks (7.50, 7.63, 111.84 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + HE22 GLN 36 OK 100 100 100 100 3.0-4.7 741=100, 738/3.5=91...(9) H TYR 33 + HE22 GLN 36 OK 64 73 90 96 4.6-6.7 3.0/5264=82, ~5263=57 Violated in 0 structures by 0.00 A. Peak 565 from nnoeabs.peaks (2.11, 7.63, 111.84 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + HE22 GLN 36 OK 100 100 100 100 3.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 566 from nnoeabs.peaks (2.01, 7.63, 111.84 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.97: * HB3 GLN 36 + HE22 GLN 36 OK 97 100 100 97 2.0-4.4 4.6=83, 737/741=59...(6) Violated in 6 structures by 0.01 A. Peak 567 from nnoeabs.peaks (2.42, 7.63, 111.84 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + HE22 GLN 36 OK 100 100 100 100 2.3-3.6 3.5=100 HE2 LYS 86 - HE22 GLN 36 far 0 68 0 - 5.5-10.1 Violated in 2 structures by 0.00 A. Peak 568 from nnoeabs.peaks (2.30, 7.63, 111.84 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 36 + HE22 GLN 36 OK 100 100 100 100 2.2-3.5 3.5=100 HB3 LYS 86 - HE22 GLN 36 far 0 81 0 - 6.3-9.8 Violated in 0 structures by 0.00 A. Peak 569 from nnoeabs.peaks (6.78, 7.63, 111.84 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 36 + HE22 GLN 36 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 570 from nnoeabs.peaks (7.63, 7.63, 111.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HE22 GLN 36 OK 100 100 - 100 Peak 571 from nnoeabs.peaks (7.66, 7.58, 113.03 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HE21 GLN 48 OK 100 100 100 100 3.5-4.8 808/3.5=79, 807/3.5=79...(9) HD21 ASN 43 - HE21 GLN 48 far 0 99 0 - 7.1-11.4 Violated in 8 structures by 0.05 A. Peak 572 from nnoeabs.peaks (4.67, 7.58, 113.03 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 48 + HE21 GLN 48 OK 100 100 100 100 1.9-4.9 580/1.7=82, 3.0/571=71...(10) HB THR 26 - HE21 GLN 48 far 0 92 0 - 6.6-10.9 Violated in 1 structures by 0.00 A. Peak 574 from nnoeabs.peaks (2.19, 7.58, 113.03 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 48 + HE21 GLN 48 OK 100 100 100 100 2.0-4.7 4.6=100 HB2 PRO 49 + HE21 GLN 48 OK 24 71 35 96 5.5-9.6 ~7051=49, ~5605=38...(9) HB VAL 30 - HE21 GLN 48 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 575 from nnoeabs.peaks (2.34, 7.58, 113.03 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HE21 GLN 48 OK 100 100 100 100 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 576 from nnoeabs.peaks (2.41, 7.58, 113.03 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HE21 GLN 48 OK 100 100 100 100 2.6-4.1 3.5=100 HG3 MET 50 - HE21 GLN 48 far 0 57 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 577 from nnoeabs.peaks (7.58, 7.58, 113.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 48 + HE21 GLN 48 OK 100 100 - 100 Peak 578 from nnoeabs.peaks (6.98, 7.58, 113.03 ppm; 2.48 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 48 + HE21 GLN 48 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 579 from nnoeabs.peaks (7.66, 6.98, 113.03 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.34: HD22 ASN 24 + HD21 ASN 24 OK 34 34 100 100 1.7-1.7 1.7=100 ! H GLN 48 - HE22 GLN 48 far 10 100 10 - 2.2-6.0 HD21 ASN 43 - HE22 GLN 48 far 0 99 0 - 6.9-12.6 Violated in 0 structures by 0.00 A. Peak 580 from nnoeabs.peaks (4.67, 6.98, 113.03 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 48 + HE22 GLN 48 OK 100 100 100 100 3.2-4.9 572/1.7=78, 5633/7051=54...(8) HB THR 26 - HE22 GLN 48 lone 0 92 25 1 5.6-10.3 HB THR 26 - HD21 ASN 24 far 0 51 0 - 6.9-11.3 Violated in 7 structures by 0.03 A. Peak 583 from nnoeabs.peaks (2.34, 6.98, 113.03 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 48 + HE22 GLN 48 OK 100 100 100 100 2.8-4.1 3.5=100 HG2 GLU 23 - HD21 ASN 24 poor 13 58 75 29 2.2-8.0 70/5.7=29 Violated in 0 structures by 0.00 A. Peak 584 from nnoeabs.peaks (2.41, 6.98, 113.03 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HE22 GLN 48 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 MET 50 - HE22 GLN 48 far 0 57 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 585 from nnoeabs.peaks (7.58, 6.98, 113.03 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 48 + HE22 GLN 48 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 586 from nnoeabs.peaks (6.98, 6.98, 113.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 48 + HE22 GLN 48 OK 100 100 - 100 HD21 ASN 24 + HD21 ASN 24 OK 50 50 - 100 Peak 591 from nnoeabs.peaks (5.26, 9.78, 127.96 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HE1 TRP 82 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 593 from nnoeabs.peaks (9.78, 9.78, 127.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 82 + HE1 TRP 82 OK 100 100 - 100 Peak 595 from nnoeabs.peaks (7.34, 9.78, 127.96 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 82 + HE1 TRP 82 OK 100 100 100 100 2.8-2.8 2.8=100 H GLY 38 - HE1 TRP 82 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 596 from nnoeabs.peaks (7.14, 9.78, 127.96 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.94: * HH2 TRP 82 + HE1 TRP 82 OK 94 100 100 94 5.0-5.0 5.0=78, ~4603=46, ~4598=46 Violated in 20 structures by 0.39 A. Peak 597 from nnoeabs.peaks (8.23, 8.23, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 12 + H ASP 12 OK 100 100 - 100 Peak 598 from nnoeabs.peaks (4.60, 8.23, 121.37 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 12 + H ASP 12 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASN 13 + H ASP 12 OK 25 93 100 26 4.5-5.6 1222=10, 1231/4.0=5...(7) Violated in 0 structures by 0.00 A. Peak 599 from nnoeabs.peaks (2.67, 8.23, 121.37 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 12 + H ASP 12 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 600 from nnoeabs.peaks (2.62, 8.23, 121.37 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 12 + H ASP 12 OK 100 100 100 100 2.4-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 601 from nnoeabs.peaks (8.09, 8.09, 119.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 13 + H ASN 13 OK 100 100 - 100 Peak 603 from nnoeabs.peaks (2.53, 8.09, 119.08 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 13 + H ASN 13 OK 100 100 100 100 2.3-4.1 4.0=100 HB3 ASN 14 - H ASN 13 poor 13 99 30 45 5.1-7.4 11/4.6=23, 1241/3.0=15...(4) Violated in 0 structures by 0.00 A. Peak 604 from nnoeabs.peaks (2.71, 8.09, 119.08 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 13 + H ASN 13 OK 100 100 100 100 2.3-3.8 4.0=100 HB3 ASP 72 - H ASN 13 far 0 100 0 - 7.6-11.4 HB2 ASP 81 - H ASN 13 far 0 100 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 607 from nnoeabs.peaks (8.39, 8.39, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 14 + H ASN 14 OK 100 100 - 100 Peak 608 from nnoeabs.peaks (4.90, 8.39, 118.50 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 14 + H ASN 14 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from nnoeabs.peaks (3.49, 8.39, 118.50 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 14 + H ASN 14 OK 100 100 100 100 2.2-3.6 4.0=100 HD3 PRO 74 - H ASN 14 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 610 from nnoeabs.peaks (2.52, 8.39, 118.50 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + H ASN 14 OK 100 100 100 100 2.5-3.7 4.0=100 HB2 ASN 13 + H ASN 14 OK 97 99 100 98 2.0-4.6 3.0/10=75, 4.6=66...(7) Violated in 0 structures by 0.00 A. Peak 613 from nnoeabs.peaks (8.46, 8.46, 118.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 15 + H THR 15 OK 100 100 - 100 H THR 42 + H THR 42 OK 51 51 - 100 Peak 614 from nnoeabs.peaks (5.54, 8.46, 118.65 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 15 + H THR 15 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 15 - H THR 42 far 0 62 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 615 from nnoeabs.peaks (4.13, 8.46, 118.65 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.94: * HB THR 15 + H THR 15 OK 94 100 100 94 2.6-2.9 3.8=65, 2.1/616=50...(8) HA THR 99 - H THR 15 far 0 99 0 - 4.8-7.4 HB THR 67 - H THR 15 far 0 60 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 616 from nnoeabs.peaks (1.16, 8.46, 118.65 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 15 + H THR 15 OK 100 100 100 100 3.8-3.9 4.0=96, 2.1/615=84...(7) QG2 THR 46 - H THR 42 far 0 32 0 - 7.3-9.6 QG2 THR 15 - H THR 42 far 0 62 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 617 from nnoeabs.peaks (8.81, 8.81, 118.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + H ILE 16 OK 100 100 - 100 Peak 618 from nnoeabs.peaks (5.18, 8.81, 118.72 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 16 + H ILE 16 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 619 from nnoeabs.peaks (1.86, 8.81, 118.72 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 16 + H ILE 16 OK 100 100 100 100 3.7-3.8 4.0=100 HB ILE 37 - H ILE 16 far 0 100 0 - 9.8-11.0 HD3 LYS 77 - H ILE 16 far 0 98 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 620 from nnoeabs.peaks (0.83, 8.81, 118.72 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 16 + H ILE 16 OK 100 100 100 100 2.6-3.2 1296=73, 3.2/622=51...(19) QG2 ILE 40 - H ILE 16 far 0 93 0 - 6.4-7.0 QG1 VAL 30 - H ILE 16 far 0 97 0 - 6.7-7.1 QG2 ILE 80 - H ILE 16 far 0 93 0 - 7.2-8.0 QG2 ILE 37 - H ILE 16 far 0 85 0 - 7.9-8.7 QG2 VAL 30 - H ILE 16 far 0 89 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 621 from nnoeabs.peaks (1.29, 8.81, 118.72 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 16 + H ILE 16 OK 99 100 100 99 2.2-3.4 1.8/622=65, 1303=52...(12) QB ALA 98 + H ILE 16 OK 74 76 100 98 3.0-3.6 4569/24=50, 4568/4.4=30...(18) Violated in 0 structures by 0.00 A. Peak 622 from nnoeabs.peaks (1.22, 8.81, 118.72 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 16 + H ILE 16 OK 100 100 100 100 2.0-3.2 1310=64, 2.1/623=57...(15) HB3 LYS 41 - H ILE 16 far 0 76 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 623 from nnoeabs.peaks (0.26, 8.81, 118.72 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 16 + H ILE 16 OK 100 100 100 100 3.7-3.9 2.1/622=77, 1317=72...(15) QD1 LEU 21 - H ILE 16 far 0 71 0 - 8.0-8.6 Violated in 18 structures by 0.08 A. Peak 624 from nnoeabs.peaks (9.54, 9.54, 123.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + H PHE 17 OK 100 100 - 100 Peak 625 from nnoeabs.peaks (5.41, 9.54, 123.74 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 17 + H PHE 17 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 626 from nnoeabs.peaks (2.82, 9.54, 123.74 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PHE 17 + H PHE 17 OK 99 100 100 99 2.3-2.9 1332=82, 1.8/627=66...(11) Violated in 0 structures by 0.00 A. Peak 627 from nnoeabs.peaks (2.71, 9.54, 123.74 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 17 + H PHE 17 OK 100 100 100 100 2.4-3.1 4.0=97, 1.8/626=82...(10) HB3 ASN 13 - H PHE 17 far 0 100 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 631 from nnoeabs.peaks (7.11, 9.54, 123.74 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + H PHE 17 OK 100 100 100 100 4.0-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 632 from nnoeabs.peaks (8.94, 8.94, 127.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + H VAL 18 OK 100 100 - 100 Peak 633 from nnoeabs.peaks (4.96, 8.94, 127.85 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H VAL 18 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 95 + H VAL 18 OK 87 100 100 87 4.5-4.9 1388/636=29, 1383/635=26...(11) HA ASN 52 - H VAL 18 far 0 76 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 634 from nnoeabs.peaks (1.64, 8.94, 127.85 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.97: * HB VAL 18 + H VAL 18 OK 97 100 100 97 2.5-2.8 2.1/636=64, 3.9=54...(14) HG3 GLN 19 - H VAL 18 far 5 97 5 - 4.1-7.6 Violated in 0 structures by 0.00 A. Peak 635 from nnoeabs.peaks (0.87, 8.94, 127.85 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 18 + H VAL 18 OK 100 100 100 100 3.8-3.9 3.9=84, 2.1/636=81...(12) QG1 VAL 30 - H VAL 18 poor 12 60 20 - 4.9-6.0 QG2 VAL 30 - H VAL 18 far 0 76 0 - 6.1-7.1 QD1 ILE 51 - H VAL 18 far 0 100 0 - 7.0-8.4 QG2 ILE 80 - H VAL 18 far 0 68 0 - 7.0-7.9 Violated in 20 structures by 0.16 A. Peak 636 from nnoeabs.peaks (0.67, 8.94, 127.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 18 + H VAL 18 OK 99 100 100 99 2.2-3.0 2.1/634=63, 3.9=53...(18) Violated in 0 structures by 0.00 A. Peak 637 from nnoeabs.peaks (8.72, 8.72, 122.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 19 + H GLN 19 OK 100 100 - 100 Peak 638 from nnoeabs.peaks (4.76, 8.72, 122.18 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 19 + H GLN 19 OK 100 100 100 100 2.9-2.9 2.9=100 HA PHE 97 - H GLN 19 far 0 98 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 639 from nnoeabs.peaks (2.11, 8.72, 122.18 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + H GLN 19 OK 100 100 100 100 3.2-3.9 1.8/640=87, 4.0=85...(12) HG3 GLU 65 - H GLN 19 far 7 73 10 - 5.3-7.6 Violated in 10 structures by 0.03 A. Peak 640 from nnoeabs.peaks (1.76, 8.72, 122.18 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.97: * HB3 GLN 19 + H GLN 19 OK 97 100 100 97 2.6-3.0 1.8/639=56, 4.0=54...(11) Violated in 0 structures by 0.00 A. Peak 641 from nnoeabs.peaks (1.97, 8.72, 122.18 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.99: * HG2 GLN 19 + H GLN 19 OK 99 100 100 99 2.7-5.0 3.0/640=71, 1.8/1424=62...(10) HB2 GLU 65 + H GLN 19 OK 27 100 30 91 4.4-7.7 ~6005=27, ~6689=25...(15) HB VAL 95 - H GLN 19 far 0 60 0 - 5.6-6.2 HB VAL 25 - H GLN 19 far 0 87 0 - 9.1-9.8 Violated in 6 structures by 0.04 A. Peak 642 from nnoeabs.peaks (1.65, 8.72, 122.18 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 18 + H GLN 19 OK 97 97 100 100 3.5-4.0 2.1/43=77, 2.1/44=64...(13) * HG3 GLN 19 + H GLN 19 OK 96 100 100 96 2.9-4.6 3.0/640=58, 3.0/639=49...(7) QB ALA 79 - H GLN 19 far 0 81 0 - 8.2-8.9 Violated in 9 structures by 0.04 A. Peak 645 from nnoeabs.peaks (8.21, 8.21, 109.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + H GLY 20 OK 100 100 - 100 Peak 646 from nnoeabs.peaks (3.74, 8.21, 109.03 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 20 + H GLY 20 OK 100 100 100 100 2.3-2.9 2.9=100 HA2 GLY 64 + H GLY 20 OK 41 99 60 70 3.8-6.0 5980/1072=26, 7112=23...(7) HA VAL 30 - H GLY 20 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 647 from nnoeabs.peaks (4.53, 8.21, 109.03 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 20 + H GLY 20 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 648 from nnoeabs.peaks (8.47, 8.47, 117.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 21 + H LEU 21 OK 100 100 - 100 H ILE 93 + H ILE 93 OK 45 45 - 100 Peak 649 from nnoeabs.peaks (3.69, 8.47, 117.63 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 21 + H LEU 21 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 21 - H ILE 93 far 0 51 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 650 from nnoeabs.peaks (1.16, 8.47, 117.63 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + H LEU 21 OK 99 100 100 99 2.6-3.6 3.0/652=50, 4.0=49...(15) HB3 LEU 21 + H LEU 21 OK 98 100 100 98 2.7-3.6 3.0/652=50, 4.0=49...(15) HB3 LEU 21 - H ILE 93 far 0 50 0 - 8.9-9.9 HB2 LEU 21 - H ILE 93 far 0 51 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 651 from nnoeabs.peaks (1.15, 8.47, 117.63 ppm; 3.05 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 21 + H LEU 21 OK 98 100 100 98 2.6-3.6 3.0/652=47, 4.0=45...(15) * HB3 LEU 21 + H LEU 21 OK 97 100 100 97 2.7-3.6 3.0/652=47, 4.0=45...(15) HB3 LEU 21 - H ILE 93 far 0 51 0 - 8.9-9.9 HB2 LEU 21 - H ILE 93 far 0 50 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 652 from nnoeabs.peaks (1.10, 8.47, 117.63 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 21 + H LEU 21 OK 99 100 100 99 1.9-2.1 1459=54, 2.1/1473=50...(19) QG2 VAL 95 - H ILE 93 far 0 50 0 - 5.2-5.6 QG2 VAL 95 - H LEU 21 far 0 100 0 - 6.1-7.3 HG LEU 21 - H ILE 93 far 0 51 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 653 from nnoeabs.peaks (-0.19, 8.47, 117.63 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + H LEU 21 OK 100 100 100 100 2.6-3.5 1466=92, 2.1/652=87...(20) QD2 LEU 21 - H ILE 93 far 0 51 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 654 from nnoeabs.peaks (0.28, 8.47, 117.63 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 21 + H LEU 21 OK 100 100 100 100 3.2-3.6 1473=100, 2.1/652=83...(23) QG2 VAL 68 - H LEU 21 far 0 93 0 - 7.5-8.0 QD1 ILE 16 - H LEU 21 far 0 71 0 - 8.0-9.9 QD1 LEU 21 - H ILE 93 far 0 51 0 - 8.4-9.0 QD1 ILE 16 - H ILE 93 far 0 29 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 655 from nnoeabs.peaks (8.00, 8.00, 104.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 22 + H GLY 22 OK 100 100 - 100 Peak 656 from nnoeabs.peaks (3.77, 8.00, 104.72 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.97: * HA2 GLY 22 + H GLY 22 OK 97 100 100 97 2.4-2.7 3.0=91, 64/1074=31...(11) HD2 PRO 92 - H GLY 22 far 0 87 0 - 8.4-11.3 HA VAL 30 - H GLY 22 far 0 60 0 - 8.5-9.4 HA SER 89 - H GLY 22 far 0 71 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 657 from nnoeabs.peaks (4.11, 8.00, 104.72 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 22 + H GLY 22 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 23 + H GLY 22 OK 47 99 55 87 4.6-4.8 3.0/1074=40, ~64=16...(15) Violated in 0 structures by 0.00 A. Peak 658 from nnoeabs.peaks (8.11, 8.11, 113.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + H GLU 23 OK 100 100 - 100 Peak 659 from nnoeabs.peaks (4.11, 8.11, 113.44 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 23 + H GLU 23 OK 99 100 100 99 2.7-2.8 3.0=84, 3.0/660=39...(11) HA3 GLY 22 + H GLU 23 OK 93 99 100 93 2.9-3.1 1.8/64=58, 4077=57...(11) Violated in 0 structures by 0.00 A. Peak 660 from nnoeabs.peaks (2.00, 8.11, 113.44 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 23 + H GLU 23 OK 99 100 100 99 3.6-3.6 1.8/661=66, 1492=61...(13) HB VAL 25 - H GLU 23 far 0 96 0 - 4.9-5.6 HB2 GLU 65 - H GLU 23 far 0 63 0 - 8.6-10.1 HG2 PRO 92 - H GLU 23 far 0 81 0 - 9.9-11.6 Violated in 20 structures by 0.46 A. Peak 661 from nnoeabs.peaks (2.06, 8.11, 113.44 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 23 + H GLU 23 OK 99 100 100 99 2.4-2.8 1.8/660=73, 1498=68...(12) Violated in 0 structures by 0.00 A. Peak 662 from nnoeabs.peaks (2.34, 8.11, 113.44 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 23 + H GLU 23 OK 100 100 100 100 2.3-3.3 1504=78, 1.8/663=73...(11) Violated in 0 structures by 0.00 A. Peak 663 from nnoeabs.peaks (2.25, 8.11, 113.44 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 23 + H GLU 23 OK 100 100 100 100 2.1-2.6 1510=76, 1.8/662=71...(11) Violated in 0 structures by 0.00 A. Peak 664 from nnoeabs.peaks (8.39, 8.39, 116.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H ASN 24 OK 100 100 - 100 Peak 665 from nnoeabs.peaks (4.95, 8.39, 116.52 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 24 + H ASN 24 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 666 from nnoeabs.peaks (2.91, 8.39, 116.52 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASN 24 + H ASN 24 OK 99 100 100 99 2.3-3.6 4.0=83, 1.8/667=80...(5) HB2 ASN 91 - H ASN 24 far 0 100 0 - 7.8-10.4 HB3 ASN 91 - H ASN 24 far 0 100 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 667 from nnoeabs.peaks (2.72, 8.39, 116.52 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASN 24 + H ASN 24 OK 96 100 100 96 2.4-3.6 4.0=69, 1.8/666=67...(7) Violated in 3 structures by 0.00 A. Peak 670 from nnoeabs.peaks (6.84, 6.84, 118.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H VAL 25 OK 100 100 - 100 Peak 671 from nnoeabs.peaks (4.15, 6.84, 118.19 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + H VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 672 from nnoeabs.peaks (1.99, 6.84, 118.19 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.99: * HB VAL 25 + H VAL 25 OK 99 100 100 99 2.4-2.9 1539=68, 2.1/1544=57...(13) HB2 GLU 23 - H VAL 25 far 0 96 0 - 5.2-5.6 HB2 GLU 65 - H VAL 25 far 0 90 0 - 9.2-10.5 Violated in 1 structures by 0.00 A. Peak 673 from nnoeabs.peaks (0.79, 6.84, 118.19 ppm; 2.76 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 25 + H VAL 25 OK 99 100 100 99 1.9-2.3 1544=79, 2.1/672=55...(17) QG2 VAL 25 + H VAL 25 OK 65 68 100 95 3.7-3.8 2.1/672=55, 2.1/1544=53...(14) QD1 LEU 53 - H VAL 25 far 4 76 5 - 4.0-5.1 QD1 ILE 93 - H VAL 25 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 674 from nnoeabs.peaks (0.82, 6.84, 118.19 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.98: * QG2 VAL 25 + H VAL 25 OK 95 100 100 95 3.7-3.8 2.1/672=51, 2.1/1544=49...(14) QG1 VAL 25 + H VAL 25 OK 65 68 100 96 1.9-2.3 2.1/672=51, 1544=43...(17) QD2 LEU 62 - H VAL 25 far 0 83 0 - 4.6-5.2 QG2 VAL 30 - H VAL 25 far 0 60 0 - 5.6-6.1 QG1 VAL 30 - H VAL 25 far 0 76 0 - 7.9-8.5 QD1 ILE 93 - H VAL 25 far 0 57 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 675 from nnoeabs.peaks (7.30, 7.30, 111.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + H THR 26 OK 100 100 - 100 Peak 676 from nnoeabs.peaks (4.72, 7.30, 111.48 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 26 + H THR 26 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 53 - H THR 26 far 0 89 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 677 from nnoeabs.peaks (4.68, 7.30, 111.48 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 26 + H THR 26 OK 99 100 100 99 3.7-3.8 1556/3.0=76, 2.1/678=71...(8) HA LEU 53 - H THR 26 far 0 89 0 - 7.5-8.4 Violated in 20 structures by 0.17 A. Peak 678 from nnoeabs.peaks (1.26, 7.30, 111.48 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 26 + H THR 26 OK 100 100 100 100 3.2-3.4 1562=85, 1563/3.0=63...(14) Violated in 9 structures by 0.01 A. Peak 679 from nnoeabs.peaks (9.07, 9.07, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + H ILE 27 OK 100 100 - 100 Peak 680 from nnoeabs.peaks (3.51, 9.07, 122.12 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + H ILE 27 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 681 from nnoeabs.peaks (1.87, 9.07, 122.12 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 27 + H ILE 27 OK 100 100 100 100 2.6-2.7 1573=79, 2.8/683=48...(18) HB2 LEU 62 - H ILE 27 far 0 68 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 682 from nnoeabs.peaks (0.93, 9.07, 122.12 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 27 + H ILE 27 OK 100 100 100 100 3.8-3.8 2.1/681=73, 1580=69...(18) QD1 ILE 27 + H ILE 27 OK 83 83 100 100 3.3-3.8 2.1/683=69, 2.1/684=66...(16) Violated in 0 structures by 0.00 A. Peak 683 from nnoeabs.peaks (1.66, 9.07, 122.12 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 27 + H ILE 27 OK 100 100 100 100 1.9-2.2 1587=75, 1.8/684=67...(16) Violated in 0 structures by 0.00 A. Peak 684 from nnoeabs.peaks (1.16, 9.07, 122.12 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 27 + H ILE 27 OK 100 100 100 100 2.7-3.4 1594=79, 1.8/683=75...(17) HB3 LEU 21 - H ILE 27 far 0 99 0 - 7.7-9.1 HB2 LEU 21 - H ILE 27 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 685 from nnoeabs.peaks (0.95, 9.07, 122.12 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 27 + H ILE 27 OK 100 100 100 100 3.3-3.8 2.1/683=64, 2.1/684=61...(16) QG2 ILE 27 + H ILE 27 OK 83 83 100 100 3.8-3.8 2.1/681=68, 4.0=54...(18) QB ALA 66 - H ILE 27 far 0 96 0 - 5.7-6.3 Violated in 15 structures by 0.02 A. Peak 686 from nnoeabs.peaks (8.80, 8.80, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 687 from nnoeabs.peaks (3.98, 8.80, 118.07 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.7-2.8 2.9=100 HB2 SER 29 - H GLU 28 far 0 68 0 - 4.7-6.4 Violated in 0 structures by 0.00 A. Peak 688 from nnoeabs.peaks (2.08, 8.80, 118.07 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 28 + H GLU 28 OK 98 100 100 98 2.7-2.8 1614=58, 1.8/1620=49...(12) HB2 LYS 35 - H GLU 28 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 689 from nnoeabs.peaks (1.98, 8.80, 118.07 ppm; 3.13 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + H GLU 28 OK 99 100 100 99 3.6-3.6 1.8/688=74, 1620=66...(11) HG2 PRO 49 + H GLU 28 OK 30 71 65 66 4.1-5.7 7090/2.9=21...(8) HB VAL 25 - H GLU 28 far 0 92 0 - 9.2-9.4 Violated in 20 structures by 0.32 A. Peak 690 from nnoeabs.peaks (2.26, 8.80, 118.07 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 28 + H GLU 28 OK 100 100 100 100 2.0-2.3 1626=69, 3.0/688=61...(12) Violated in 0 structures by 0.00 A. Peak 691 from nnoeabs.peaks (2.47, 8.80, 118.07 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + H GLU 28 OK 100 100 100 100 2.2-2.8 1632=89, 1.8/690=85...(13) Violated in 0 structures by 0.00 A. Peak 692 from nnoeabs.peaks (8.23, 8.23, 115.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H SER 29 OK 100 100 - 100 Peak 693 from nnoeabs.peaks (4.38, 8.23, 115.72 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + H SER 29 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 694 from nnoeabs.peaks (4.01, 8.23, 115.72 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.98: * HB2 SER 29 + H SER 29 OK 95 100 100 95 2.2-3.6 1642=63, 1.8/695=58...(9) HA GLU 28 + H SER 29 OK 67 67 100 99 3.5-3.6 3.6=68, 2.9/94=48...(16) HB3 SER 89 - H SER 29 far 0 97 0 - 8.6-11.4 Violated in 8 structures by 0.01 A. Peak 695 from nnoeabs.peaks (4.08, 8.23, 115.72 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 29 + H SER 29 OK 99 100 100 99 2.2-3.5 1646=86, 1.8/1642=68...(8) Violated in 3 structures by 0.00 A. Peak 696 from nnoeabs.peaks (7.97, 7.97, 124.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 30 + H VAL 30 OK 100 100 - 100 Peak 697 from nnoeabs.peaks (3.75, 7.97, 124.77 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + H VAL 30 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from nnoeabs.peaks (2.19, 7.97, 124.77 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 30 + H VAL 30 OK 99 100 100 99 2.4-2.6 1655=71, 106/1082=43...(20) HB2 PRO 49 - H VAL 30 far 0 63 0 - 7.8-9.0 HB3 GLN 48 - H VAL 30 far 0 100 0 - 8.2-10.3 HB2 PHE 88 - H VAL 30 far 0 92 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 699 from nnoeabs.peaks (0.85, 7.97, 124.77 ppm; 2.58 A): 4 out of 6 assignments used, quality = 1.00: * QG2 VAL 30 + H VAL 30 OK 97 100 100 97 2.1-2.3 2.1/698=48, 1660=46...(26) QG1 VAL 30 + H VAL 30 OK 93 99 100 93 3.8-3.8 2.1/698=48, 2.1/1660=34...(23) QD1 ILE 51 + H VAL 30 OK 48 71 90 75 3.6-4.4 3.2/5037=21...(14) QG2 VAL 25 + H VAL 30 OK 33 60 100 55 3.4-3.9 4.3/5055=15, 1667/698=10...(12) QG1 VAL 18 - H VAL 30 far 0 76 0 - 7.1-8.2 QD2 LEU 62 - H VAL 30 far 0 98 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 700 from nnoeabs.peaks (0.84, 7.97, 124.77 ppm; 2.58 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 30 + H VAL 30 OK 96 99 100 97 2.1-2.3 2.1/698=48, 1660=45...(25) * QG1 VAL 30 + H VAL 30 OK 93 100 100 93 3.8-3.8 2.1/698=48, 2.1/1660=34...(23) QG2 VAL 25 + H VAL 30 OK 43 76 100 57 3.4-3.9 4.3/5055=15, 1667/698=10...(14) QG1 VAL 18 - H VAL 30 far 0 60 0 - 7.1-8.2 QG2 ILE 40 - H VAL 30 far 0 71 0 - 7.2-7.7 QD2 LEU 62 - H VAL 30 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 701 from nnoeabs.peaks (8.70, 8.70, 123.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 31 + H ALA 31 OK 100 100 - 100 Peak 702 from nnoeabs.peaks (3.89, 8.70, 123.11 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 31 + H ALA 31 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 703 from nnoeabs.peaks (1.46, 8.70, 123.11 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 31 + H ALA 31 OK 99 100 100 99 2.0-2.1 1673=80, 111/109=36...(26) HB ILE 51 - H ALA 31 far 0 99 0 - 4.8-5.8 QG2 THR 67 - H ALA 31 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 704 from nnoeabs.peaks (8.31, 8.31, 115.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H ASP 32 OK 100 100 - 100 Peak 705 from nnoeabs.peaks (4.30, 8.31, 115.33 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + H ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 706 from nnoeabs.peaks (2.75, 8.31, 115.33 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 32 + H ASP 32 OK 98 100 100 98 2.3-2.5 1680=67, 1.8/707=54...(15) HB3 PHE 34 - H ASP 32 far 0 90 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 707 from nnoeabs.peaks (2.62, 8.31, 115.33 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + H ASP 32 OK 100 100 100 100 2.5-2.8 1684=82, 1.8/706=77...(16) Violated in 0 structures by 0.00 A. Peak 708 from nnoeabs.peaks (7.53, 7.53, 119.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 33 + H TYR 33 OK 100 100 - 100 Peak 709 from nnoeabs.peaks (4.20, 7.53, 119.11 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 33 + H TYR 33 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 710 from nnoeabs.peaks (3.09, 7.53, 119.11 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 33 + H TYR 33 OK 100 100 100 100 2.4-2.9 1696=90, 1.8/711=72...(14) Violated in 0 structures by 0.00 A. Peak 711 from nnoeabs.peaks (2.82, 7.53, 119.11 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 33 + H TYR 33 OK 99 100 100 99 2.2-2.7 1704=80, 1.8/710=67...(16) Violated in 0 structures by 0.00 A. Peak 715 from nnoeabs.peaks (5.84, 7.53, 119.11 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + H TYR 33 OK 100 100 100 100 4.1-4.2 2.5/711=83, 2.5/710=81...(14) Violated in 20 structures by 0.18 A. Peak 716 from nnoeabs.peaks (7.99, 7.99, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 34 + H PHE 34 OK 100 100 - 100 Peak 717 from nnoeabs.peaks (4.33, 7.99, 112.45 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 34 + H PHE 34 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 718 from nnoeabs.peaks (3.41, 7.99, 112.45 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + H PHE 34 OK 100 100 100 100 3.6-3.7 1.8/719=84, 1744=67...(16) HB2 PHE 83 - H PHE 34 far 0 93 0 - 7.5-8.7 HB2 PHE 70 - H PHE 34 far 0 81 0 - 9.6-10.1 HA ILE 80 - H PHE 34 far 0 100 0 - 9.8-11.0 Violated in 20 structures by 0.18 A. Peak 719 from nnoeabs.peaks (2.77, 7.99, 112.45 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 34 + H PHE 34 OK 99 100 100 99 2.3-2.5 1.8/718=53, 1752=53...(19) HB2 ASP 32 - H PHE 34 far 0 90 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 723 from nnoeabs.peaks (7.43, 7.99, 112.45 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 34 + H PHE 34 OK 100 100 100 100 2.3-3.1 4677=66, 2.4/719=66...(23) Violated in 0 structures by 0.00 A. Peak 724 from nnoeabs.peaks (8.35, 8.35, 118.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + H LYS 35 OK 100 100 - 100 Peak 725 from nnoeabs.peaks (4.91, 8.35, 118.82 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + H LYS 35 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 726 from nnoeabs.peaks (2.05, 8.35, 118.82 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 35 + H LYS 35 OK 100 100 100 100 2.2-2.3 1794=66, 1.8/727=63...(13) HB2 GLU 28 - H LYS 35 far 0 65 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 727 from nnoeabs.peaks (2.16, 8.35, 118.82 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + H LYS 35 OK 100 100 100 100 3.5-3.6 1.8/726=76, 1804=70...(12) Violated in 20 structures by 0.26 A. Peak 728 from nnoeabs.peaks (1.76, 8.35, 118.82 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 35 + H LYS 35 OK 99 100 100 99 2.6-2.9 1814=56, 1.8/729=55...(16) HD2 LYS 35 - H LYS 35 far 4 83 5 - 3.6-5.1 Violated in 0 structures by 0.00 A. Peak 729 from nnoeabs.peaks (1.27, 8.35, 118.82 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 35 + H LYS 35 OK 100 100 100 100 3.9-4.1 1.8/728=85, 1824=77...(15) HG13 ILE 39 - H LYS 35 far 0 85 0 - 8.2-9.1 HG12 ILE 16 - H LYS 35 far 0 76 0 - 9.3-10.6 Violated in 20 structures by 0.39 A. Peak 730 from nnoeabs.peaks (1.74, 8.35, 118.82 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.82: HG2 LYS 35 + H LYS 35 OK 82 83 100 99 2.6-2.9 1.8/729=59, 3.0/726=53...(16) ! HD2 LYS 35 - H LYS 35 far 5 100 5 - 3.6-5.1 Violated in 0 structures by 0.00 A. Peak 731 from nnoeabs.peaks (1.69, 8.35, 118.82 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + H LYS 35 OK 100 100 100 100 3.7-4.5 3.0/728=74, 1846/726=68...(14) HB ILE 40 - H LYS 35 far 0 100 0 - 5.9-6.3 QB ALA 79 - H LYS 35 far 0 89 0 - 6.0-6.6 HG12 ILE 39 - H LYS 35 far 0 99 0 - 9.1-9.9 Violated in 6 structures by 0.04 A. Peak 732 from nnoeabs.peaks (3.02, 8.35, 118.82 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 35 + H LYS 35 OK 100 100 100 100 4.4-6.0 3.0/731=81, 3.9/728=79...(12) HE3 LYS 35 + H LYS 35 OK 100 100 100 100 4.6-5.9 3.0/731=81, 3.9/728=79...(12) HB2 SER 75 - H LYS 35 far 0 89 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 734 from nnoeabs.peaks (7.50, 7.50, 116.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 36 + H GLN 36 OK 100 100 - 100 Peak 735 from nnoeabs.peaks (4.13, 7.50, 116.16 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 36 + H GLN 36 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 736 from nnoeabs.peaks (2.11, 7.50, 116.16 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + H GLN 36 OK 100 100 100 100 3.6-3.6 1.8/737=79, 1882=65...(14) Violated in 20 structures by 0.36 A. Peak 737 from nnoeabs.peaks (2.01, 7.50, 116.16 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 36 + H GLN 36 OK 99 100 100 99 2.4-2.7 1.8/736=58, 1890=50...(16) Violated in 0 structures by 0.00 A. Peak 738 from nnoeabs.peaks (2.42, 7.50, 116.16 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + H GLN 36 OK 100 100 100 100 2.5-3.4 1898=69, 1.8/739=63...(19) HE2 LYS 86 - H GLN 36 far 0 68 0 - 9.2-11.9 Violated in 19 structures by 0.17 A. Peak 739 from nnoeabs.peaks (2.30, 7.50, 116.16 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 36 + H GLN 36 OK 100 100 100 100 1.8-3.6 1906=76, 1.8/738=76...(16) Violated in 1 structures by 0.01 A. Peak 741 from nnoeabs.peaks (7.63, 7.50, 116.16 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + H GLN 36 OK 100 100 100 100 3.0-4.7 3.5/738=79, 3.5/739=77...(9) Violated in 4 structures by 0.02 A. Peak 742 from nnoeabs.peaks (7.81, 7.81, 116.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + H ILE 37 OK 100 100 - 100 Peak 743 from nnoeabs.peaks (4.23, 7.81, 116.34 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 37 + H ILE 37 OK 100 100 100 100 2.8-2.9 3.0=100 HA TYR 33 - H ILE 37 far 0 71 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 744 from nnoeabs.peaks (1.85, 7.81, 116.34 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 37 + H ILE 37 OK 100 100 100 100 2.1-2.2 1921=75, 2.1/745=58...(19) Violated in 0 structures by 0.00 A. Peak 745 from nnoeabs.peaks (0.85, 7.81, 116.34 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 37 + H ILE 37 OK 100 100 100 100 3.5-3.6 1928=86, 2.1/744=66...(21) QG1 VAL 30 - H ILE 37 far 0 99 0 - 8.0-8.7 QD1 ILE 51 - H ILE 37 far 0 76 0 - 8.8-9.3 QG2 ILE 16 - H ILE 37 far 0 85 0 - 8.9-9.4 QG1 VAL 18 - H ILE 37 far 0 81 0 - 9.4-10.0 Violated in 20 structures by 0.36 A. Peak 746 from nnoeabs.peaks (1.36, 7.81, 116.34 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 37 + H ILE 37 OK 100 100 100 100 3.0-3.2 1935=77, 1.8/747=73...(13) HB VAL 68 - H ILE 37 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 747 from nnoeabs.peaks (1.18, 7.81, 116.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 37 + H ILE 37 OK 100 100 100 100 3.9-4.2 1942=81, 1.8/746=74...(14) Violated in 20 structures by 0.39 A. Peak 748 from nnoeabs.peaks (0.35, 7.81, 116.34 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 37 + H ILE 37 OK 100 100 100 100 3.9-4.2 1949=90, 1950/3.0=75...(15) Violated in 20 structures by 0.25 A. Peak 749 from nnoeabs.peaks (7.34, 7.34, 107.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 38 + H GLY 38 OK 100 100 - 100 Peak 750 from nnoeabs.peaks (3.92, 7.34, 107.24 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 38 + H GLY 38 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 31 - H GLY 38 far 0 57 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 751 from nnoeabs.peaks (4.08, 7.34, 107.24 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 38 + H GLY 38 OK 100 100 100 100 2.7-2.8 3.0=100 HA ILE 39 + H GLY 38 OK 87 99 100 88 4.8-4.9 3.0/1090=40, ~158=19...(14) Violated in 0 structures by 0.00 A. Peak 752 from nnoeabs.peaks (8.12, 8.12, 117.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + H ILE 39 OK 100 100 - 100 Peak 753 from nnoeabs.peaks (4.09, 8.12, 117.46 ppm; 2.84 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 39 + H ILE 39 OK 99 100 100 99 2.9-2.9 3.0=89, 3.0/754=43...(13) HA3 GLY 38 + H ILE 39 OK 95 99 100 96 2.3-2.4 4149=67, 1.8/158=57...(11) HA LYS 41 - H ILE 39 far 0 60 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 754 from nnoeabs.peaks (1.82, 8.12, 117.46 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HB ILE 39 + H ILE 39 OK 99 100 100 99 2.5-2.6 1969=65, 2.9/756=44...(21) HB2 PRO 74 - H ILE 39 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 755 from nnoeabs.peaks (0.89, 8.12, 117.46 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 39 + H ILE 39 OK 100 100 100 100 3.8-3.8 2.1/754=73, 1976=68...(20) QD1 ILE 39 + H ILE 39 OK 65 65 100 100 3.9-4.0 2.1/756=69, 2.1/757=62...(17) QD1 ILE 51 - H ILE 39 far 0 93 0 - 9.7-10.1 Violated in 20 structures by 0.19 A. Peak 756 from nnoeabs.peaks (1.69, 8.12, 117.46 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 39 + H ILE 39 OK 100 100 100 100 2.5-2.6 1983=80, 1.8/757=61...(18) HB ILE 40 - H ILE 39 far 0 97 0 - 6.6-6.8 QB ALA 79 - H ILE 39 far 0 73 0 - 7.0-7.5 HD3 LYS 35 - H ILE 39 far 0 99 0 - 9.1-10.4 HD2 LYS 77 - H ILE 39 far 0 97 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 757 from nnoeabs.peaks (1.28, 8.12, 117.46 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 39 + H ILE 39 OK 100 100 100 100 3.4-3.5 1990=90, 1.8/756=78...(16) HG3 LYS 35 - H ILE 39 far 0 85 0 - 7.6-8.2 HG12 ILE 16 - H ILE 39 far 0 100 0 - 9.6-12.4 Violated in 20 structures by 0.11 A. Peak 758 from nnoeabs.peaks (0.91, 8.12, 117.46 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 39 + H ILE 39 OK 100 100 100 100 3.9-4.0 2.1/756=72, 1997=69...(17) QG2 ILE 39 + H ILE 39 OK 65 65 100 100 3.8-3.8 2.1/754=76, 4.0=58...(19) Violated in 20 structures by 0.10 A. Peak 759 from nnoeabs.peaks (8.71, 8.71, 131.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + H ILE 40 OK 100 100 - 100 Peak 760 from nnoeabs.peaks (3.79, 8.71, 131.84 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + H ILE 40 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 761 from nnoeabs.peaks (1.68, 8.71, 131.84 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.99: * HB ILE 40 + H ILE 40 OK 99 100 100 99 2.5-2.6 2011=65, 2.1/2018=50...(12) HG12 ILE 39 - H ILE 40 far 0 97 0 - 5.1-5.2 HD3 LYS 35 - H ILE 40 far 0 100 0 - 6.6-8.3 QB ALA 79 - H ILE 40 far 0 93 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 762 from nnoeabs.peaks (0.82, 8.71, 131.84 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 40 + H ILE 40 OK 100 100 100 100 3.8-3.8 2018=100, 2.1/761=90...(14) QG1 VAL 30 - H ILE 40 far 0 71 0 - 8.5-9.1 QG2 ILE 16 - H ILE 40 far 0 93 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 763 from nnoeabs.peaks (1.64, 8.71, 131.84 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 40 + H ILE 40 OK 100 100 100 100 2.7-2.9 2025=77, 2027/2011=57...(13) HD3 LYS 41 - H ILE 40 far 0 93 0 - 6.4-8.6 HD2 LYS 41 - H ILE 40 far 0 93 0 - 7.7-9.2 HB2 MET 50 - H ILE 40 far 0 97 0 - 7.9-8.4 QB ALA 79 - H ILE 40 far 0 63 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 764 from nnoeabs.peaks (0.53, 8.71, 131.84 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + H ILE 40 OK 100 100 100 100 4.0-4.1 2032=93, 1.8/763=86...(13) Violated in 20 structures by 0.34 A. Peak 765 from nnoeabs.peaks (0.75, 8.71, 131.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 40 + H ILE 40 OK 100 100 100 100 3.5-3.9 2.1/763=85, 2041/761=78...(12) Violated in 1 structures by 0.00 A. Peak 766 from nnoeabs.peaks (8.68, 8.68, 130.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 41 + H LYS 41 OK 100 100 - 100 Peak 767 from nnoeabs.peaks (4.06, 8.68, 130.16 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 41 + H LYS 41 OK 100 100 100 100 2.8-2.8 3.0=100 HA ILE 39 - H LYS 41 far 0 60 0 - 6.2-6.3 HA3 GLY 38 - H LYS 41 far 0 78 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 768 from nnoeabs.peaks (1.47, 8.68, 130.16 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 41 + H LYS 41 OK 100 100 100 100 3.3-3.5 1.8/769=69, 2056=52...(24) QB ALA 31 - H LYS 41 far 0 99 0 - 5.5-6.3 HB ILE 51 - H LYS 41 far 0 96 0 - 8.5-8.9 Violated in 20 structures by 0.17 A. Peak 769 from nnoeabs.peaks (1.20, 8.68, 130.16 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 41 + H LYS 41 OK 100 100 100 100 2.1-2.2 1.8/768=71, 2066=62...(22) HG13 ILE 16 - H LYS 41 far 0 76 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 770 from nnoeabs.peaks (1.40, 8.68, 130.16 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 41 + H LYS 41 OK 100 100 100 100 3.8-4.4 1.8/771=92, 2078/768=83...(21) Violated in 19 structures by 0.25 A. Peak 771 from nnoeabs.peaks (1.51, 8.68, 130.16 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 41 + H LYS 41 OK 100 100 100 100 3.4-3.6 2051/3.0=54, 3.0/769=52...(20) Violated in 20 structures by 0.19 A. Peak 773 from nnoeabs.peaks (1.63, 8.68, 130.16 ppm; 3.79 A): 4 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + H LYS 41 OK 100 100 100 100 2.5-5.1 3.0/771=67, 3.8/768=54...(27) HG12 ILE 40 + H LYS 41 OK 93 93 100 100 4.7-4.8 4159=86, 1.8/4160=66...(12) HD2 LYS 41 + H LYS 41 OK 75 100 75 100 4.0-5.7 3.0/771=67, 3.8/768=54...(24) HB2 MET 50 + H LYS 41 OK 70 73 100 96 3.9-4.4 1.8/5697=41, 5661/768=36...(13) QB ALA 76 - H LYS 41 far 0 68 0 - 6.4-7.6 Violated in 3 structures by 0.00 A. Peak 776 from nnoeabs.peaks (8.47, 8.47, 118.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 42 + H THR 42 OK 100 100 - 100 H THR 15 + H THR 15 OK 51 51 - 100 Peak 777 from nnoeabs.peaks (4.38, 8.47, 118.31 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 42 + H THR 42 OK 100 100 100 100 2.8-2.8 3.0=100 HA PRO 73 - H THR 15 far 0 51 0 - 5.1-5.9 HA ALA 98 - H THR 15 far 0 58 0 - 6.6-7.3 HA SER 11 - H THR 15 far 0 42 0 - 8.0-11.3 HA PRO 74 - H THR 15 far 0 40 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 778 from nnoeabs.peaks (3.73, 8.47, 118.31 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: * HB THR 42 + H THR 42 OK 99 100 100 99 3.1-3.1 2140=94, 2.1/779=53...(9) HB2 SER 69 - H THR 15 far 0 29 0 - 4.8-5.8 HB2 SER 69 - H THR 42 far 0 57 0 - 6.6-7.3 Violated in 1 structures by 0.00 A. Peak 779 from nnoeabs.peaks (0.88, 8.47, 118.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 42 + H THR 42 OK 100 100 100 100 3.5-3.8 2144=86, 2.1/778=77...(8) QG2 ILE 39 - H THR 42 far 0 97 0 - 6.1-6.3 QD1 ILE 51 - H THR 42 far 0 100 0 - 7.5-8.0 QG2 ILE 37 - H THR 15 far 0 35 0 - 9.4-10.2 QD1 ILE 51 - H THR 15 far 0 62 0 - 9.9-10.3 Violated in 18 structures by 0.17 A. Peak 780 from nnoeabs.peaks (8.81, 8.81, 124.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 43 + H ASN 43 OK 100 100 - 100 Peak 781 from nnoeabs.peaks (4.53, 8.81, 124.15 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 43 + H ASN 43 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 782 from nnoeabs.peaks (3.27, 8.81, 124.15 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 43 + H ASN 43 OK 99 100 100 99 2.4-2.7 2154=75, 1.8/783=64...(11) Violated in 0 structures by 0.00 A. Peak 783 from nnoeabs.peaks (2.55, 8.81, 124.15 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 43 + H ASN 43 OK 100 100 100 100 2.5-2.9 2160=93, 1.8/782=77...(11) Violated in 0 structures by 0.00 A. Peak 786 from nnoeabs.peaks (8.31, 8.31, 117.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 45 + H LYS 45 OK 100 100 - 100 Peak 787 from nnoeabs.peaks (4.24, 8.31, 117.32 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 45 + H LYS 45 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 788 from nnoeabs.peaks (1.95, 8.31, 117.32 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 45 + H LYS 45 OK 94 100 100 94 2.1-2.9 4.0=45, 3.0/790=35...(13) HB3 LYS 45 + H LYS 45 OK 94 100 100 94 2.2-3.6 4.0=45, 3.0/790=35...(13) Violated in 0 structures by 0.00 A. Peak 789 from nnoeabs.peaks (1.95, 8.31, 117.32 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 45 + H LYS 45 OK 94 100 100 94 2.1-2.9 4.0=45, 3.0/790=35...(13) * HB3 LYS 45 + H LYS 45 OK 94 100 100 94 2.2-3.6 4.0=45, 3.0/790=35...(13) Violated in 0 structures by 0.00 A. Peak 790 from nnoeabs.peaks (1.51, 8.31, 117.32 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 45 + H LYS 45 OK 100 100 100 100 2.2-4.2 1.8/791=65, 2277=59...(17) Violated in 3 structures by 0.02 A. Peak 791 from nnoeabs.peaks (1.40, 8.31, 117.32 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 45 + H LYS 45 OK 100 100 100 100 2.5-4.5 1.8/790=86, 2287=78...(15) HG2 LYS 41 - H LYS 45 far 0 100 0 - 9.9-11.7 Violated in 3 structures by 0.01 A. Peak 792 from nnoeabs.peaks (1.70, 8.31, 117.32 ppm; 4.66 A): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 45 + H LYS 45 OK 100 100 100 100 2.4-5.5 2.9/790=77, 2.9/791=70...(21) HD3 LYS 45 + H LYS 45 OK 100 100 100 100 3.4-5.9 2.9/790=77, 2.9/791=70...(21) HD2 LYS 44 + H LYS 45 OK 63 78 85 95 1.9-6.4 3.0/192=70, 3.8/189=32...(9) HD3 LYS 44 + H LYS 45 OK 46 81 60 95 2.5-6.6 3.0/192=70, 3.8/189=32...(9) Violated in 0 structures by 0.00 A. Peak 793 from nnoeabs.peaks (1.70, 8.31, 117.32 ppm; 4.72 A): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 45 + H LYS 45 OK 100 100 100 100 3.4-5.9 2.9/790=78, 2.9/791=71...(21) HD2 LYS 45 + H LYS 45 OK 100 100 100 100 2.4-5.5 2.9/790=78, 2.9/791=71...(21) HD2 LYS 44 + H LYS 45 OK 68 83 85 96 1.9-6.4 3.0/192=72, 3.8/189=33...(9) HD3 LYS 44 + H LYS 45 OK 53 85 65 96 2.5-6.6 3.0/192=72, 3.8/189=33...(9) Violated in 0 structures by 0.00 A. Peak 796 from nnoeabs.peaks (7.42, 7.42, 105.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 46 + H THR 46 OK 100 100 - 100 Peak 797 from nnoeabs.peaks (4.47, 7.42, 105.38 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 46 + H THR 46 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 798 from nnoeabs.peaks (4.39, 7.42, 105.38 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 46 + H THR 46 OK 100 100 100 100 3.5-3.9 4.1=90, 2.1/799=84...(6) HA THR 42 - H THR 46 far 0 96 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 799 from nnoeabs.peaks (1.13, 7.42, 105.38 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 46 + H THR 46 OK 99 100 100 99 2.2-3.0 2345=75, 2346/2.9=53...(13) Violated in 0 structures by 0.00 A. Peak 800 from nnoeabs.peaks (8.64, 8.64, 111.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H GLY 47 OK 100 100 - 100 Peak 801 from nnoeabs.peaks (3.67, 8.64, 111.48 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.99: * HA2 GLY 47 + H GLY 47 OK 99 100 100 99 2.4-3.0 3.0=96, 3.6/1097=35...(5) HD3 PRO 49 - H GLY 47 far 0 99 0 - 6.7-7.1 Violated in 8 structures by 0.02 A. Peak 802 from nnoeabs.peaks (4.18, 8.64, 111.48 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H GLY 47 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 803 from nnoeabs.peaks (7.66, 7.66, 118.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 48 + H GLN 48 OK 100 100 - 100 Peak 804 from nnoeabs.peaks (4.67, 7.66, 118.77 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 48 + H GLN 48 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 805 from nnoeabs.peaks (1.81, 7.66, 118.77 ppm; 3.02 A): 1 out of 1 assignment used, quality = 0.99: * HB2 GLN 48 + H GLN 48 OK 99 100 100 99 2.3-3.1 2363=60, 1.8/806=58...(12) Violated in 1 structures by 0.00 A. Peak 806 from nnoeabs.peaks (2.19, 7.66, 118.77 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 48 + H GLN 48 OK 100 100 100 100 3.5-3.7 1.8/805=80, 3.8=67...(9) HB2 PRO 49 - H GLN 48 far 0 71 0 - 6.9-7.1 Violated in 20 structures by 0.26 A. Peak 807 from nnoeabs.peaks (2.34, 7.66, 118.77 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + H GLN 48 OK 100 100 100 100 1.8-2.9 1.8/808=71, 2379=64...(12) Violated in 0 structures by 0.00 A. Peak 808 from nnoeabs.peaks (2.41, 7.66, 118.77 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLN 48 + H GLN 48 OK 99 100 100 99 2.5-3.7 1.8/807=69, 2387=55...(13) HG3 MET 50 - H GLN 48 far 0 57 0 - 7.2-7.9 Violated in 13 structures by 0.24 A. Peak 811 from nnoeabs.peaks (8.88, 8.88, 124.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + H MET 50 OK 100 100 - 100 Peak 812 from nnoeabs.peaks (4.43, 8.88, 124.20 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 50 + H MET 50 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 71 - H MET 50 far 0 95 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 813 from nnoeabs.peaks (1.65, 8.88, 124.20 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 50 + H MET 50 OK 100 100 100 100 2.3-2.5 2451=83, 1.8/2458=58...(17) HD3 LYS 41 - H MET 50 far 0 73 0 - 5.2-6.2 HD2 LYS 41 - H MET 50 far 0 73 0 - 6.8-7.3 HG12 ILE 40 - H MET 50 far 0 97 0 - 6.8-7.3 HG12 ILE 27 - H MET 50 far 0 99 0 - 8.7-10.1 QB ALA 79 - H MET 50 far 0 87 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 814 from nnoeabs.peaks (2.03, 8.88, 124.20 ppm; 3.47 A): 3 out of 4 assignments used, quality = 1.00: * HB3 MET 50 + H MET 50 OK 100 100 100 100 3.5-3.7 2458=91, 1.8/813=79...(18) QE MET 50 + H MET 50 OK 99 100 100 99 4.0-4.4 2479=61, 3.3/815=49...(18) HG2 PRO 49 + H MET 50 OK 66 71 100 94 4.2-4.7 3.8/214=49, 2.3/220=35...(12) HB2 LYS 35 - H MET 50 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 815 from nnoeabs.peaks (2.27, 8.88, 124.20 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + H MET 50 OK 100 100 100 100 2.6-3.7 2465=86, 1.8/2472=61...(18) HG2 GLU 28 - H MET 50 far 0 97 0 - 7.9-11.4 Violated in 1 structures by 0.01 A. Peak 816 from nnoeabs.peaks (2.38, 8.88, 124.20 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + H MET 50 OK 100 100 100 100 2.6-4.1 2472=100, 1.8/815=87...(18) HG3 GLN 48 - H MET 50 far 0 57 0 - 6.8-8.7 HB3 ASP 71 - H MET 50 far 0 100 0 - 7.0-7.9 Violated in 11 structures by 0.04 A. Peak 817 from nnoeabs.peaks (2.03, 8.88, 124.20 ppm; 3.48 A): 3 out of 4 assignments used, quality = 1.00: HB3 MET 50 + H MET 50 OK 100 100 100 100 3.5-3.7 2458=92, 1.8/813=80...(18) * QE MET 50 + H MET 50 OK 99 100 100 99 4.0-4.4 2479=62, 3.3/815=50...(18) HG2 PRO 49 + H MET 50 OK 55 60 100 92 4.2-4.7 3.8/214=49, 2.3/220=35...(12) HB2 LYS 35 - H MET 50 far 0 87 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 818 from nnoeabs.peaks (7.71, 7.71, 126.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + H ILE 51 OK 100 100 - 100 Peak 819 from nnoeabs.peaks (4.80, 7.71, 126.17 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 51 + H ILE 51 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 70 - H ILE 51 far 0 92 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 820 from nnoeabs.peaks (1.46, 7.71, 126.17 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 51 + H ILE 51 OK 99 100 100 99 2.7-2.9 2493=66, 2.1/821=44...(16) HG13 ILE 51 + H ILE 51 OK 64 73 90 96 3.1-4.7 2.1/824=42, 3.0/2493=40...(15) QB ALA 31 - H ILE 51 far 0 99 0 - 5.5-6.3 QG2 THR 67 - H ILE 51 far 0 100 0 - 6.8-8.3 HB2 LYS 41 - H ILE 51 far 0 96 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 821 from nnoeabs.peaks (0.72, 7.71, 126.17 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + H ILE 51 OK 100 100 100 100 3.8-3.9 4.0=80, 2.1/2493=74...(15) Violated in 20 structures by 0.21 A. Peak 822 from nnoeabs.peaks (1.02, 7.71, 126.17 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 51 + H ILE 51 OK 100 100 100 100 3.5-4.6 2.1/824=78, 1.8/2514=73...(10) QD1 LEU 62 - H ILE 51 far 0 87 0 - 9.9-10.8 Violated in 18 structures by 0.18 A. Peak 823 from nnoeabs.peaks (1.43, 7.71, 126.17 ppm; 2.98 A): 2 out of 3 assignments used, quality = 0.97: * HG13 ILE 51 + H ILE 51 OK 88 100 90 98 3.1-4.7 2.1/824=42, 3.0/2493=40...(15) HB ILE 51 + H ILE 51 OK 71 73 100 97 2.7-2.9 3.8=47, 2.1/821=45...(16) QG2 THR 67 - H ILE 51 far 0 85 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 824 from nnoeabs.peaks (0.87, 7.71, 126.17 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 51 + H ILE 51 OK 100 100 100 100 3.8-4.2 2521=76, 2524/821=65...(15) QG2 VAL 30 - H ILE 51 far 0 71 0 - 7.0-8.0 QG2 THR 42 - H ILE 51 far 0 100 0 - 7.1-7.8 Violated in 20 structures by 0.35 A. Peak 825 from nnoeabs.peaks (8.37, 8.37, 124.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + H ASN 52 OK 100 100 - 100 Peak 826 from nnoeabs.peaks (4.93, 8.37, 124.78 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 52 + H ASN 52 OK 100 100 100 100 2.9-2.9 2.9=100 HA VAL 18 - H ASN 52 far 0 76 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 827 from nnoeabs.peaks (2.59, 8.37, 124.78 ppm; 3.01 A): 2 out of 2 assignments used, quality = 0.99: * HB2 ASN 52 + H ASN 52 OK 91 100 100 91 2.4-3.0 4.0=42, 1.8/2540=30...(12) HB3 ASN 52 + H ASN 52 OK 91 100 100 91 3.5-3.9 4.0=42, 1.8/2534=30...(12) Violated in 0 structures by 0.00 A. Peak 828 from nnoeabs.peaks (2.60, 8.37, 124.78 ppm; 3.01 A): 2 out of 2 assignments used, quality = 0.99: * HB3 ASN 52 + H ASN 52 OK 91 100 100 91 3.5-3.9 4.0=42, 1.8/2534=30...(12) HB2 ASN 52 + H ASN 52 OK 91 100 100 91 2.4-3.0 4.0=42, 1.8/2540=30...(12) Violated in 0 structures by 0.00 A. Peak 831 from nnoeabs.peaks (8.58, 8.58, 122.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + H LEU 53 OK 100 100 - 100 Peak 832 from nnoeabs.peaks (4.70, 8.58, 122.33 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 53 + H LEU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 26 - H LEU 53 far 0 89 0 - 6.6-7.6 HB THR 26 - H LEU 53 far 0 89 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 833 from nnoeabs.peaks (1.72, 8.58, 122.33 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 53 + H LEU 53 OK 99 100 100 99 2.3-2.5 2553=64, 1.8/834=58...(12) Violated in 0 structures by 0.00 A. Peak 834 from nnoeabs.peaks (1.39, 8.58, 122.33 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + H LEU 53 OK 100 100 100 100 3.6-3.6 1.8/833=82, 2560=70...(12) Violated in 20 structures by 0.10 A. Peak 835 from nnoeabs.peaks (1.50, 8.58, 122.33 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 53 + H LEU 53 OK 99 100 100 99 2.6-2.9 2.1/837=54, 3.0/833=54...(14) HB3 LEU 62 - H LEU 53 far 0 65 0 - 7.9-8.6 HB3 LYS 63 - H LEU 53 far 0 57 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 836 from nnoeabs.peaks (0.61, 8.58, 122.33 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + H LEU 53 OK 100 100 100 100 3.4-3.8 2.1/835=85, 2574=81...(17) Violated in 0 structures by 0.00 A. Peak 837 from nnoeabs.peaks (0.77, 8.58, 122.33 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 53 + H LEU 53 OK 100 100 100 100 3.8-4.0 2.1/835=78, 3.1/833=64...(15) QG1 VAL 25 - H LEU 53 far 0 76 0 - 5.8-6.6 Violated in 20 structures by 0.21 A. Peak 838 from nnoeabs.peaks (7.64, 7.64, 121.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + H TYR 54 OK 100 100 - 100 Peak 839 from nnoeabs.peaks (4.77, 7.64, 121.87 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 54 + H TYR 54 OK 100 100 100 100 2.8-2.8 2.9=100 HA THR 55 - H TYR 54 far 0 65 0 - 5.4-5.5 HA GLN 19 - H TYR 54 far 0 95 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 840 from nnoeabs.peaks (2.83, 7.64, 121.87 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TYR 54 + H TYR 54 OK 99 100 100 99 2.2-3.5 4.1=79, 1.8/841=67...(6) HB2 PHE 17 - H TYR 54 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 841 from nnoeabs.peaks (3.16, 7.64, 121.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 54 + H TYR 54 OK 100 100 100 100 2.2-3.5 4.1=98, 1.8/840=82...(7) Violated in 0 structures by 0.00 A. Peak 844 from nnoeabs.peaks (6.85, 7.64, 121.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 54 + H TYR 54 OK 100 100 100 100 4.5-4.9 2.2/845=94, 2620=83...(10) H VAL 25 - H TYR 54 far 0 99 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 845 from nnoeabs.peaks (7.18, 7.64, 121.87 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 54 + H TYR 54 OK 100 100 100 100 2.1-2.6 4693=76, 2.5/840=68...(11) Violated in 0 structures by 0.00 A. Peak 846 from nnoeabs.peaks (8.94, 8.94, 123.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 56 + H ASP 56 OK 100 100 - 100 H ALA 66 + H ALA 66 OK 41 41 - 100 Peak 847 from nnoeabs.peaks (4.62, 8.94, 123.86 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 56 + H ASP 56 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 848 from nnoeabs.peaks (3.07, 8.94, 123.86 ppm; 3.15 A): 1 out of 1 assignment used, quality = 0.96: * HB2 ASP 56 + H ASP 56 OK 96 100 100 96 2.8-3.4 1.8/849=69, 2649=68...(5) Violated in 1 structures by 0.01 A. Peak 849 from nnoeabs.peaks (2.44, 8.94, 123.86 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 56 + H ASP 56 OK 96 100 100 96 2.1-2.3 2653=73, 1.8/848=69...(9) Violated in 0 structures by 0.00 A. Peak 850 from nnoeabs.peaks (8.56, 8.56, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + H GLU 58 OK 100 100 - 100 Peak 851 from nnoeabs.peaks (4.26, 8.56, 117.38 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 58 + H GLU 58 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 63 - H GLU 58 far 0 99 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 852 from nnoeabs.peaks (2.13, 8.56, 117.38 ppm; 3.02 A): 2 out of 2 assignments used, quality = 0.99: * HB2 GLU 58 + H GLU 58 OK 97 100 100 97 2.7-3.6 2712=55, 1.8/2718=47...(10) HB3 GLU 58 + H GLU 58 OK 68 71 100 96 2.7-3.8 1.8/2712=49, 4.0=43...(10) Violated in 0 structures by 0.00 A. Peak 853 from nnoeabs.peaks (2.16, 8.56, 117.38 ppm; 2.90 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLU 58 + H GLU 58 OK 96 100 100 96 2.7-3.8 2718=45, 1.8/2712=45...(10) HB2 GLU 58 + H GLU 58 OK 66 71 100 94 2.7-3.6 1.8/2718=42, 4.0=38...(10) Violated in 0 structures by 0.00 A. Peak 854 from nnoeabs.peaks (2.24, 8.56, 117.38 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 58 + H GLU 58 OK 100 100 100 100 1.9-2.6 1.8/855=73, 2724=66...(10) Violated in 0 structures by 0.00 A. Peak 855 from nnoeabs.peaks (2.31, 8.56, 117.38 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 58 + H GLU 58 OK 100 100 100 100 2.2-3.6 1.8/854=72, 2730=64...(11) Violated in 7 structures by 0.01 A. Peak 856 from nnoeabs.peaks (8.06, 8.06, 106.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + H THR 59 OK 100 100 - 100 Peak 857 from nnoeabs.peaks (4.43, 8.06, 106.71 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 59 + H THR 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 858 from nnoeabs.peaks (4.32, 8.06, 106.71 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 59 + H THR 59 OK 100 100 100 100 3.5-3.9 4.0=94, 2.1/859=90...(7) HA LYS 61 - H THR 59 far 0 60 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 859 from nnoeabs.peaks (1.22, 8.06, 106.71 ppm; 3.02 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 59 + H THR 59 OK 99 100 100 99 1.9-2.5 2744=65, 2745/3.0=46...(12) Violated in 0 structures by 0.00 A. Peak 860 from nnoeabs.peaks (8.43, 8.43, 111.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + H GLY 60 OK 100 100 - 100 Peak 861 from nnoeabs.peaks (3.77, 8.43, 111.14 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 60 + H GLY 60 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 862 from nnoeabs.peaks (4.18, 8.43, 111.14 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 60 + H GLY 60 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 863 from nnoeabs.peaks (7.76, 7.76, 119.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 61 + H LYS 61 OK 100 100 - 100 H ASN 91 + H ASN 91 OK 54 54 - 100 Peak 864 from nnoeabs.peaks (4.35, 7.76, 119.54 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 61 + H LYS 61 OK 100 100 100 100 2.8-2.9 2.9=100 HB THR 59 + H LYS 61 OK 51 60 100 85 3.3-4.5 2.1/5943=39, 4.4/1104=30...(9) HA LEU 62 - H LYS 61 far 0 97 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 865 from nnoeabs.peaks (1.84, 7.76, 119.54 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 61 + H LYS 61 OK 100 100 100 100 2.1-3.7 3.6=96, 1.8/866=71...(16) HG LEU 62 - H LYS 61 far 0 65 0 - 6.6-6.9 HB2 PRO 92 - H ASN 91 far 0 27 0 - 6.9-7.1 Violated in 3 structures by 0.01 A. Peak 866 from nnoeabs.peaks (1.66, 7.76, 119.54 ppm; 3.02 A): 2 out of 6 assignments used, quality = 0.98: * HB3 LYS 61 + H LYS 61 OK 97 100 100 97 2.1-3.6 3.6=58, 1.8/865=52...(19) HD2 LYS 61 + H LYS 61 OK 21 76 30 92 2.9-5.7 3.9/865=30, 3.0/867=24...(21) HD3 LYS 61 - H LYS 61 poor 15 76 20 - 1.9-5.6 HD3 LYS 63 - H LYS 61 far 0 76 0 - 5.0-9.7 HG3 ARG 57 - H LYS 61 far 0 78 0 - 7.7-9.4 HG2 ARG 57 - H LYS 61 far 0 73 0 - 7.8-9.8 Violated in 5 structures by 0.05 A. Peak 867 from nnoeabs.peaks (1.42, 7.76, 119.54 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 61 + H LYS 61 OK 98 100 100 98 2.4-4.1 3.0/866=40, 3.0/865=40...(23) HG3 LYS 61 + H LYS 61 OK 98 100 100 98 2.7-4.3 3.0/866=40, 3.0/865=40...(23) HG3 LYS 63 - H LYS 61 far 0 95 0 - 5.7-8.4 HG2 LYS 63 - H LYS 61 far 0 95 0 - 6.5-8.3 HD3 LYS 86 - H ASN 91 far 0 56 0 - 8.3-10.3 Violated in 11 structures by 0.08 A. Peak 868 from nnoeabs.peaks (1.42, 7.76, 119.54 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 61 + H LYS 61 OK 98 100 100 98 2.4-4.1 3.0/866=40, 3.0/865=40...(23) * HG3 LYS 61 + H LYS 61 OK 98 100 100 98 2.7-4.3 3.0/866=40, 3.0/865=40...(23) HG3 LYS 63 - H LYS 61 far 0 96 0 - 5.7-8.4 HG2 LYS 63 - H LYS 61 far 0 96 0 - 6.5-8.3 HD3 LYS 86 - H ASN 91 far 0 56 0 - 8.3-10.3 Violated in 11 structures by 0.08 A. Peak 869 from nnoeabs.peaks (1.68, 7.76, 119.54 ppm; 3.15 A): 3 out of 6 assignments used, quality = 0.87: HB3 LYS 61 + H LYS 61 OK 75 76 100 98 2.1-3.6 3.6=65, 1.8/865=57...(19) * HD2 LYS 61 + H LYS 61 OK 33 100 35 94 2.9-5.7 3.9/865=33, 3.0/867=26...(22) HD3 LYS 61 + H LYS 61 OK 24 100 25 94 1.9-5.6 3.9/865=33, 3.0/867=26...(22) HD3 LYS 63 - H LYS 61 far 0 100 0 - 5.0-9.7 HG3 ARG 57 - H LYS 61 far 0 100 0 - 7.7-9.4 HG2 ARG 57 - H LYS 61 far 0 100 0 - 7.8-9.8 Violated in 4 structures by 0.01 A. Peak 870 from nnoeabs.peaks (1.68, 7.76, 119.54 ppm; 3.15 A): 3 out of 6 assignments used, quality = 0.87: HB3 LYS 61 + H LYS 61 OK 75 76 100 98 2.1-3.6 3.6=65, 1.8/865=57...(19) HD2 LYS 61 + H LYS 61 OK 33 100 35 94 2.9-5.7 3.9/865=33, 3.0/867=26...(22) * HD3 LYS 61 + H LYS 61 OK 24 100 25 94 1.9-5.6 3.9/865=33, 3.0/867=26...(22) HD3 LYS 63 - H LYS 61 far 0 100 0 - 5.0-9.7 HG3 ARG 57 - H LYS 61 far 0 100 0 - 7.7-9.4 HG2 ARG 57 - H LYS 61 far 0 100 0 - 7.8-9.8 Violated in 4 structures by 0.01 A. Peak 872 from nnoeabs.peaks (3.00, 7.76, 119.54 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + H LYS 61 OK 100 100 100 100 3.7-5.1 2834=69, 5913/5924=56...(16) HE2 LYS 61 + H LYS 61 OK 57 60 95 100 4.4-6.3 1.8/2834=64, 5.0/865=53...(16) HE2 LYS 63 - H LYS 61 far 7 71 10 - 5.5-10.3 HE3 LYS 63 - H LYS 61 far 0 73 0 - 6.4-9.4 Violated in 1 structures by 0.00 A. Peak 873 from nnoeabs.peaks (8.77, 8.77, 122.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 874 from nnoeabs.peaks (4.36, 8.77, 122.41 ppm; 2.67 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + H LEU 62 OK 97 100 100 97 2.8-2.9 3.0=74, 3.0/875=37...(11) HA LYS 61 + H LEU 62 OK 87 97 100 90 2.2-2.6 4245=49, 3.0/4246=28...(13) Violated in 0 structures by 0.00 A. Peak 875 from nnoeabs.peaks (1.89, 8.77, 122.41 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 62 + H LEU 62 OK 99 100 100 99 2.2-2.3 2851=62, 1.8/876=55...(13) HB2 LYS 63 - H LEU 62 far 0 97 0 - 6.7-7.7 HB2 ARG 57 - H LEU 62 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 876 from nnoeabs.peaks (1.53, 8.77, 122.41 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 62 + H LEU 62 OK 100 100 100 100 3.5-3.5 3.6=85, 1.8/875=83...(13) HB3 LYS 63 - H LEU 62 far 0 100 0 - 6.6-7.7 HG LEU 53 - H LEU 62 far 0 65 0 - 9.6-10.2 Violated in 20 structures by 0.06 A. Peak 877 from nnoeabs.peaks (1.81, 8.77, 122.41 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 62 + H LEU 62 OK 99 100 100 99 2.8-2.9 2865=70, 2.1/879=48...(13) HB2 LYS 61 + H LEU 62 OK 59 65 100 91 2.1-4.1 1.8/4247=37, 4.4=31...(12) HB3 GLU 65 - H LEU 62 far 0 95 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 878 from nnoeabs.peaks (0.84, 8.77, 122.41 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.7-3.8 2872=91, 2.1/2865=74...(11) QG2 VAL 25 - H LEU 62 far 0 83 0 - 8.3-8.9 QG2 VAL 30 - H LEU 62 far 0 98 0 - 9.7-10.3 Violated in 20 structures by 0.12 A. Peak 879 from nnoeabs.peaks (1.00, 8.77, 122.41 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + H LEU 62 OK 100 100 100 100 3.8-3.9 2.1/2865=71, 2879=66...(13) Violated in 20 structures by 0.28 A. Peak 880 from nnoeabs.peaks (8.00, 8.00, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 63 + H LYS 63 OK 100 100 - 100 Peak 881 from nnoeabs.peaks (4.27, 8.00, 118.02 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 63 + H LYS 63 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 882 from nnoeabs.peaks (1.88, 8.00, 118.02 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 63 + H LYS 63 OK 99 100 100 99 2.3-3.8 2896=70, 1.8/2906=63...(18) HB2 LEU 62 + H LYS 63 OK 96 97 100 99 3.7-4.2 3.0/282=63, 3.1/286=49...(12) HB2 ARG 57 - H LYS 63 far 0 95 0 - 8.1-11.4 HB3 ARG 57 - H LYS 63 far 0 95 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 883 from nnoeabs.peaks (1.53, 8.00, 118.02 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + H LYS 63 OK 98 100 100 98 2.3-2.9 3.0/282=54, 3.1/286=41...(14) * HB3 LYS 63 + H LYS 63 OK 98 100 100 98 2.3-3.7 2906=61, 1.8/2896=49...(19) HG LEU 53 - H LYS 63 far 0 57 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 884 from nnoeabs.peaks (1.43, 8.00, 118.02 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 63 + H LYS 63 OK 99 100 100 99 2.2-4.1 2.9/2906=42, 2.9/2896=40...(27) * HG2 LYS 63 + H LYS 63 OK 99 100 100 99 2.3-4.5 2.9/2906=42, 2.9/2896=40...(26) HG3 LYS 61 - H LYS 63 far 0 96 0 - 5.0-8.7 HG2 LYS 61 - H LYS 63 far 0 95 0 - 5.3-8.6 QG2 THR 67 - H LYS 63 far 0 85 0 - 8.7-9.2 Violated in 15 structures by 0.04 A. Peak 885 from nnoeabs.peaks (1.43, 8.00, 118.02 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 63 + H LYS 63 OK 99 100 100 99 2.2-4.1 2.9/2906=42, 2.9/2896=40...(27) HG2 LYS 63 + H LYS 63 OK 99 100 100 99 2.3-4.5 2.9/2906=42, 2.9/2896=40...(26) HG3 LYS 61 - H LYS 63 far 0 96 0 - 5.0-8.7 HG2 LYS 61 - H LYS 63 far 0 95 0 - 5.3-8.6 QG2 THR 67 - H LYS 63 far 0 85 0 - 8.7-9.2 Violated in 15 structures by 0.04 A. Peak 886 from nnoeabs.peaks (1.59, 8.00, 118.02 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 63 + H LYS 63 OK 100 100 100 100 3.4-4.5 1.8/887=70, 2936=67...(23) Violated in 7 structures by 0.02 A. Peak 887 from nnoeabs.peaks (1.68, 8.00, 118.02 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 63 + H LYS 63 OK 100 100 100 100 3.6-4.8 1.8/886=85, 2893/3.0=68...(28) HB3 LYS 61 - H LYS 63 poor 19 76 25 - 6.1-7.6 HD2 LYS 61 - H LYS 63 far 0 100 0 - 6.6-9.8 HD3 LYS 61 - H LYS 63 far 0 100 0 - 6.8-9.3 HG2 ARG 57 - H LYS 63 far 0 100 0 - 8.9-12.3 Violated in 3 structures by 0.02 A. Peak 890 from nnoeabs.peaks (8.33, 8.33, 108.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 64 + H GLY 64 OK 100 100 - 100 Peak 891 from nnoeabs.peaks (3.74, 8.33, 108.30 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 64 + H GLY 64 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 20 - H GLY 64 far 0 99 0 - 6.8-8.8 HA2 GLY 60 - H GLY 64 far 0 78 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 892 from nnoeabs.peaks (4.24, 8.33, 108.30 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 64 + H GLY 64 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 893 from nnoeabs.peaks (7.15, 7.15, 115.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 65 + H GLU 65 OK 100 100 - 100 Peak 894 from nnoeabs.peaks (5.51, 7.15, 115.91 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + H GLU 65 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 895 from nnoeabs.peaks (1.98, 7.15, 115.91 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 65 + H GLU 65 OK 100 100 100 100 2.4-3.8 3.7=100 HG2 GLN 19 + H GLU 65 OK 38 100 40 95 4.6-8.0 4738/3.0=54, ~4739=29...(12) HB VAL 25 - H GLU 65 far 0 90 0 - 6.3-7.3 HB2 GLU 23 - H GLU 65 far 0 63 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 896 from nnoeabs.peaks (1.82, 7.15, 115.91 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 65 + H GLU 65 OK 100 100 100 100 2.9-3.9 3.7=100 HG LEU 62 - H GLU 65 far 0 95 0 - 6.5-7.1 HB2 LYS 61 - H GLU 65 far 0 93 0 - 8.6-10.2 HB ILE 93 - H GLU 65 far 0 90 0 - 8.7-9.6 HB2 LYS 94 - H GLU 65 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 897 from nnoeabs.peaks (2.19, 7.15, 115.91 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 65 + H GLU 65 OK 100 100 100 100 2.0-4.2 4.8=89, 2986/3.0=79...(11) HB2 PHE 88 - H GLU 65 far 0 92 0 - 9.6-10.9 HB VAL 30 - H GLU 65 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 898 from nnoeabs.peaks (2.14, 7.15, 115.91 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 65 + H GLU 65 OK 100 100 100 100 2.2-4.8 4.8=97, 1.8/897=82...(8) HB2 GLN 19 + H GLU 65 OK 43 73 60 98 5.0-7.2 ~6005=43, 4739/3.0=40...(12) Violated in 0 structures by 0.00 A. Peak 899 from nnoeabs.peaks (8.92, 8.92, 123.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 66 + H ALA 66 OK 100 100 - 100 H ASP 56 + H ASP 56 OK 41 41 - 100 Peak 900 from nnoeabs.peaks (5.59, 8.92, 123.68 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 66 + H ALA 66 OK 100 100 100 100 2.8-2.8 3.0=100 HA ALA 66 - H ASP 56 far 0 62 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 901 from nnoeabs.peaks (0.96, 8.92, 123.68 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 66 + H ALA 66 OK 100 100 100 100 2.9-2.9 2.9=100 QG1 VAL 95 - H ALA 66 far 0 83 0 - 6.4-7.0 QD1 ILE 27 - H ALA 66 far 0 96 0 - 7.3-9.8 QB ALA 66 - H ASP 56 far 0 62 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 902 from nnoeabs.peaks (8.43, 8.43, 108.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 67 + H THR 67 OK 100 100 - 100 Peak 903 from nnoeabs.peaks (5.75, 8.43, 108.09 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 67 + H THR 67 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 904 from nnoeabs.peaks (4.10, 8.43, 108.09 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 67 + H THR 67 OK 100 100 100 100 3.7-3.8 3.9=100 HB THR 15 - H THR 67 far 0 60 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 905 from nnoeabs.peaks (1.45, 8.43, 108.09 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 67 + H THR 67 OK 100 100 100 100 2.1-3.1 3026=100, 3027/3.0=66...(17) HG13 ILE 51 - H THR 67 far 4 85 5 - 4.9-7.2 HB ILE 51 - H THR 67 far 0 100 0 - 5.6-6.3 QB ALA 31 - H THR 67 far 0 97 0 - 7.9-8.9 HG3 LYS 63 - H THR 67 far 0 85 0 - 9.5-11.9 HG2 LYS 63 - H THR 67 far 0 85 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 906 from nnoeabs.peaks (8.09, 8.09, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + H VAL 68 OK 100 100 - 100 Peak 907 from nnoeabs.peaks (4.25, 8.09, 119.93 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 68 + H VAL 68 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 79 - H VAL 68 far 0 78 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 908 from nnoeabs.peaks (1.35, 8.09, 119.93 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.98: * HB VAL 68 + H VAL 68 OK 98 100 100 98 2.5-3.0 2.1/909=67, 4.0=61...(11) Violated in 0 structures by 0.00 A. Peak 909 from nnoeabs.peaks (0.29, 8.09, 119.93 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * QG2 VAL 68 + H VAL 68 OK 99 100 100 99 2.3-3.3 3040=71, 2.1/908=63...(19) QD1 LEU 21 - H VAL 68 far 0 93 0 - 5.6-6.7 Violated in 1 structures by 0.00 A. Peak 910 from nnoeabs.peaks (0.01, 8.09, 119.93 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + H VAL 68 OK 100 100 100 100 3.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 911 from nnoeabs.peaks (7.68, 7.68, 121.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + H SER 69 OK 100 100 - 100 Peak 912 from nnoeabs.peaks (5.24, 7.68, 121.55 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 69 + H SER 69 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 913 from nnoeabs.peaks (3.70, 7.68, 121.55 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 69 + H SER 69 OK 100 100 100 100 2.9-3.8 3054=86, 1.8/914=83...(11) HB THR 42 - H SER 69 far 0 57 0 - 8.9-9.8 Violated in 9 structures by 0.02 A. Peak 914 from nnoeabs.peaks (3.63, 7.68, 121.55 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 69 + H SER 69 OK 99 100 100 99 2.5-3.0 3058=67, 1.8/913=61...(12) Violated in 0 structures by 0.00 A. Peak 915 from nnoeabs.peaks (8.96, 8.96, 122.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 70 + H PHE 70 OK 100 100 - 100 Peak 916 from nnoeabs.peaks (4.82, 8.96, 122.57 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 70 + H PHE 70 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 51 - H PHE 70 far 0 92 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 917 from nnoeabs.peaks (3.44, 8.96, 122.57 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 70 + H PHE 70 OK 100 100 100 100 3.5-3.7 1.8/918=82, 4.1=76...(12) HB2 PHE 34 - H PHE 70 far 0 81 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 918 from nnoeabs.peaks (2.78, 8.96, 122.57 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.98: * HB3 PHE 70 + H PHE 70 OK 98 100 100 98 2.3-2.6 1.8/917=62, 2.5/922=58...(13) HB3 PHE 34 - H PHE 70 far 0 99 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 922 from nnoeabs.peaks (7.05, 8.96, 122.57 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 70 + H PHE 70 OK 99 100 100 99 1.9-2.4 2.5/918=63, 2.5/917=56...(17) Violated in 0 structures by 0.00 A. Peak 923 from nnoeabs.peaks (8.45, 8.45, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 71 + H ASP 71 OK 100 100 - 100 Peak 924 from nnoeabs.peaks (4.41, 8.45, 119.98 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 71 + H ASP 71 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 73 - H ASP 71 far 0 90 0 - 7.0-7.3 HA MET 50 - H ASP 71 far 0 95 0 - 9.3-10.0 HA PRO 74 - H ASP 71 far 0 98 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 925 from nnoeabs.peaks (2.59, 8.45, 119.98 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASP 71 + H ASP 71 OK 99 100 100 99 2.5-2.7 1.8/926=79, 3.9=57...(16) Violated in 0 structures by 0.00 A. Peak 926 from nnoeabs.peaks (2.38, 8.45, 119.98 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.97: * HB3 ASP 71 + H ASP 71 OK 97 100 100 97 2.4-2.6 1.8/925=59, 3118=51...(19) HG3 MET 50 - H ASP 71 far 0 100 0 - 8.1-10.0 HG2 PRO 73 - H ASP 71 far 0 83 0 - 9.0-9.3 HB3 PRO 74 - H ASP 71 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 927 from nnoeabs.peaks (8.48, 8.48, 116.74 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ASP 72 + H ASP 72 OK 100 100 - 100 H TRP 82 + H TRP 82 OK 36 36 - 100 H ILE 93 + H ILE 93 OK 30 30 - 100 Peak 928 from nnoeabs.peaks (5.39, 8.48, 116.74 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 72 + H ASP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 929 from nnoeabs.peaks (2.82, 8.48, 116.74 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASP 72 + H ASP 72 OK 95 100 100 95 2.9-3.0 3126=67, 1.8/3130=58...(9) HB3 TYR 33 - H ILE 93 far 0 43 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 930 from nnoeabs.peaks (2.72, 8.48, 116.74 ppm; 3.41 A): 2 out of 3 assignments used, quality = 0.98: * HB3 ASP 72 + H ASP 72 OK 97 100 100 97 3.7-3.9 1.8/929=73, 3130=72...(7) HB2 ASP 81 + H TRP 82 OK 42 45 100 94 3.2-3.8 4329=61, 1.8/4330=54...(7) HB3 ASN 13 - H ASP 72 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 931 from nnoeabs.peaks (8.06, 8.06, 114.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + H SER 75 OK 100 100 - 100 Peak 932 from nnoeabs.peaks (4.02, 8.06, 114.38 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + H SER 75 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 933 from nnoeabs.peaks (3.04, 8.06, 114.38 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: * HB2 SER 75 + H SER 75 OK 98 100 100 98 2.6-3.6 4.0=70, 1.8/3240=62...(8) Violated in 4 structures by 0.00 A. Peak 934 from nnoeabs.peaks (3.88, 8.06, 114.38 ppm; 3.22 A): 2 out of 2 assignments used, quality = 0.99: * HB3 SER 75 + H SER 75 OK 96 100 100 96 2.2-3.5 1.8/933=60, 3240=54...(11) HD3 PRO 73 + H SER 75 OK 83 100 100 83 4.5-4.6 6323/341=32...(8) Violated in 6 structures by 0.03 A. Peak 935 from nnoeabs.peaks (7.44, 7.44, 122.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 76 + H ALA 76 OK 100 100 - 100 Peak 936 from nnoeabs.peaks (3.60, 7.44, 122.42 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + H ALA 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 937 from nnoeabs.peaks (1.60, 7.44, 122.42 ppm; 2.79 A): 1 out of 3 assignments used, quality = 0.97: * QB ALA 76 + H ALA 76 OK 97 100 100 97 2.0-2.1 2.9=86, 348/346=39...(13) HD3 LYS 41 - H ALA 76 far 0 68 0 - 7.8-12.6 HD2 LYS 41 - H ALA 76 far 0 68 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 938 from nnoeabs.peaks (7.20, 7.20, 116.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 77 + H LYS 77 OK 100 100 - 100 Peak 939 from nnoeabs.peaks (3.79, 7.20, 116.16 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 77 + H LYS 77 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 11 - H LYS 77 far 0 100 0 - 7.5-12.1 HA ILE 40 - H LYS 77 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 940 from nnoeabs.peaks (1.98, 7.20, 116.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 77 + H LYS 77 OK 99 100 100 99 2.1-3.6 3260=67, 1.8/941=66...(20) HG3 PRO 74 - H LYS 77 far 0 99 0 - 6.0-7.4 HG3 PRO 73 - H LYS 77 far 0 63 0 - 7.2-8.1 Violated in 6 structures by 0.18 A. Peak 941 from nnoeabs.peaks (2.11, 7.20, 116.16 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LYS 77 + H LYS 77 OK 99 100 100 99 2.6-3.2 1.8/940=70, 3270=69...(18) HG2 PRO 74 - H LYS 77 far 0 100 0 - 5.9-7.5 Violated in 3 structures by 0.02 A. Peak 942 from nnoeabs.peaks (1.57, 7.20, 116.16 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + H LYS 77 OK 99 100 100 99 2.0-4.5 2.9/940=50, 2.9/941=49...(23) HG3 LYS 77 + H LYS 77 OK 50 100 50 99 1.9-4.6 2.9/940=50, 2.9/941=49...(23) Violated in 14 structures by 0.60 A. Peak 943 from nnoeabs.peaks (1.57, 7.20, 116.16 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 77 + H LYS 77 OK 99 100 100 99 2.0-4.5 2.9/940=50, 2.9/941=49...(23) * HG3 LYS 77 + H LYS 77 OK 50 100 50 99 1.9-4.6 2.9/940=50, 2.9/941=49...(23) Violated in 14 structures by 0.60 A. Peak 944 from nnoeabs.peaks (1.70, 7.20, 116.16 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 77 + H LYS 77 OK 100 100 100 100 2.3-5.2 1.8/945=74, 3.7/940=69...(18) HB ILE 80 - H LYS 77 far 9 87 10 - 5.5-6.3 Violated in 6 structures by 0.22 A. Peak 945 from nnoeabs.peaks (1.87, 7.20, 116.16 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 77 + H LYS 77 OK 100 100 100 100 3.0-4.7 1.8/944=80, 3267/940=78...(19) HB ILE 16 - H LYS 77 far 0 98 0 - 6.7-7.3 HB ILE 37 - H LYS 77 far 0 96 0 - 8.1-9.0 Violated in 18 structures by 0.20 A. Peak 948 from nnoeabs.peaks (7.87, 7.87, 119.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + H ALA 78 OK 100 100 - 100 Peak 949 from nnoeabs.peaks (4.16, 7.87, 119.69 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 78 + H ALA 78 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 950 from nnoeabs.peaks (1.40, 7.87, 119.69 ppm; 2.62 A): 1 out of 1 assignment used, quality = 0.97: * QB ALA 78 + H ALA 78 OK 97 100 100 97 2.0-2.1 3343=74, 361/1119=35...(18) Violated in 0 structures by 0.00 A. Peak 951 from nnoeabs.peaks (8.12, 8.12, 120.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + H ALA 79 OK 100 100 - 100 Peak 952 from nnoeabs.peaks (4.27, 8.12, 120.33 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 79 + H ALA 79 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 953 from nnoeabs.peaks (1.67, 8.12, 120.33 ppm; 2.68 A): 1 out of 2 assignments used, quality = 0.98: * QB ALA 79 + H ALA 79 OK 98 100 100 98 2.0-2.2 2.9=77, 364/1120=33...(18) HG12 ILE 40 - H ALA 79 far 0 63 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 954 from nnoeabs.peaks (7.57, 7.57, 119.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H ILE 80 OK 100 100 - 100 Peak 955 from nnoeabs.peaks (3.42, 7.57, 119.63 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + H ILE 80 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 PHE 34 - H ILE 80 far 0 100 0 - 6.9-8.1 HB2 PHE 83 - H ILE 80 far 0 95 0 - 7.0-7.5 HB2 PHE 70 - H ILE 80 far 0 83 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 956 from nnoeabs.peaks (1.72, 7.57, 119.63 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HB ILE 80 + H ILE 80 OK 99 100 100 99 2.5-2.8 3359=61, 2.9/958=43...(17) HD2 LYS 77 - H ILE 80 far 4 87 5 - 4.0-7.2 Violated in 0 structures by 0.00 A. Peak 957 from nnoeabs.peaks (0.84, 7.57, 119.63 ppm; 3.16 A): 3 out of 6 assignments used, quality = 1.00: * QG2 ILE 80 + H ILE 80 OK 100 100 100 100 3.8-3.8 2.1/956=70, 3366=63...(18) QG2 ILE 16 + H ILE 80 OK 91 93 100 97 3.3-4.2 4586/960=35, 4588/958=35...(17) QG2 ILE 37 + H ILE 80 OK 41 100 45 91 4.4-5.1 5290/3.6=37, 5269/364=35...(16) QG1 VAL 18 - H ILE 80 far 0 68 0 - 7.1-8.0 QG1 VAL 30 - H ILE 80 far 0 100 0 - 8.8-9.6 QG2 ILE 40 - H ILE 80 far 0 63 0 - 9.7-10.7 Violated in 19 structures by 0.12 A. Peak 958 from nnoeabs.peaks (1.45, 7.57, 119.63 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + H ILE 80 OK 100 100 100 100 1.8-2.2 2.1/960=54, 3373=53...(14) HG3 LYS 94 - H ILE 80 far 0 97 0 - 9.7-12.2 QG2 THR 67 - H ILE 80 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 959 from nnoeabs.peaks (0.36, 7.57, 119.63 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + H ILE 80 OK 100 100 100 100 2.9-3.6 1.8/958=80, 2.1/960=65...(16) QD1 ILE 37 + H ILE 80 OK 30 90 35 95 4.4-5.4 5272/364=41, 6487/3.6=36...(16) Violated in 5 structures by 0.02 A. Peak 960 from nnoeabs.peaks (-0.18, 7.57, 119.63 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + H ILE 80 OK 100 100 100 100 3.4-3.5 3387=80, 2.1/958=75...(17) QD2 LEU 21 - H ILE 80 far 0 99 0 - 9.2-10.2 Violated in 15 structures by 0.03 A. Peak 961 from nnoeabs.peaks (7.96, 7.96, 117.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 81 + H ASP 81 OK 100 100 - 100 H ASP 84 + H ASP 84 OK 58 58 - 100 Peak 962 from nnoeabs.peaks (4.31, 7.96, 117.78 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 81 + H ASP 81 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 81 + H ASP 84 OK 31 59 75 70 3.4-5.6 4495=31, 3.6/372=18...(6) HA PHE 34 - H ASP 84 far 0 44 0 - 8.0-9.8 HA PHE 34 - H ASP 81 far 0 85 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 963 from nnoeabs.peaks (2.72, 7.96, 117.78 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.95: * HB2 ASP 81 + H ASP 81 OK 95 100 100 95 2.1-3.0 3398=58, 1.8/964=57...(8) HB2 ASP 81 - H ASP 84 far 0 59 0 - 5.5-7.3 HB3 ASN 13 - H ASP 81 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 964 from nnoeabs.peaks (2.63, 7.96, 117.78 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASP 81 + H ASP 81 OK 99 100 100 99 2.2-3.2 3402=87, 1.8/963=81...(6) HB3 ASP 81 - H ASP 84 far 0 59 0 - 5.4-7.5 HB3 ASP 12 - H ASP 81 far 0 99 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 965 from nnoeabs.peaks (8.49, 8.49, 117.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + H TRP 82 OK 100 100 - 100 H ASP 72 + H ASP 72 OK 36 36 - 100 Peak 966 from nnoeabs.peaks (4.36, 8.49, 117.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 82 + H TRP 82 OK 100 100 100 100 2.9-2.9 3.0=100 HA SER 11 - H ASP 72 far 0 44 0 - 8.4-15.0 Violated in 0 structures by 0.00 A. Peak 967 from nnoeabs.peaks (2.54, 8.49, 117.22 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.97: * HB2 TRP 82 + H TRP 82 OK 97 100 100 97 2.4-2.6 1.8/968=70, 3416=49...(13) HB3 ASN 14 - H ASP 72 poor 7 33 20 - 4.5-7.4 HB2 ASN 13 - H ASP 72 far 0 40 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 968 from nnoeabs.peaks (3.09, 8.49, 117.22 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.97: * HB3 TRP 82 + H TRP 82 OK 97 100 100 97 2.6-2.8 1.8/967=67, 3426=50...(14) HE3 LYS 77 - H TRP 82 far 0 100 0 - 6.4-10.7 HE3 LYS 41 - H ASP 72 far 0 45 0 - 6.6-7.5 HE2 LYS 77 - H TRP 82 far 0 76 0 - 6.8-10.1 HE2 LYS 77 - H ASP 72 far 0 28 0 - 9.6-14.4 HE3 LYS 77 - H ASP 72 far 0 44 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 969 from nnoeabs.peaks (5.26, 8.49, 117.22 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 82 + H TRP 82 OK 100 100 100 100 5.0-5.1 4580/967=77, 4581/968=73...(9) HA SER 69 - H ASP 72 far 0 29 0 - 7.0-7.5 Violated in 20 structures by 0.67 A. Peak 975 from nnoeabs.peaks (8.48, 8.48, 111.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 83 + H PHE 83 OK 100 100 - 100 Peak 976 from nnoeabs.peaks (4.66, 8.48, 111.91 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 83 + H PHE 83 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 977 from nnoeabs.peaks (3.43, 8.48, 111.91 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + H PHE 83 OK 98 100 100 98 3.7-3.7 1.8/978=65, 4.0=53...(14) HA ILE 80 + H PHE 83 OK 87 95 100 92 3.4-3.7 4491/978=33...(17) HB2 PHE 34 - H PHE 83 far 0 93 0 - 7.6-9.0 Violated in 11 structures by 0.02 A. Peak 978 from nnoeabs.peaks (3.48, 8.48, 111.91 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 83 + H PHE 83 OK 99 100 100 99 2.6-2.7 4.0=63, 1.8/977=40...(17) Violated in 0 structures by 0.00 A. Peak 982 from nnoeabs.peaks (7.55, 8.48, 111.91 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 83 + H PHE 83 OK 100 100 100 100 2.8-3.5 2.4/978=70, 4612/3.0=60...(21) H ILE 80 + H PHE 83 OK 88 90 100 98 4.3-4.7 3.6/1208=40, 3.7/6602=35...(19) Violated in 0 structures by 0.00 A. Peak 983 from nnoeabs.peaks (7.95, 7.95, 118.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 84 + H ASP 84 OK 100 100 - 100 H ASP 81 + H ASP 81 OK 58 58 - 100 Peak 984 from nnoeabs.peaks (4.46, 7.95, 118.26 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 84 + H ASP 84 OK 100 100 100 100 2.4-2.9 2.9=100 HA ASP 84 - H ASP 81 far 0 59 0 - 6.2-6.8 HA LYS 86 - H ASP 84 far 0 100 0 - 6.2-6.9 HA PHE 88 - H ASP 84 far 0 73 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 985 from nnoeabs.peaks (3.19, 7.95, 118.26 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.96: * HB2 ASP 84 + H ASP 84 OK 96 100 100 96 2.8-3.2 1.8/986=69, 4.0=45...(10) HB2 ASP 84 - H ASP 81 far 6 59 10 - 4.4-4.9 HB2 PHE 97 - H ASP 81 far 0 59 0 - 9.5-10.0 Violated in 7 structures by 0.02 A. Peak 986 from nnoeabs.peaks (2.78, 7.95, 118.26 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.95: * HB3 ASP 84 + H ASP 84 OK 95 100 100 95 2.1-3.2 1.8/985=67, 4.0=43...(11) HB3 ASP 84 - H ASP 81 poor 12 59 20 - 4.4-5.0 HB3 PHE 34 - H ASP 84 far 0 100 0 - 9.4-12.1 Violated in 4 structures by 0.03 A. Peak 987 from nnoeabs.peaks (8.62, 8.62, 115.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + H GLY 85 OK 100 100 - 100 Peak 988 from nnoeabs.peaks (3.88, 8.62, 115.40 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 85 + H GLY 85 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 989 from nnoeabs.peaks (4.26, 8.62, 115.40 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 85 + H GLY 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 79 - H GLY 85 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 990 from nnoeabs.peaks (8.01, 8.01, 120.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H LYS 86 OK 100 100 - 100 Peak 991 from nnoeabs.peaks (4.46, 8.01, 120.17 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 86 + H LYS 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 84 + H LYS 86 OK 92 100 100 92 3.6-4.2 395/398=46, 6622=40...(11) HA PHE 88 - H LYS 86 far 0 83 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 992 from nnoeabs.peaks (2.07, 8.01, 120.17 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + H LYS 86 OK 100 100 100 100 3.5-3.6 1.8/993=81, 4.0=57...(19) Violated in 20 structures by 0.21 A. Peak 993 from nnoeabs.peaks (2.28, 8.01, 120.17 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + H LYS 86 OK 100 100 100 100 2.2-2.4 1.8/992=57, 3572=50...(24) Violated in 0 structures by 0.00 A. Peak 994 from nnoeabs.peaks (1.50, 8.01, 120.17 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + H LYS 86 OK 100 100 100 100 3.5-3.9 1.8/995=72, 2.8/993=60...(21) HG13 ILE 93 + H LYS 86 OK 64 68 100 94 3.5-3.9 2.1/6658=44, 1.8/6811=30...(18) HG2 LYS 94 - H LYS 86 far 0 97 0 - 7.8-9.4 Violated in 6 structures by 0.03 A. Peak 995 from nnoeabs.peaks (1.25, 8.01, 120.17 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + H LYS 86 OK 100 100 100 100 2.4-2.8 2.8/993=58, 3592=57...(19) Violated in 0 structures by 0.00 A. Peak 996 from nnoeabs.peaks (1.54, 8.01, 120.17 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 86 + H LYS 86 OK 100 100 100 100 4.3-4.7 1.8/997=59, 3558/3.0=58...(19) HG13 ILE 93 + H LYS 86 OK 78 81 100 96 3.5-3.9 2.1/6658=49, 1.8/6811=34...(15) HB3 GLU 87 - H LYS 86 far 0 89 0 - 7.3-7.6 HB3 LYS 94 - H LYS 86 far 0 100 0 - 7.4-8.3 Violated in 19 structures by 0.10 A. Peak 997 from nnoeabs.peaks (1.42, 8.01, 120.17 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + H LYS 86 OK 100 100 100 100 4.0-4.3 3.0/995=71, 3.4/993=68...(19) HG3 LYS 94 - H LYS 86 far 0 83 0 - 6.2-8.8 Violated in 20 structures by 0.26 A. Peak 1000 from nnoeabs.peaks (8.19, 8.19, 115.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + H GLU 87 OK 100 100 - 100 Peak 1001 from nnoeabs.peaks (4.70, 8.19, 115.59 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 87 + H GLU 87 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1002 from nnoeabs.peaks (1.88, 8.19, 115.59 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.94: * HB2 GLU 87 + H GLU 87 OK 94 100 100 94 2.5-3.0 3648=59, 1.8/3654=45...(5) HB2 PRO 92 - H GLU 87 far 0 89 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1003 from nnoeabs.peaks (1.56, 8.19, 115.59 ppm; 3.22 A): 2 out of 3 assignments used, quality = 0.99: * HB3 GLU 87 + H GLU 87 OK 98 100 100 98 3.7-3.8 1.8/1002=74, 3654=56...(5) HD2 LYS 86 + H GLU 87 OK 78 89 90 98 2.8-4.8 3.4/403=48, 3558/402=46...(10) HB3 LYS 94 - H GLU 87 far 0 78 0 - 10.0-11.2 Violated in 7 structures by 0.12 A. Peak 1004 from nnoeabs.peaks (1.80, 8.19, 115.59 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 87 + H GLU 87 OK 100 100 100 100 3.3-3.8 1.8/1005=86, 3660=76...(5) HB ILE 93 - H GLU 87 far 0 99 0 - 6.8-8.1 HB2 LYS 94 - H GLU 87 far 0 78 0 - 9.9-11.7 Violated in 12 structures by 0.02 A. Peak 1005 from nnoeabs.peaks (2.20, 8.19, 115.59 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.96: * HG3 GLU 87 + H GLU 87 OK 96 100 100 96 1.9-3.4 1.8/1004=56, 3.0/1002=55...(8) HB2 PHE 88 - H GLU 87 far 0 83 0 - 5.8-6.8 HB3 PRO 92 - H GLU 87 far 0 63 0 - 6.1-7.0 HG3 PRO 92 - H GLU 87 far 0 73 0 - 8.1-8.9 Violated in 7 structures by 0.02 A. Peak 1006 from nnoeabs.peaks (9.16, 9.16, 126.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + H PHE 88 OK 100 100 - 100 Peak 1007 from nnoeabs.peaks (4.48, 9.16, 126.95 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 88 + H PHE 88 OK 100 100 100 100 2.9-2.9 3.0=100 HA LYS 86 - H PHE 88 far 0 83 0 - 6.3-6.7 HA ASP 84 - H PHE 88 far 0 73 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1008 from nnoeabs.peaks (2.18, 9.16, 126.95 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 88 + H PHE 88 OK 99 100 100 99 2.5-3.0 3.6=88, 1.8/1009=72...(13) HG3 GLU 87 + H PHE 88 OK 36 83 45 97 4.3-5.2 3.0/414=50, 3.8/412=48...(10) HB3 PRO 92 - H PHE 88 far 0 99 0 - 5.9-6.7 HG3 PRO 92 - H PHE 88 far 0 100 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 1009 from nnoeabs.peaks (2.87, 9.16, 126.95 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.98: * HB3 PHE 88 + H PHE 88 OK 98 100 100 98 2.6-3.4 3.6=86, 1.8/1008=52...(7) Violated in 3 structures by 0.00 A. Peak 1013 from nnoeabs.peaks (6.21, 9.16, 126.95 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 88 + H PHE 88 OK 100 100 100 100 3.9-4.4 4.5=100 QE TYR 33 + H PHE 88 OK 96 98 100 98 4.8-5.9 4666/3.0=77, 4672/3.6=54...(9) Violated in 0 structures by 0.00 A. Peak 1014 from nnoeabs.peaks (8.43, 8.43, 103.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 90 + H GLY 90 OK 100 100 - 100 Peak 1015 from nnoeabs.peaks (3.60, 8.43, 103.32 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 90 + H GLY 90 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1016 from nnoeabs.peaks (4.16, 8.43, 103.32 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 90 + H GLY 90 OK 100 100 100 100 2.9-3.0 3.0=100 HA VAL 25 - H GLY 90 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1017 from nnoeabs.peaks (7.76, 7.76, 119.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 91 + H ASN 91 OK 100 100 - 100 H LYS 61 + H LYS 61 OK 54 54 - 100 Peak 1018 from nnoeabs.peaks (5.33, 7.76, 119.06 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 91 + H ASN 91 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1019 from nnoeabs.peaks (2.91, 7.76, 119.06 ppm; 2.85 A): 2 out of 2 assignments used, quality = 0.98: HB3 ASN 91 + H ASN 91 OK 86 100 100 86 3.0-4.0 3.6=48, 3.5/1021=23...(10) * HB2 ASN 91 + H ASN 91 OK 85 100 100 85 3.0-4.1 3.6=48, 3.5/1021=23...(9) Violated in 20 structures by 0.17 A. Peak 1020 from nnoeabs.peaks (2.91, 7.76, 119.06 ppm; 2.85 A): 2 out of 2 assignments used, quality = 0.98: * HB3 ASN 91 + H ASN 91 OK 86 100 100 86 3.0-4.0 3.6=48, 3.5/1021=23...(10) HB2 ASN 91 + H ASN 91 OK 85 100 100 85 3.0-4.1 3.6=48, 3.5/1021=23...(9) Violated in 20 structures by 0.17 A. Peak 1021 from nnoeabs.peaks (7.36, 7.76, 119.06 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 91 + H ASN 91 OK 99 100 100 99 2.5-4.3 527=84, 1.7/1022=65...(8) Violated in 1 structures by 0.00 A. Peak 1022 from nnoeabs.peaks (7.03, 7.76, 119.06 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 91 + H ASN 91 OK 100 100 100 100 3.6-4.6 533=99, 1.7/1021=90...(8) Violated in 0 structures by 0.00 A. Peak 1023 from nnoeabs.peaks (8.46, 8.46, 117.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 93 + H ILE 93 OK 100 100 - 100 H LEU 21 + H LEU 21 OK 45 45 - 100 H ASP 72 + H ASP 72 OK 30 30 - 100 Peak 1024 from nnoeabs.peaks (5.15, 8.46, 117.14 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 93 + H ILE 93 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 93 + H LEU 21 OK 50 51 100 99 4.4-5.3 4766/3.6=55, 4765/3.6=51...(11) Violated in 0 structures by 0.00 A. Peak 1025 from nnoeabs.peaks (1.81, 8.46, 117.14 ppm; 4.10 A): 4 out of 10 assignments used, quality = 1.00: * HB ILE 93 + H ILE 93 OK 100 100 100 100 3.8-3.9 4.0=100 HG2 GLU 87 + H ILE 93 OK 57 99 60 97 3.8-7.7 3.8/7206=63, 7166/423=55...(10) HB ILE 93 + H LEU 21 OK 50 51 100 99 4.0-4.8 3809=43, 2.1/3816=42...(13) HB ILE 39 + H ASP 72 OK 34 37 100 91 4.4-4.9 6265/4.5=41, 5355/4.5=40...(7) HB3 GLU 65 - H LEU 21 poor 14 41 35 - 5.3-6.7 HB2 LYS 94 - H ILE 93 far 9 93 10 - 5.6-6.9 HB2 PRO 74 - H ASP 72 far 0 20 0 - 6.9-7.2 HB2 LYS 94 - H LEU 21 far 0 43 0 - 7.3-8.5 HG2 GLU 87 - H LEU 21 far 0 48 0 - 9.6-11.9 HG LEU 62 - H LEU 21 far 0 50 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1026 from nnoeabs.peaks (0.72, 8.46, 117.14 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 93 + H ILE 93 OK 100 100 100 100 3.1-3.2 4.0=72, 3817/3.0=64...(17) QG2 ILE 93 + H LEU 21 OK 50 51 100 100 3.0-3.7 6835/2.9=54, 3816=49...(14) QD1 ILE 40 - H ASP 72 far 0 22 0 - 7.0-7.8 QG2 ILE 51 - H LEU 21 far 0 50 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1027 from nnoeabs.peaks (1.36, 8.46, 117.14 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: * HG12 ILE 93 + H ILE 93 OK 99 100 100 99 2.3-2.9 3823=75, 1.8/1028=65...(14) HG12 ILE 93 - H LEU 21 far 0 51 0 - 6.3-7.2 HB3 LEU 53 - H LEU 21 far 0 23 0 - 8.5-9.4 HB VAL 68 - H ASP 72 far 0 43 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1028 from nnoeabs.peaks (1.52, 8.46, 117.14 ppm; 3.59 A): 1 out of 12 assignments used, quality = 0.99: * HG13 ILE 93 + H ILE 93 OK 99 100 100 99 2.3-3.1 1.8/1027=78, 3831/3.0=48...(13) HG3 LYS 41 - H ASP 72 far 0 38 0 - 5.3-6.4 HB3 LYS 94 - H ILE 93 far 0 90 0 - 5.5-6.3 HB3 LYS 94 - H LEU 21 far 0 41 0 - 6.2-7.3 HG13 ILE 93 - H LEU 21 far 0 51 0 - 6.4-7.3 HG2 LYS 94 - H ILE 93 far 0 92 0 - 6.7-8.1 HD2 LYS 86 - H ILE 93 far 0 81 0 - 7.1-8.0 HG2 LYS 86 - H ILE 93 far 0 68 0 - 7.1-7.6 HB3 LEU 62 - H LEU 21 far 0 50 0 - 7.4-8.1 HB3 LYS 63 - H LEU 21 far 0 48 0 - 7.7-8.6 HG2 LYS 94 - H LEU 21 far 0 42 0 - 8.5-9.8 HG LEU 53 - H LEU 21 far 0 33 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1029 from nnoeabs.peaks (0.79, 8.46, 117.14 ppm; 4.05 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 93 + H ILE 93 OK 100 100 100 100 3.9-4.1 2.1/1027=86, 2.1/1028=81...(15) QD1 ILE 93 + H LEU 21 OK 50 51 100 99 4.5-5.5 6850/1466=47, 3837=41...(12) QG1 VAL 25 + H LEU 21 OK 48 50 100 97 4.2-5.0 4911/1473=57...(10) QG2 VAL 25 - H LEU 21 poor 16 23 100 69 4.8-5.3 4826/56=16, 4814/2.9=15...(9) QG2 ILE 40 - H ASP 72 far 0 22 0 - 5.8-6.5 QD1 LEU 53 - H LEU 21 far 0 37 0 - 7.5-8.7 QG2 VAL 25 - H ILE 93 far 0 57 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1030 from nnoeabs.peaks (8.35, 8.35, 122.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + H LYS 94 OK 100 100 - 100 Peak 1031 from nnoeabs.peaks (5.19, 8.35, 122.18 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 94 + H LYS 94 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1032 from nnoeabs.peaks (1.82, 8.35, 122.18 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 94 + H LYS 94 OK 97 100 100 97 3.2-3.6 3854=50, 1.8/3864=44...(23) HB ILE 93 + H LYS 94 OK 93 93 100 99 2.0-2.5 4377=68, 3.0/431=48...(22) HB3 GLU 65 - H LYS 94 far 0 100 0 - 7.0-9.1 HG2 GLU 87 - H LYS 94 far 0 78 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1033 from nnoeabs.peaks (1.54, 8.35, 122.18 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 94 + H LYS 94 OK 100 100 100 100 2.5-2.8 3864=65, 1.8/3854=58...(22) HG13 ILE 93 + H LYS 94 OK 89 90 100 98 3.3-3.8 3.0/4377=52, 3.2/433=44...(13) HB3 GLU 87 - H LYS 94 far 0 78 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 1034 from nnoeabs.peaks (1.51, 8.35, 122.18 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 94 + H LYS 94 OK 99 100 100 99 4.7-5.0 3877/3864=59...(16) HG13 ILE 93 + H LYS 94 OK 91 92 100 99 3.3-3.8 3.0/4377=61, 3.2/433=53...(12) HG2 LYS 86 - H LYS 94 far 0 97 0 - 9.4-10.2 Violated in 11 structures by 0.02 A. Peak 1035 from nnoeabs.peaks (1.44, 8.35, 122.18 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 94 + H LYS 94 OK 100 100 100 100 4.0-4.4 3887/3864=75, 3884=72...(16) QG2 THR 67 - H LYS 94 far 0 97 0 - 9.0-10.0 HD3 LYS 86 - H LYS 94 far 0 83 0 - 9.9-11.1 Violated in 10 structures by 0.08 A. Peak 1036 from nnoeabs.peaks (1.68, 8.35, 122.18 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 94 + H LYS 94 OK 100 100 100 100 4.7-5.8 2.9/1035=67, 3.4/3854=67...(21) HD3 LYS 94 + H LYS 94 OK 95 100 95 100 4.6-5.9 2.9/1035=67, 3.4/3854=67...(21) QB ALA 79 - H LYS 94 far 0 98 0 - 8.9-9.9 Violated in 20 structures by 0.08 A. Peak 1037 from nnoeabs.peaks (1.68, 8.35, 122.18 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 94 + H LYS 94 OK 100 100 100 100 4.7-5.8 2.9/1035=67, 3.4/3854=67...(21) * HD3 LYS 94 + H LYS 94 OK 95 100 95 100 4.6-5.9 2.9/1035=67, 3.4/3854=67...(21) QB ALA 79 - H LYS 94 far 0 98 0 - 8.9-9.9 Violated in 20 structures by 0.08 A. Peak 1040 from nnoeabs.peaks (9.37, 9.37, 125.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + H VAL 95 OK 100 100 - 100 Peak 1041 from nnoeabs.peaks (4.96, 9.37, 125.38 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 95 + H VAL 95 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 18 + H VAL 95 OK 87 100 100 87 4.4-4.9 3945/1043=30...(12) Violated in 0 structures by 0.00 A. Peak 1042 from nnoeabs.peaks (1.95, 9.37, 125.38 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 95 + H VAL 95 OK 100 100 100 100 2.7-3.0 3.9=83, 2.1/1043=69...(13) HG2 GLN 19 - H VAL 95 far 0 60 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 1043 from nnoeabs.peaks (1.10, 9.37, 125.38 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 95 + H VAL 95 OK 100 100 100 100 2.0-2.6 3944=100, 2.1/1042=65...(19) HG LEU 21 - H VAL 95 far 0 100 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1044 from nnoeabs.peaks (0.98, 9.37, 125.38 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 95 + H VAL 95 OK 100 100 100 100 3.8-4.0 4.0=100 QB ALA 66 - H VAL 95 far 0 83 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1045 from nnoeabs.peaks (8.93, 8.93, 119.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 96 + H SER 96 OK 100 100 - 100 Peak 1046 from nnoeabs.peaks (4.70, 8.93, 119.54 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 96 + H SER 96 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1047 from nnoeabs.peaks (4.11, 8.93, 119.54 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 96 + H SER 96 OK 100 100 100 100 3.2-3.9 4.1=100 HB THR 67 - H SER 96 far 0 99 0 - 6.8-8.6 HB THR 15 - H SER 96 far 0 78 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1048 from nnoeabs.peaks (3.97, 8.93, 119.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 96 + H SER 96 OK 100 100 100 100 3.0-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 1049 from nnoeabs.peaks (8.89, 8.89, 119.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + H PHE 97 OK 100 100 - 100 Peak 1050 from nnoeabs.peaks (4.77, 8.89, 119.91 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 97 + H PHE 97 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1051 from nnoeabs.peaks (3.19, 8.89, 119.91 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PHE 97 + H PHE 97 OK 99 100 100 99 3.6-3.6 1.8/1052=81, 3974=73...(7) HB2 ASP 84 - H PHE 97 far 0 100 0 - 6.6-8.4 Violated in 20 structures by 0.13 A. Peak 1052 from nnoeabs.peaks (2.88, 8.89, 119.91 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.97: * HB3 PHE 97 + H PHE 97 OK 97 100 100 97 2.3-2.5 3982=60, 1.8/1051=59...(8) Violated in 0 structures by 0.00 A. Peak 1056 from nnoeabs.peaks (7.34, 8.89, 119.91 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 97 + H PHE 97 OK 99 100 100 100 2.8-3.4 2.4/1052=72, 2.4/1051=64...(11) Violated in 0 structures by 0.00 A. Peak 1057 from nnoeabs.peaks (8.47, 8.47, 124.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 98 + H ALA 98 OK 100 100 - 100 Peak 1058 from nnoeabs.peaks (4.37, 8.47, 124.60 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 98 + H ALA 98 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 73 - H ALA 98 far 0 71 0 - 8.1-9.1 HA SER 11 - H ALA 98 far 0 95 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1059 from nnoeabs.peaks (1.27, 8.47, 124.60 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 98 + H ALA 98 OK 99 100 100 99 2.1-2.5 2.9=86, 7014/7012=26...(18) HG12 ILE 16 - H ALA 98 far 0 76 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 1060 from nnoeabs.peaks (7.81, 7.81, 119.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + H THR 99 OK 100 100 - 100 Peak 1061 from nnoeabs.peaks (4.14, 7.81, 119.69 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 99 + H THR 99 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 15 - H THR 99 poor 20 99 20 - 2.2-6.4 HB2 SER 96 - H THR 99 far 0 57 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 1062 from nnoeabs.peaks (4.20, 7.81, 119.69 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + H THR 99 OK 100 100 100 100 3.4-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1063 from nnoeabs.peaks (1.08, 7.81, 119.69 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.98: * QG2 THR 99 + H THR 99 OK 98 100 100 98 2.3-3.4 4028=83, 4023/3.0=61...(5) Violated in 0 structures by 0.00 A. Peak 1065 from nnoeabs.peaks (8.39, 8.09, 119.08 ppm; 5.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 14 + H ASN 13 OK 100 100 100 100 2.9-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1067 from nnoeabs.peaks (8.81, 8.46, 118.65 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 16 + H THR 15 OK 100 100 100 100 4.4-4.6 4.6=97, 22/3.0=92...(12) H ASN 43 + H THR 42 OK 60 61 100 100 4.2-4.3 4.6=97, 185/3.0=93...(9) Violated in 0 structures by 0.00 A. Peak 1068 from nnoeabs.peaks (9.54, 8.81, 118.72 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + H ILE 16 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1069 from nnoeabs.peaks (8.94, 9.54, 123.74 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 18 + H PHE 17 OK 99 100 100 99 4.3-4.6 33/2.9=73, 4.6=50...(13) H SER 96 + H PHE 17 OK 99 99 100 100 3.1-3.8 6931=95, 6935/26=44...(14) H ALA 66 - H PHE 17 far 0 90 0 - 7.2-7.7 H PHE 70 - H PHE 17 far 0 68 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1070 from nnoeabs.peaks (8.72, 8.94, 127.85 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 19 + H VAL 18 OK 100 100 100 100 4.4-4.6 4.7=100 H ALA 31 - H VAL 18 far 0 83 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1071 from nnoeabs.peaks (8.21, 8.72, 122.18 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 20 + H GLN 19 OK 100 100 100 100 4.3-4.5 4.6=98, 46/2.9=91...(12) H GLU 87 - H GLN 19 far 0 83 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1072 from nnoeabs.peaks (8.47, 8.21, 109.03 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 21 + H GLY 20 OK 99 100 100 99 2.2-2.8 53=80, 4796/46=33...(15) H ILE 93 - H GLY 20 far 0 96 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 1073 from nnoeabs.peaks (8.00, 8.47, 117.63 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 22 + H LEU 21 OK 100 100 100 100 2.6-3.2 56=100, 57/2.9=62...(14) H LYS 86 + H ILE 93 OK 36 43 100 83 4.2-4.7 6670=30, 6811/3823=29...(8) H LYS 63 - H LEU 21 far 0 100 0 - 7.7-8.3 H GLY 22 - H ILE 93 far 0 51 0 - 9.1-10.0 H VAL 30 - H LEU 21 far 0 71 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1074 from nnoeabs.peaks (8.11, 8.00, 104.72 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 23 + H GLY 22 OK 99 100 100 99 4.0-4.2 63=88, 64/656=73...(6) Violated in 20 structures by 0.25 A. Peak 1075 from nnoeabs.peaks (8.39, 8.11, 113.44 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H GLU 23 OK 100 100 100 100 2.6-2.8 66=100, 4.1/660=51...(12) Violated in 0 structures by 0.00 A. Peak 1076 from nnoeabs.peaks (6.84, 8.39, 116.52 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H ASN 24 OK 100 100 100 100 2.3-3.1 72=93, 73/2.9=60...(10) Violated in 0 structures by 0.00 A. Peak 1077 from nnoeabs.peaks (7.30, 6.84, 118.19 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + H VAL 25 OK 100 100 100 100 4.5-4.6 78=100, 79/3.0=94...(8) Violated in 20 structures by 0.08 A. Peak 1078 from nnoeabs.peaks (9.07, 7.30, 111.48 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + H THR 26 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1079 from nnoeabs.peaks (8.80, 9.07, 122.12 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H ILE 27 OK 100 100 100 100 2.9-3.1 87=100, 89/681=56...(10) Violated in 0 structures by 0.00 A. Peak 1080 from nnoeabs.peaks (8.23, 8.80, 118.07 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H GLU 28 OK 100 100 100 100 2.8-3.0 94=100, 96/688=50...(14) Violated in 0 structures by 0.00 A. Peak 1081 from nnoeabs.peaks (7.97, 8.23, 115.72 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 30 + H SER 29 OK 99 100 100 99 2.7-2.8 100=89, 1082/1140=30...(15) H PHE 34 - H SER 29 far 0 91 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 1082 from nnoeabs.peaks (8.70, 7.97, 124.77 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 31 + H VAL 30 OK 100 100 100 100 2.5-2.7 104=99, 106/698=44...(17) Violated in 0 structures by 0.00 A. Peak 1083 from nnoeabs.peaks (8.31, 8.70, 123.11 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H ALA 31 OK 100 100 100 100 2.6-2.8 109=100, 111/703=64...(19) Violated in 0 structures by 0.00 A. Peak 1084 from nnoeabs.peaks (7.53, 8.31, 115.33 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: * H TYR 33 + H ASP 32 OK 99 100 100 99 2.4-2.8 112=77, 4114/706=41...(17) H GLN 36 - H ASP 32 far 0 73 0 - 6.8-7.0 QD PHE 83 - H ASP 32 far 0 63 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1085 from nnoeabs.peaks (7.99, 7.53, 119.11 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 34 + H TYR 33 OK 100 100 100 100 2.3-2.7 116=65, 119/711=57...(21) H VAL 30 + H TYR 33 OK 77 92 90 93 4.6-5.0 3.0/1157=42...(13) Violated in 0 structures by 0.00 A. Peak 1086 from nnoeabs.peaks (8.35, 7.99, 112.45 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + H PHE 34 OK 100 100 100 100 2.2-2.4 124=85, 127/719=36...(17) Violated in 0 structures by 0.00 A. Peak 1087 from nnoeabs.peaks (7.50, 8.35, 118.82 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + H LYS 35 OK 100 100 100 100 2.5-2.7 132=100, 134/726=52...(17) H TYR 33 + H LYS 35 OK 66 73 100 90 3.6-3.9 3.6/1167=38, 4.6/1086=29...(14) Violated in 0 structures by 0.00 A. Peak 1088 from nnoeabs.peaks (7.81, 7.50, 116.16 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + H GLN 36 OK 100 100 100 100 2.7-2.8 142=94, 145/737=39...(13) Violated in 0 structures by 0.00 A. Peak 1089 from nnoeabs.peaks (7.34, 7.81, 116.34 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 38 + H ILE 37 OK 100 100 100 100 2.7-2.7 150=98, 153/745=34...(14) HZ2 TRP 82 - H ILE 37 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 1090 from nnoeabs.peaks (8.12, 7.34, 107.24 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 39 + H GLY 38 OK 100 100 100 100 4.3-4.3 157=88, 158/3.0=80...(7) H ALA 79 - H GLY 38 far 0 100 0 - 5.8-6.9 Violated in 20 structures by 0.11 A. Peak 1091 from nnoeabs.peaks (8.71, 8.12, 117.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + H ILE 39 OK 100 100 100 100 4.5-4.6 161/3.0=86, 160=78...(12) Violated in 20 structures by 0.37 A. Peak 1093 from nnoeabs.peaks (8.47, 8.68, 130.16 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H THR 42 + H LYS 41 OK 100 100 100 100 4.4-4.5 175/3.0=76, 174=66...(19) H ASP 71 + H LYS 41 OK 80 81 100 100 2.6-3.5 3.6/5469=55, 6241=48...(21) H ASP 72 - H LYS 41 far 15 99 15 - 5.2-5.9 H THR 15 - H LYS 41 far 0 90 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 1094 from nnoeabs.peaks (8.81, 8.47, 118.31 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 43 + H THR 42 OK 100 100 100 100 4.2-4.3 4.6=93, 185/3.0=92...(10) H ILE 16 + H THR 15 OK 60 61 100 100 4.4-4.6 4.6=92, 22/3.0=90...(12) Violated in 0 structures by 0.00 A. Peak 1095 from nnoeabs.peaks (7.42, 8.31, 117.32 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.99: * H THR 46 + H LYS 45 OK 99 100 100 99 2.3-2.9 197=82, 207/5547=39...(10) Violated in 0 structures by 0.00 A. Peak 1096 from nnoeabs.peaks (8.64, 7.42, 105.38 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H THR 46 OK 100 100 100 100 1.9-2.4 207=100, 1097/5586=33...(12) Violated in 0 structures by 0.00 A. Peak 1097 from nnoeabs.peaks (7.66, 8.64, 111.48 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + H GLY 47 OK 100 100 100 100 1.8-2.6 211=96, 3.6/801=43...(14) HD21 ASN 43 - H GLY 47 far 15 99 15 - 4.0-6.5 Violated in 0 structures by 0.00 A. Peak 1098 from nnoeabs.peaks (7.71, 8.88, 124.20 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + H MET 50 OK 100 100 100 100 4.1-4.2 221=100, 222/3.0=87...(14) Violated in 16 structures by 0.04 A. Peak 1099 from nnoeabs.peaks (8.37, 7.71, 126.17 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + H ILE 51 OK 100 100 100 100 4.3-4.4 228=94, 229/3.0=91...(10) Violated in 6 structures by 0.00 A. Peak 1100 from nnoeabs.peaks (8.58, 8.37, 124.78 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + H ASN 52 OK 100 100 100 100 4.1-4.3 235=90, 236/2.9=88...(9) Violated in 16 structures by 0.04 A. Peak 1101 from nnoeabs.peaks (7.64, 8.58, 122.33 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + H LEU 53 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1102 from nnoeabs.peaks (8.06, 8.56, 117.38 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * H THR 59 + H GLU 58 OK 99 100 100 99 1.8-2.8 258=88, 859/5899=36...(8) Violated in 0 structures by 0.00 A. Peak 1103 from nnoeabs.peaks (8.43, 8.06, 106.71 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + H THR 59 OK 100 100 100 100 1.9-2.4 264=100, 267/859=36...(10) Violated in 0 structures by 0.00 A. Peak 1104 from nnoeabs.peaks (7.76, 8.43, 111.14 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 61 + H GLY 60 OK 98 100 100 98 2.1-2.7 268=62, 5941/5931=36...(13) Violated in 0 structures by 0.00 A. Peak 1105 from nnoeabs.peaks (8.77, 7.76, 119.54 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LYS 61 OK 100 100 100 100 4.5-4.6 4.5=96, 4246/865=68...(9) Violated in 20 structures by 0.14 A. Peak 1106 from nnoeabs.peaks (8.00, 8.77, 122.41 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + H LEU 62 OK 100 100 100 100 4.6-4.6 281=100, 282/3.0=91...(9) H GLY 22 - H LEU 62 far 0 100 0 - 8.2-9.0 Violated in 20 structures by 0.17 A. Peak 1107 from nnoeabs.peaks (8.33, 8.00, 118.02 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 64 + H LYS 63 OK 99 100 100 99 2.0-2.3 289/3.0=54, 288=46...(17) Violated in 0 structures by 0.00 A. Peak 1108 from nnoeabs.peaks (7.15, 8.33, 108.30 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.96: * H GLU 65 + H GLY 64 OK 96 100 100 96 2.2-2.6 298=89, 6003/5991=15...(12) QD TYR 54 - H GLY 64 far 0 63 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 1109 from nnoeabs.peaks (8.92, 7.15, 115.91 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 66 + H GLU 65 OK 100 100 100 100 4.4-4.5 4.6=100 H ASP 56 - H GLU 65 far 0 78 0 - 7.0-7.4 H VAL 18 - H GLU 65 far 0 90 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 1110 from nnoeabs.peaks (8.43, 8.92, 123.68 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: * H THR 67 + H ALA 66 OK 100 100 100 100 4.2-4.4 4.6=100 H GLY 60 + H ASP 56 OK 58 60 100 97 4.1-4.6 5931/4.0=64, 5932/4.0=57...(6) Violated in 0 structures by 0.00 A. Peak 1111 from nnoeabs.peaks (8.09, 8.43, 108.09 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + H THR 67 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1112 from nnoeabs.peaks (7.68, 8.09, 119.93 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + H VAL 68 OK 100 100 100 100 3.9-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 1113 from nnoeabs.peaks (8.96, 7.68, 121.55 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 70 + H SER 69 OK 100 100 100 100 4.0-4.4 4.6=100 H VAL 18 - H SER 69 far 0 68 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1114 from nnoeabs.peaks (8.45, 8.96, 122.57 ppm; 4.42 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 71 + H PHE 70 OK 100 100 100 100 4.6-4.6 4.6=89, 324/3.0=88...(14) H THR 15 + H PHE 70 OK 99 100 100 100 4.5-5.1 3.0/6218=77...(13) H ASP 72 + H PHE 70 OK 52 65 100 79 5.0-5.6 6280/3.0=42, 6300/922=29...(9) H ALA 98 - H PHE 70 far 0 73 0 - 7.5-8.7 H THR 42 - H PHE 70 far 0 81 0 - 8.1-8.8 H THR 67 - H PHE 70 far 0 76 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1116 from nnoeabs.peaks (7.44, 8.06, 114.38 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 76 + H SER 75 OK 99 100 100 99 2.3-2.5 342=85, 2.9/6353=35...(15) QD PHE 34 - H SER 75 far 0 92 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1117 from nnoeabs.peaks (7.20, 7.44, 122.42 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + H ALA 76 OK 100 100 100 100 2.3-2.8 346=100, 348/937=57...(13) HD22 ASN 14 - H ALA 76 far 0 98 0 - 6.0-9.1 Violated in 0 structures by 0.00 A. Peak 1118 from nnoeabs.peaks (7.87, 7.20, 116.16 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + H LYS 77 OK 100 100 100 100 2.5-2.8 349=100, 351/940=48...(20) Violated in 0 structures by 0.00 A. Peak 1119 from nnoeabs.peaks (8.12, 7.87, 119.69 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + H ALA 78 OK 100 100 100 100 2.8-3.0 359=96, 361/950=54...(17) H ASN 13 - H ALA 78 far 0 63 0 - 6.8-11.1 H ILE 39 - H ALA 78 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1120 from nnoeabs.peaks (7.57, 8.12, 120.33 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + H ALA 79 OK 100 100 100 100 2.8-3.0 362=98, 364/953=60...(20) QD PHE 83 - H ALA 79 far 0 93 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 1121 from nnoeabs.peaks (7.96, 7.57, 119.63 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 81 + H ILE 80 OK 100 100 100 100 2.7-3.0 365=80, 367/956=55...(20) H ASP 84 - H ILE 80 far 0 100 0 - 5.0-6.0 HE21 GLN 19 - H ILE 80 far 0 99 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1122 from nnoeabs.peaks (8.49, 7.96, 117.78 ppm; 3.21 A): 4 out of 5 assignments used, quality = 1.00: * H TRP 82 + H ASP 81 OK 98 100 100 98 2.5-2.7 372=54, 4329/963=40...(18) H PHE 83 + H ASP 81 OK 84 92 100 92 4.2-4.5 1124=44, 1207/3.6=18...(17) H TRP 82 + H ASP 84 OK 51 59 100 86 3.4-4.6 372=45, 3.6/4495=15...(14) H PHE 83 + H ASP 84 OK 46 50 100 93 2.2-2.8 1124=46, 978/4.3=27...(17) H ALA 98 - H ASP 81 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1124 from nnoeabs.peaks (7.95, 8.48, 111.91 ppm; 3.17 A): 2 out of 2 assignments used, quality = 0.99: * H ASP 84 + H PHE 83 OK 94 100 100 94 2.2-2.8 386=35, 389/978=31...(17) H ASP 81 + H PHE 83 OK 89 100 100 89 4.2-4.5 1122=26, 3.6/1207=20...(17) Violated in 0 structures by 0.00 A. Peak 1125 from nnoeabs.peaks (8.62, 7.95, 118.26 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 85 + H ASP 84 OK 100 100 100 100 3.5-4.4 395/2.9=83, 394=82...(12) H GLY 85 - H ASP 81 far 0 59 0 - 8.3-8.7 Violated in 15 structures by 0.09 A. Peak 1126 from nnoeabs.peaks (8.01, 8.62, 115.40 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H GLY 85 OK 100 100 100 100 2.1-2.6 398=100, 6622/395=42...(9) Violated in 0 structures by 0.00 A. Peak 1127 from nnoeabs.peaks (8.19, 8.01, 120.17 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + H LYS 86 OK 100 100 100 100 4.4-4.5 401=86, 402/3.0=82...(10) Violated in 20 structures by 0.38 A. Peak 1128 from nnoeabs.peaks (9.16, 8.19, 115.59 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + H GLU 87 OK 100 100 100 100 4.4-4.6 411=100, 412/3.0=92...(7) Violated in 0 structures by 0.00 A. Peak 1129 from nnoeabs.peaks (7.76, 8.43, 103.32 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + H GLY 90 OK 100 100 100 100 2.0-2.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 1130 from nnoeabs.peaks (8.35, 8.46, 117.14 ppm; 4.71 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 94 + H ILE 93 OK 100 100 100 100 4.4-4.5 4.7=100 H LYS 94 + H LEU 21 OK 50 51 100 99 4.7-5.6 6860/3.6=63, 6859/3.6=60...(10) H GLY 64 + H LEU 21 OK 21 31 70 96 5.8-6.5 3.0/5980=64, 4847/56=57...(6) Violated in 0 structures by 0.00 A. Peak 1131 from nnoeabs.peaks (9.37, 8.35, 122.18 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + H LYS 94 OK 100 100 100 100 4.1-4.5 4.5=98, 438/3.0=92...(16) Violated in 0 structures by 0.00 A. Peak 1132 from nnoeabs.peaks (8.93, 9.37, 125.38 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H SER 96 + H VAL 95 OK 100 100 100 100 4.4-4.6 4.6=100 H VAL 18 - H VAL 95 far 0 99 0 - 7.2-7.7 H ALA 66 - H VAL 95 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1134 from nnoeabs.peaks (8.47, 8.89, 119.91 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 98 + H PHE 97 OK 100 100 100 100 4.5-4.6 457/2.9=91, 456=89...(9) H THR 15 - H PHE 97 far 0 85 0 - 8.6-9.7 H TRP 82 - H PHE 97 far 0 85 0 - 9.4-10.2 H PHE 83 - H PHE 97 far 0 100 0 - 9.7-10.5 Violated in 20 structures by 0.13 A. Peak 1135 from nnoeabs.peaks (7.81, 8.47, 124.60 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + H ALA 98 OK 100 100 100 100 2.1-4.5 464=100, 465/3.0=90...(8) Violated in 17 structures by 0.13 A. Peak 1136 from nnoeabs.peaks (8.23, 9.07, 122.12 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H ILE 27 OK 100 100 100 100 4.1-4.4 1139=100, 94/87=95...(8) Violated in 0 structures by 0.00 A. Peak 1137 from nnoeabs.peaks (7.97, 8.80, 118.07 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 30 + H GLU 28 OK 100 100 100 100 4.1-4.4 1142=99, 1081/94=79...(8) H PHE 34 - H GLU 28 far 0 92 0 - 9.0-9.6 Violated in 4 structures by 0.00 A. Peak 1138 from nnoeabs.peaks (3.51, 8.23, 115.72 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + H SER 29 OK 100 100 100 100 4.4-4.7 1143/1081=81, 3.6/94=80...(16) Violated in 0 structures by 0.00 A. Peak 1139 from nnoeabs.peaks (9.07, 8.23, 115.72 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + H SER 29 OK 100 100 100 100 4.1-4.4 87/94=84, 1136=67...(8) Violated in 0 structures by 0.00 A. Peak 1140 from nnoeabs.peaks (8.70, 8.23, 115.72 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 31 + H SER 29 OK 100 100 100 100 4.2-4.5 1146=98, 1082/1081=84...(14) Violated in 17 structures by 0.11 A. Peak 1141 from nnoeabs.peaks (3.98, 7.97, 124.77 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 28 + H VAL 30 OK 100 100 100 100 4.1-4.4 1147/1082=63...(11) HB2 SER 29 + H VAL 30 OK 66 68 100 97 2.8-4.0 1.8/103=70, 4.6=57...(10) HB3 SER 89 - H VAL 30 far 0 90 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1142 from nnoeabs.peaks (8.80, 7.97, 124.77 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H VAL 30 OK 100 100 100 100 4.1-4.4 1137=100, 94/1081=79...(8) Violated in 1 structures by 0.00 A. Peak 1143 from nnoeabs.peaks (3.51, 7.97, 124.77 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + H VAL 30 OK 100 100 100 100 3.3-3.6 4407=82, 4408/698=60...(17) Violated in 0 structures by 0.00 A. Peak 1144 from nnoeabs.peaks (8.31, 7.97, 124.77 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H VAL 30 OK 100 100 100 100 3.7-4.0 109/1082=85, 111/5036=71...(13) Violated in 0 structures by 0.00 A. Peak 1145 from nnoeabs.peaks (4.38, 8.70, 123.11 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 29 + H ALA 31 OK 100 100 100 100 4.7-5.0 3.6/1082=91, 1152/109=89...(12) HA THR 42 - H ALA 31 far 0 100 0 - 9.2-10.5 Violated in 2 structures by 0.00 A. Peak 1146 from nnoeabs.peaks (8.23, 8.70, 123.11 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H ALA 31 OK 100 100 100 100 4.2-4.5 1140=100, 1081/1082=85...(15) Violated in 15 structures by 0.09 A. Peak 1147 from nnoeabs.peaks (3.98, 8.70, 123.11 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + H ALA 31 OK 100 100 100 100 3.4-3.6 4414/703=72, 4412=68...(17) HB2 SER 29 - H ALA 31 far 0 68 0 - 5.4-6.3 Violated in 1 structures by 0.00 A. Peak 1148 from nnoeabs.peaks (3.51, 8.70, 123.11 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + H ALA 31 OK 100 100 100 100 3.8-4.2 4410=76, 1143/1082=67...(15) Violated in 3 structures by 0.00 A. Peak 1149 from nnoeabs.peaks (7.53, 8.70, 123.11 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + H ALA 31 OK 100 100 100 100 4.1-4.6 1156=88, 1084/109=87...(16) H GLN 36 - H ALA 31 far 0 73 0 - 8.5-8.8 QD PHE 83 - H ALA 31 far 0 63 0 - 9.1-10.3 Violated in 4 structures by 0.01 A. Peak 1150 from nnoeabs.peaks (3.75, 8.31, 115.33 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + H ASP 32 OK 100 100 100 100 4.0-4.5 4423=89, 3.6/109=86...(20) Violated in 0 structures by 0.00 A. Peak 1151 from nnoeabs.peaks (7.97, 8.31, 115.33 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 30 + H ASP 32 OK 100 100 100 100 3.7-4.0 1144=76, 1082/109=76...(13) H PHE 34 + H ASP 32 OK 91 92 100 99 3.7-4.2 1160/3.0=61, 4.6/1084=46...(12) Violated in 0 structures by 0.00 A. Peak 1152 from nnoeabs.peaks (4.38, 8.31, 115.33 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: * HA SER 29 + H ASP 32 OK 99 100 100 99 3.6-3.9 4417=67, 4418/706=61...(11) Violated in 20 structures by 0.27 A. Peak 1153 from nnoeabs.peaks (3.98, 8.31, 115.33 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 28 + H ASP 32 OK 100 100 100 100 3.5-4.0 4414/111=79, 1147/109=66...(14) HB2 SER 29 - H ASP 32 far 0 68 0 - 5.5-6.0 HB3 SER 89 - H ASP 32 far 0 90 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 1154 from nnoeabs.peaks (7.99, 8.31, 115.33 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 34 + H ASP 32 OK 99 100 100 99 3.7-4.2 1160/3.0=68, 1162/3.6=50...(12) H VAL 30 + H ASP 32 OK 92 92 100 100 3.7-4.0 1144=68, 1082/109=68...(13) Violated in 0 structures by 0.00 A. Peak 1156 from nnoeabs.peaks (8.70, 7.53, 119.11 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 31 + H TYR 33 OK 100 100 100 100 4.1-4.6 1149=100, 109/1084=90...(16) H ILE 40 - H TYR 33 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1157 from nnoeabs.peaks (3.75, 7.53, 119.11 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + H TYR 33 OK 100 100 100 100 3.3-3.8 4424=97, 4427/711=59...(18) Violated in 0 structures by 0.00 A. Peak 1158 from nnoeabs.peaks (4.38, 7.53, 119.11 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + H TYR 33 OK 100 100 100 100 4.0-4.5 4422=98, 1152/1084=82...(9) Violated in 0 structures by 0.00 A. Peak 1160 from nnoeabs.peaks (4.30, 7.99, 112.45 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 32 + H PHE 34 OK 99 100 100 99 4.0-4.5 4437=89, 1167/1086=50...(9) Violated in 20 structures by 0.72 A. Peak 1162 from nnoeabs.peaks (3.89, 7.99, 112.45 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 31 + H PHE 34 OK 100 100 100 100 3.2-3.7 5426/5193=65...(13) HB3 SER 75 - H PHE 34 far 0 99 0 - 8.9-11.8 HA2 GLY 38 - H PHE 34 far 0 57 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1163 from nnoeabs.peaks (3.75, 7.99, 112.45 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + H PHE 34 OK 100 100 100 100 4.1-4.7 4427/119=69, 5060/723=60...(16) Violated in 7 structures by 0.06 A. Peak 1165 from nnoeabs.peaks (4.20, 8.35, 118.82 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 33 + H LYS 35 OK 100 100 100 100 3.8-4.0 4444=100, 3.6/1086=91...(7) HA ILE 37 - H LYS 35 far 0 71 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 1167 from nnoeabs.peaks (4.30, 8.35, 118.82 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + H LYS 35 OK 100 100 100 100 3.2-3.6 4438=88, 1160/1086=55...(13) Violated in 1 structures by 0.00 A. Peak 1168 from nnoeabs.peaks (3.89, 8.35, 118.82 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 31 + H LYS 35 OK 100 100 100 100 4.1-4.5 4436=100, 5426/5226=84...(9) HA2 GLY 38 - H LYS 35 far 0 57 0 - 7.4-7.7 HB3 SER 75 - H LYS 35 far 0 99 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 1170 from nnoeabs.peaks (7.99, 7.50, 116.16 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + H GLN 36 OK 100 100 100 100 4.2-4.6 1086/132=92, 5189/134=67...(12) H VAL 30 - H GLN 36 far 0 92 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1171 from nnoeabs.peaks (4.20, 7.50, 116.16 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HA TYR 33 + H GLN 36 OK 98 100 100 98 4.0-4.5 4445=56, 4444/132=49...(10) HA ILE 37 + H GLN 36 OK 70 71 100 99 5.3-5.4 3.0/1088=85, 3.6/5256=56...(10) Violated in 0 structures by 0.00 A. Peak 1173 from nnoeabs.peaks (7.20, 8.06, 114.38 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + H SER 75 OK 100 100 100 100 4.1-4.9 1177=89, 346/1116=85...(10) HD22 ASN 14 - H SER 75 far 5 98 5 - 5.8-10.4 Violated in 6 structures by 0.04 A. Peak 1174 from nnoeabs.peaks (4.40, 7.44, 122.42 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 74 + H ALA 76 OK 99 100 100 99 3.8-4.4 3.5/1116=61, 4452/346=55...(10) HA PRO 73 + H ALA 76 OK 96 99 100 97 3.4-3.7 6305/937=60, 2.5/6372=35...(13) HA ASP 71 - H ALA 76 far 0 98 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 1175 from nnoeabs.peaks (7.87, 7.44, 122.42 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + H ALA 76 OK 100 100 100 100 4.0-4.3 1181=100, 1118/346=79...(15) Violated in 0 structures by 0.00 A. Peak 1176 from nnoeabs.peaks (4.02, 7.20, 116.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + H LYS 77 OK 100 100 100 100 4.3-4.9 4458=94, 3.6/346=92...(7) Violated in 0 structures by 0.00 A. Peak 1177 from nnoeabs.peaks (8.06, 7.20, 116.16 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H SER 75 + H LYS 77 OK 100 100 100 100 4.1-4.9 1173=100, 1116/346=89...(10) H VAL 68 - H LYS 77 far 0 68 0 - 9.7-10.6 Violated in 1 structures by 0.01 A. Peak 1178 from nnoeabs.peaks (4.40, 7.20, 116.16 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 74 + H LYS 77 OK 100 100 100 100 3.6-4.0 4452=98, 1183/1118=50...(9) HA PRO 73 + H LYS 77 OK 87 99 100 88 4.0-5.1 6305/348=57, 4.5/4452=38...(7) HA ASP 71 - H LYS 77 far 0 98 0 - 9.9-10.9 Violated in 2 structures by 0.00 A. Peak 1179 from nnoeabs.peaks (8.12, 7.20, 116.16 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + H LYS 77 OK 100 100 100 100 4.2-4.6 1186=88, 1119/1118=82...(11) H ASN 13 - H LYS 77 poor 6 63 45 22 4.4-8.4 6398/348=13, 4.0/1269=7 H ILE 39 - H LYS 77 far 0 100 0 - 8.8-10.5 Violated in 18 structures by 0.13 A. Peak 1180 from nnoeabs.peaks (3.60, 7.87, 119.69 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + H ALA 78 OK 100 100 100 100 4.5-4.8 3.6/1118=85...(12) Violated in 2 structures by 0.00 A. Peak 1181 from nnoeabs.peaks (7.44, 7.87, 119.69 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + H ALA 78 OK 100 100 100 100 4.0-4.3 1175=93, 346/1118=77...(15) QD PHE 34 - H ALA 78 far 0 92 0 - 7.5-9.4 Violated in 2 structures by 0.00 A. Peak 1182 from nnoeabs.peaks (4.02, 7.87, 119.69 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + H ALA 78 OK 100 100 100 100 3.4-3.8 4459=80, 4460/950=75...(10) Violated in 1 structures by 0.00 A. Peak 1183 from nnoeabs.peaks (4.40, 7.87, 119.69 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 74 + H ALA 78 OK 100 100 100 100 3.9-4.7 4457=92, 4452/1118=66...(10) HA PRO 73 - H ALA 78 far 0 99 0 - 6.5-7.3 Violated in 18 structures by 0.20 A. Peak 1184 from nnoeabs.peaks (7.57, 7.87, 119.69 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + H ALA 78 OK 100 100 100 100 4.0-4.4 1191=100, 1120/1119=83...(11) QD PHE 83 - H ALA 78 far 0 93 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1185 from nnoeabs.peaks (3.79, 8.12, 120.33 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + H ALA 79 OK 100 100 100 100 4.5-5.0 3.6/1119=82...(9) HA ILE 40 - H ALA 79 far 0 100 0 - 9.2-10.0 Violated in 16 structures by 0.11 A. Peak 1186 from nnoeabs.peaks (7.20, 8.12, 120.33 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 77 + H ALA 79 OK 100 100 100 100 4.2-4.6 1179=94, 1118/1119=86...(11) Violated in 5 structures by 0.02 A. Peak 1187 from nnoeabs.peaks (3.60, 8.12, 120.33 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 76 + H ALA 79 OK 99 100 100 99 3.7-4.1 4466/953=68, 4464=68...(11) Violated in 17 structures by 0.13 A. Peak 1188 from nnoeabs.peaks (4.02, 8.12, 120.33 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + H ALA 79 OK 100 100 100 100 3.7-4.3 4460/361=87, 4462=77...(7) Violated in 0 structures by 0.00 A. Peak 1190 from nnoeabs.peaks (4.16, 7.57, 119.63 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 78 + H ILE 80 OK 100 100 100 100 3.8-4.6 4473=98, 1197/1121=86...(12) Violated in 0 structures by 0.00 A. Peak 1191 from nnoeabs.peaks (7.87, 7.57, 119.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + H ILE 80 OK 100 100 100 100 4.0-4.4 1184=97, 1119/1120=82...(11) Violated in 0 structures by 0.00 A. Peak 1192 from nnoeabs.peaks (3.79, 7.57, 119.63 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + H ILE 80 OK 100 100 100 100 3.6-3.8 4469=67, 6528/960=58...(13) HB3 SER 11 - H ILE 80 far 0 100 0 - 9.7-15.5 Violated in 3 structures by 0.01 A. Peak 1193 from nnoeabs.peaks (3.60, 7.57, 119.63 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + H ILE 80 OK 100 100 100 100 4.3-5.4 4467=88, 4466/364=87...(9) Violated in 15 structures by 0.17 A. Peak 1194 from nnoeabs.peaks (8.49, 7.57, 119.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * H TRP 82 + H ILE 80 OK 100 100 100 100 3.4-3.7 4.6/1121=57, 1201=52...(18) H PHE 83 + H ILE 80 OK 92 92 100 100 4.3-4.7 1208/3.6=51, 6602/364=49...(19) H ALA 98 - H ILE 80 far 0 85 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1195 from nnoeabs.peaks (4.27, 7.96, 117.78 ppm; 4.48 A): 3 out of 4 assignments used, quality = 1.00: * HA ALA 79 + H ASP 81 OK 99 100 100 99 4.7-5.4 3.6/1121=77, 3.0/1196=67...(10) HA ALA 79 + H ASP 84 OK 51 59 90 95 5.4-6.0 4799/4.6=54, 1208/4.7=47...(9) HA3 GLY 85 + H ASP 84 OK 43 58 75 98 5.4-6.2 3.0/394=64, ~7165=47...(7) HA3 GLY 85 - H ASP 81 far 0 100 0 - 9.5-10.5 Violated in 15 structures by 0.03 A. Peak 1196 from nnoeabs.peaks (8.12, 7.96, 117.78 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + H ASP 81 OK 100 100 100 100 4.7-5.0 1120/1121=77, 7133=74...(10) H ALA 79 - H ASP 84 far 0 59 0 - 7.1-7.7 H ASN 13 - H ASP 81 far 0 63 0 - 9.3-13.9 Violated in 20 structures by 0.50 A. Peak 1197 from nnoeabs.peaks (4.16, 7.96, 117.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 78 + H ASP 81 OK 99 100 100 99 3.3-3.7 4474=77, 4475/963=61...(12) HA ALA 78 - H ASP 84 far 0 59 0 - 7.2-8.2 Violated in 2 structures by 0.01 A. Peak 1198 from nnoeabs.peaks (3.79, 7.96, 117.78 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 77 + H ASP 81 OK 100 100 100 100 4.3-5.1 4471/367=71...(13) HA LYS 77 - H ASP 84 far 0 59 0 - 8.2-9.2 HB3 SER 11 - H ASP 81 far 0 100 0 - 8.8-16.6 Violated in 15 structures by 0.25 A. Peak 1200 from nnoeabs.peaks (3.42, 8.49, 117.22 ppm; 4.63 A): 3 out of 5 assignments used, quality = 1.00: * HA ILE 80 + H TRP 82 OK 98 100 100 98 3.9-4.1 4487=49, 3.6/372=43...(13) HB2 PHE 83 + H TRP 82 OK 75 95 90 88 6.0-6.2 2.4/1201=38, 1.8/3502=36...(7) HB2 PHE 70 + H ASP 72 OK 28 32 100 87 2.5-2.9 325/4.6=38, 6223/4.5=32...(8) HB2 PHE 34 - H TRP 82 far 0 100 0 - 8.4-9.7 HB2 PHE 34 - H ASP 72 far 0 45 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1201 from nnoeabs.peaks (7.57, 8.49, 117.22 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 80 + H TRP 82 OK 100 100 100 100 3.4-3.7 1121/4.6=52, 1194=46...(18) QD PHE 83 + H TRP 82 OK 92 93 100 99 4.3-5.0 4799/1202=37...(16) Violated in 0 structures by 0.00 A. Peak 1202 from nnoeabs.peaks (4.27, 8.49, 117.22 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 79 + H TRP 82 OK 99 100 100 99 3.4-4.0 4481=51, 4485/968=51...(15) HD2 PRO 73 + H ASP 72 OK 43 43 100 99 4.9-5.0 6328/3.0=66, 4.8=50...(13) HA3 GLY 85 - H TRP 82 far 0 100 0 - 8.7-9.7 HA VAL 68 - H ASP 72 far 0 29 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1203 from nnoeabs.peaks (4.16, 8.49, 117.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 78 + H TRP 82 OK 100 100 100 100 3.7-4.3 4479=87, 2.1/6576=74...(11) HB THR 15 - H ASP 72 far 0 25 0 - 9.7-10.8 Violated in 4 structures by 0.01 A. Peak 1207 from nnoeabs.peaks (3.42, 8.48, 111.91 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 80 + H PHE 83 OK 95 100 100 95 3.4-3.7 4491/978=39...(17) HB2 PHE 83 + H PHE 83 OK 93 95 100 98 3.7-3.7 1.8/978=69, 4.0=59...(14) HB2 PHE 34 - H PHE 83 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 1208 from nnoeabs.peaks (4.27, 8.48, 111.91 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + H PHE 83 OK 100 100 100 100 3.4-3.9 2.1/6602=64, 4483/378=58...(16) HA3 GLY 85 - H PHE 83 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 1211 from nnoeabs.peaks (4.31, 7.95, 118.26 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.97: * HA ASP 81 + H ASP 84 OK 91 100 100 91 3.4-5.6 4496/985=42, 4498/986=41...(6) HA ASP 81 + H ASP 81 OK 59 59 100 100 2.8-2.9 3.0=100 HA PHE 34 - H ASP 84 far 0 85 0 - 8.0-9.8 HA PHE 34 - H ASP 81 far 0 44 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 4503 from nnoeabs.peaks (8.47, 7.02, 110.91 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: H ALA 98 + HD21 ASN 13 OK 100 100 100 100 1.8-5.0 6994=97, 1059/4517=67...(11) H THR 15 + HD21 ASN 13 OK 67 85 85 92 4.0-6.4 4562/4517=39...(9) Violated in 2 structures by 0.04 A. Peak 4504 from nnoeabs.peaks (8.48, 7.27, 110.91 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: H ALA 98 + HD22 ASN 13 OK 100 100 100 100 2.4-4.8 6994/1.7=87, 458/4512=66...(10) H THR 15 + HD22 ASN 13 OK 58 73 90 88 4.1-6.6 4559/3.5=38, 4503/1.7=35...(7) Violated in 1 structures by 0.00 A. Peak 4507 from nnoeabs.peaks (7.34, 7.02, 110.91 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 97 + HD21 ASN 13 OK 100 100 100 100 2.3-5.1 2.4/4510=66, 4506/3.5=55...(10) Violated in 7 structures by 0.14 A. Peak 4509 from nnoeabs.peaks (2.90, 7.02, 110.91 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: HB3 PHE 97 + HD21 ASN 13 OK 96 96 100 100 3.5-4.9 1.8/4510=91, 4511/1.7=83...(8) Violated in 2 structures by 0.02 A. Peak 4510 from nnoeabs.peaks (3.20, 7.02, 110.91 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HB2 PHE 97 + HD21 ASN 13 OK 100 100 100 100 2.0-3.5 4512/1.7=77, 6981=75...(9) Violated in 0 structures by 0.00 A. Peak 4511 from nnoeabs.peaks (2.90, 7.27, 110.91 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: HB3 PHE 97 + HD22 ASN 13 OK 96 96 100 100 3.3-4.7 1.8/4512=88, 4509/1.7=74...(8) Violated in 3 structures by 0.02 A. Peak 4512 from nnoeabs.peaks (3.20, 7.27, 110.91 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: HB2 PHE 97 + HD22 ASN 13 OK 97 98 100 99 1.9-3.2 4510/1.7=74, 1.8/4511=63...(9) Violated in 0 structures by 0.00 A. Peak 4513 from nnoeabs.peaks (4.15, 7.27, 110.91 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.97: HA THR 99 + HD22 ASN 13 OK 93 93 100 100 3.7-5.8 7131=89, 7132/1.7=71...(9) HB THR 15 + HD22 ASN 13 OK 58 78 90 83 4.8-7.1 4568/4519=48...(7) Violated in 1 structures by 0.02 A. Peak 4514 from nnoeabs.peaks (4.15, 7.02, 110.91 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.97: HA THR 99 + HD21 ASN 13 OK 92 93 100 99 3.3-5.2 7132=67, 7131/1.7=63...(8) HB THR 15 + HD21 ASN 13 OK 55 78 85 83 3.8-6.7 4568/4517=49...(8) Violated in 0 structures by 0.00 A. Peak 4517 from nnoeabs.peaks (1.27, 7.02, 110.91 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 98 + HD21 ASN 13 OK 99 100 100 99 3.0-5.5 1059/6994=59...(12) HG12 ILE 16 - HD21 ASN 13 far 4 76 5 - 5.6-10.4 Violated in 8 structures by 0.24 A. Peak 4518 from nnoeabs.peaks (1.10, 7.02, 110.91 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.89: QG2 THR 99 + HD21 ASN 13 OK 89 89 100 100 2.0-4.6 7024=82, 4520/1.7=72...(9) QG2 VAL 95 - HD21 ASN 13 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 4519 from nnoeabs.peaks (1.28, 7.27, 110.91 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 98 + HD22 ASN 13 OK 92 92 100 100 3.6-5.6 4517/1.7=78, ~6994=56...(10) HG12 ILE 16 - HD22 ASN 13 far 0 99 0 - 6.9-10.0 Violated in 5 structures by 0.12 A. Peak 4520 from nnoeabs.peaks (1.09, 7.27, 110.91 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.96: QG2 THR 99 + HD22 ASN 13 OK 96 97 100 100 2.2-5.8 4518/1.7=85...(7) QG2 VAL 95 - HD22 ASN 13 far 0 99 0 - 9.8-12.1 Violated in 2 structures by 0.07 A. Peak 4523 from nnoeabs.peaks (3.06, 7.21, 112.95 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.53: HE2 LYS 41 + HD22 ASN 14 OK 35 93 55 68 3.9-11.3 3.0/5486=33, 3.0/5486=31...(5) HE3 LYS 41 + HD22 ASN 14 OK 28 63 65 68 2.8-10.2 3.0/5486=33, 3.0/5486=31...(5) HB2 SER 75 - HD22 ASN 14 far 0 65 0 - 8.0-12.3 HE2 LYS 77 - HD22 ASN 14 far 0 99 0 - 9.9-16.1 Violated in 12 structures by 0.99 A. Peak 4525 from nnoeabs.peaks (1.62, 7.21, 112.95 ppm; 4.90 A): 3 out of 5 assignments used, quality = 0.98: HD2 LYS 41 + HD22 ASN 14 OK 74 100 80 93 2.3-9.2 5486=43, 3.0/4523=36...(10) QB ALA 76 + HD22 ASN 14 OK 73 81 100 91 4.6-6.4 7134/4.4=57, 4526/1.7=31...(8) HD3 LYS 41 + HD22 ASN 14 OK 69 100 75 93 2.4-10.1 5486=41, 1.8/5486=38...(10) HB2 MET 50 - HD22 ASN 14 far 9 60 15 - 5.2-10.8 HG12 ILE 40 - HD22 ASN 14 far 0 85 0 - 8.6-12.8 Violated in 6 structures by 0.15 A. Peak 4526 from nnoeabs.peaks (1.62, 7.93, 112.95 ppm; 4.97 A): 3 out of 4 assignments used, quality = 0.93: QB ALA 76 + HD21 ASN 14 OK 66 85 85 91 4.4-6.7 7134/4.4=61, 4531/3.5=32...(7) HD2 LYS 41 + HD21 ASN 14 OK 66 99 80 83 3.2-9.1 5486/1.7=39, ~5486=28...(8) HD3 LYS 41 + HD21 ASN 14 OK 37 99 45 83 4.0-9.9 5486/1.7=36, ~5486=30...(8) HG12 ILE 40 - HD21 ASN 14 far 0 81 0 - 8.9-13.1 Violated in 11 structures by 0.16 A. Peak 4537 from nnoeabs.peaks (4.41, 8.39, 118.50 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.87: HA PRO 73 + H ASN 14 OK 87 89 100 98 3.9-4.6 7135/3.0=82...(5) HA ASP 71 - H ASN 14 far 0 100 0 - 8.0-9.1 HA PRO 74 - H ASN 14 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4538 from nnoeabs.peaks (4.13, 8.39, 118.50 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.64: HB THR 15 + H ASN 14 OK 64 100 100 64 4.4-5.1 615/4.6=59, 4872/12=10 HA THR 99 - H ASN 14 far 10 99 10 - 5.4-8.3 Violated in 17 structures by 0.16 A. Peak 4539 from nnoeabs.peaks (1.60, 8.39, 118.50 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 76 + H ASN 14 OK 100 100 100 100 4.1-4.6 7134/3.0=93, 6400=67...(11) HD3 LYS 41 - H ASN 14 far 0 60 0 - 7.1-11.2 HD2 LYS 41 - H ASN 14 far 0 60 0 - 7.1-10.6 HG2 LYS 77 - H ASN 14 far 0 60 0 - 8.3-11.1 HG3 LYS 77 - H ASN 14 far 0 63 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 4540 from nnoeabs.peaks (7.34, 8.46, 118.65 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.88: QD PHE 97 + H THR 15 OK 88 99 95 94 5.2-6.7 4506/4559=53...(8) Violated in 20 structures by 1.11 A. Peak 4554 from nnoeabs.peaks (5.24, 8.46, 118.65 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: HA SER 69 + H THR 15 OK 100 100 100 100 4.1-4.6 6204/3.0=93, 6184/616=71...(11) HA SER 69 - H THR 42 far 0 61 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 4558 from nnoeabs.peaks (4.61, 8.46, 118.65 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.92: HA ASN 13 + H THR 15 OK 87 99 100 88 3.2-4.4 3.6/7168=59, 3.0/4559=47...(6) HA PRO 49 + H THR 42 OK 38 40 100 94 4.1-4.3 5502/4.0=54, 7143/3.0=51...(10) HA ASP 12 - H THR 15 far 0 99 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 4559 from nnoeabs.peaks (2.72, 8.46, 118.65 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.97: HB3 ASN 13 + H THR 15 OK 97 99 100 98 2.8-5.6 4.6/7168=62...(8) HB3 PHE 17 - H THR 15 far 0 96 0 - 8.1-9.1 HB3 ASP 72 - H THR 15 far 0 100 0 - 9.7-10.7 Violated in 9 structures by 0.20 A. Peak 4561 from nnoeabs.peaks (5.22, 8.81, 118.72 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.85: HA SER 69 + H ILE 16 OK 85 87 100 98 3.4-3.9 4552/22=59, 6211=53...(10) Violated in 15 structures by 0.10 A. Peak 4562 from nnoeabs.peaks (1.27, 8.46, 118.65 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 98 + H THR 15 OK 98 99 100 99 3.7-4.5 4568/615=73, 4569/616=70...(12) HG12 ILE 16 - H THR 15 far 5 90 5 - 5.7-7.5 Violated in 12 structures by 0.08 A. Peak 4563 from nnoeabs.peaks (1.60, 8.46, 118.65 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 76 + H THR 15 OK 99 100 100 99 3.8-4.3 7134/4041=74...(15) HD3 LYS 41 + H THR 42 OK 39 42 100 94 1.9-5.1 3.0/4165=51, 3.0/179=29...(13) HD2 LYS 41 + H THR 42 OK 39 42 100 94 3.3-5.6 3.0/4165=51, 3.0/179=29...(11) HD3 LYS 41 - H THR 15 far 0 78 0 - 6.7-10.9 HD2 LYS 41 - H THR 15 far 0 78 0 - 7.1-10.6 QB ALA 76 - H THR 42 far 0 61 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4572 from nnoeabs.peaks (0.01, 8.81, 118.72 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + H ILE 16 OK 100 100 100 100 4.0-4.6 2.1/7169=96, 6176=95...(15) Violated in 0 structures by 0.00 A. Peak 4573 from nnoeabs.peaks (0.68, 8.81, 118.72 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 18 + H ILE 16 OK 97 97 100 100 4.7-5.2 4598/623=81, 4587/620=74...(13) Violated in 20 structures by 0.28 A. Peak 4576 from nnoeabs.peaks (1.46, 8.81, 118.72 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 67 + H ILE 16 OK 97 97 100 100 4.5-5.4 4570/24=82, 6057=74...(10) HG12 ILE 80 - H ILE 16 far 5 97 5 - 5.9-7.1 QB ALA 31 - H ILE 16 far 0 100 0 - 8.3-9.2 HB ILE 51 - H ILE 16 far 0 99 0 - 9.0-9.6 HB2 LYS 41 - H ILE 16 far 0 99 0 - 9.5-10.4 Violated in 18 structures by 0.37 A. Peak 4577 from nnoeabs.peaks (1.61, 8.81, 118.72 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 76 + H ILE 16 OK 94 95 100 100 3.6-4.4 4589/620=75, 6399/22=52...(11) HB VAL 18 - H ILE 16 far 0 73 0 - 7.2-7.6 HD3 LYS 41 - H ILE 16 far 0 95 0 - 7.4-11.8 HG12 ILE 40 - H ILE 16 far 0 65 0 - 8.6-9.5 HD2 LYS 41 - H ILE 16 far 0 95 0 - 8.7-12.1 Violated in 1 structures by 0.00 A. Peak 4612 from nnoeabs.peaks (5.75, 8.81, 118.72 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + H ILE 16 OK 100 100 100 100 4.3-4.9 6053=84, 311/4637=83...(12) Violated in 7 structures by 0.04 A. Peak 4613 from nnoeabs.peaks (6.99, 8.81, 118.72 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.76: QE PHE 70 + H ILE 16 OK 76 76 100 100 3.4-4.7 2.2/4614=64, 4631/622=61...(14) HD21 ASN 13 - H ILE 16 poor 10 63 35 47 4.9-8.7 4517/6985=24...(4) HD21 ASN 52 - H ILE 16 far 0 100 0 - 6.5-11.2 QE PHE 83 - H ILE 16 far 0 99 0 - 8.2-10.0 QE PHE 17 - H ILE 16 far 0 76 0 - 8.4-9.1 HE22 GLN 19 - H ILE 16 far 0 87 0 - 8.6-15.4 Violated in 3 structures by 0.02 A. Peak 4614 from nnoeabs.peaks (7.07, 8.81, 118.72 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.83: QD PHE 70 + H ILE 16 OK 83 83 100 100 3.1-4.2 2.2/4613=73, 4634/623=64...(10) Violated in 0 structures by 0.00 A. Peak 4637 from nnoeabs.peaks (8.09, 8.81, 118.72 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: H VAL 68 + H ILE 16 OK 99 99 100 100 2.4-3.3 6166=91, 4547/24=53...(19) H ASN 13 - H ILE 16 far 0 100 0 - 7.5-9.4 H ALA 79 - H ILE 16 far 0 60 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4638 from nnoeabs.peaks (8.96, 8.81, 118.72 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: H PHE 70 + H ILE 16 OK 100 100 100 100 3.9-4.7 6216=94, 6218/22=75...(14) H VAL 18 - H ILE 16 poor 19 76 25 - 5.9-6.6 Violated in 3 structures by 0.01 A. Peak 4649 from nnoeabs.peaks (8.48, 9.54, 123.74 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ALA 98 + H PHE 17 OK 100 100 100 100 2.9-3.6 6983=96, 6996/3.6=77...(13) H THR 15 - H PHE 17 far 0 73 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 4655 from nnoeabs.peaks (4.76, 9.54, 123.74 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 97 + H PHE 17 OK 99 100 100 100 3.0-3.8 4615/26=75, 457/6983=70...(6) HA GLN 19 - H PHE 17 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4656 from nnoeabs.peaks (4.37, 9.54, 123.74 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 98 + H PHE 17 OK 100 100 100 100 3.1-4.0 6984=89, 3.0/6983=82...(10) Violated in 0 structures by 0.00 A. Peak 4671 from nnoeabs.peaks (0.98, 9.54, 123.74 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 95 + H PHE 17 OK 100 100 100 100 3.9-4.3 6930=84, 4583/27=71...(16) QB ALA 66 - H PHE 17 far 0 78 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4672 from nnoeabs.peaks (0.69, 9.54, 123.74 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.85: QG2 VAL 18 + H PHE 17 OK 85 85 100 100 4.1-4.5 4598/31=68, 4587/4049=65...(15) QG2 ILE 51 - H PHE 17 far 0 65 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 4673 from nnoeabs.peaks (1.46, 9.54, 123.74 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 67 + H PHE 17 OK 100 100 100 100 3.7-5.0 6081/2.9=93, 6089/4.0=72...(16) HG12 ILE 80 + H PHE 17 OK 93 100 95 98 5.5-6.9 4588/4049=71...(5) HG3 LYS 94 - H PHE 17 far 0 93 0 - 7.1-11.6 HG13 ILE 51 - H PHE 17 far 0 78 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 4684 from nnoeabs.peaks (8.09, 8.94, 127.85 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 68 + H VAL 18 OK 99 99 100 100 3.6-5.4 311/4698=89, 6144/33=81...(15) Violated in 3 structures by 0.02 A. Peak 4698 from nnoeabs.peaks (5.75, 8.94, 127.85 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + H VAL 18 OK 100 100 100 100 2.3-3.3 4657/33=67, 3027/4711=54...(20) Violated in 0 structures by 0.00 A. Peak 4707 from nnoeabs.peaks (0.28, 8.94, 127.85 ppm; 4.38 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + H VAL 18 OK 99 100 100 99 3.9-4.6 4811/634=72, 4783=37...(15) QG2 VAL 68 + H VAL 18 OK 90 92 100 98 3.7-5.2 6155/4698=45...(16) QD1 ILE 16 + H VAL 18 OK 71 73 100 96 3.7-5.7 4598/636=54, 4052/4.6=28...(14) Violated in 0 structures by 0.00 A. Peak 4708 from nnoeabs.peaks (0.97, 8.94, 127.85 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 66 + H VAL 18 OK 96 99 100 97 4.1-4.6 4.4/4698=45, 6036/634=33...(17) QG1 VAL 95 + H VAL 18 OK 94 96 100 99 4.1-4.5 6912/636=43, 6930/4.6=34...(18) QD1 ILE 27 - H VAL 18 far 0 83 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 4709 from nnoeabs.peaks (1.12, 8.94, 127.85 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 95 + H VAL 18 OK 78 78 100 99 5.3-5.8 6907/636=69, 2.1/4708=48...(11) HG LEU 21 + H VAL 18 OK 76 87 100 88 5.2-5.8 7066/636=51, 2.1/4707=35...(6) Violated in 0 structures by 0.00 A. Peak 4710 from nnoeabs.peaks (1.25, 8.94, 127.85 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 98 + H VAL 18 OK 92 92 100 100 4.5-5.2 4666/33=82, 7015/4711=74...(13) Violated in 8 structures by 0.03 A. Peak 4711 from nnoeabs.peaks (1.45, 8.94, 127.85 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 67 + H VAL 18 OK 100 100 100 100 3.2-3.7 6081/33=74, 3027/4698=63...(20) HG3 LYS 94 - H VAL 18 far 0 98 0 - 6.5-10.7 HG13 ILE 51 - H VAL 18 far 0 89 0 - 7.0-10.3 HG12 ILE 80 - H VAL 18 far 0 100 0 - 7.8-9.3 HB ILE 51 - H VAL 18 far 0 99 0 - 8.9-10.2 QB ALA 31 - H VAL 18 far 0 95 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4728 from nnoeabs.peaks (0.30, 8.72, 122.18 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 21 + H GLN 19 OK 80 81 100 99 4.2-5.2 2.1/4729=69, 4811/4.3=51...(12) QG2 VAL 68 - H GLN 19 far 5 99 5 - 6.2-7.4 Violated in 11 structures by 0.09 A. Peak 4729 from nnoeabs.peaks (-0.17, 8.72, 122.18 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 21 + H GLN 19 OK 93 93 100 100 3.4-4.6 2.1/4728=84, 4717/43=77...(14) QD1 ILE 80 - H GLN 19 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 4730 from nnoeabs.peaks (1.10, 8.72, 122.18 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + H GLN 19 OK 100 100 100 100 3.3-4.0 6929=81, 6907/44=67...(16) HG LEU 21 + H GLN 19 OK 98 100 100 98 3.7-4.6 2.1/4728=57, 2.1/4729=49...(10) Violated in 0 structures by 0.00 A. Peak 4731 from nnoeabs.peaks (1.54, 8.72, 122.18 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: HB3 LYS 94 + H GLN 19 OK 99 100 100 99 3.4-4.9 6872=54, 3864/6868=52...(10) HG13 ILE 93 + H GLN 19 OK 38 85 50 90 4.8-5.8 3.2/6798=38, 3.0/6797=37...(8) HB3 LYS 63 - H GLN 19 far 0 97 0 - 9.1-10.7 Violated in 12 structures by 0.20 A. Peak 4740 from nnoeabs.peaks (5.17, 8.72, 122.18 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.96: HA ILE 93 + H GLN 19 OK 86 87 100 99 4.3-5.2 3.6/4745=69, 3.2/6798=49...(10) HA LYS 94 + H GLN 19 OK 73 73 100 99 4.3-4.9 3.0/4745=79, 3.0/6872=56...(8) HA ILE 16 - H GLN 19 far 0 87 0 - 8.9-9.3 Violated in 9 structures by 0.03 A. Peak 4745 from nnoeabs.peaks (8.37, 8.72, 122.18 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.94: H LYS 94 + H GLN 19 OK 94 95 100 99 2.2-3.2 6868=84, 6855/43=39...(16) Violated in 0 structures by 0.00 A. Peak 4749 from nnoeabs.peaks (1.13, 8.21, 109.03 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.84: HG LEU 21 + H GLY 20 OK 66 68 100 97 3.4-4.1 2.1/4750=58, 2.1/4751=46...(11) HB2 LEU 21 + H GLY 20 OK 53 60 90 98 4.4-5.9 4.0/1072=61, 3.1/4750=49...(9) HB3 LEU 21 - H GLY 20 far 7 65 10 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 4750 from nnoeabs.peaks (0.28, 8.21, 109.03 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + H GLY 20 OK 100 100 100 100 4.4-4.9 4781=98, 1473/1072=83...(16) QG2 VAL 68 - H GLY 20 far 0 97 0 - 8.5-9.4 QD1 ILE 16 - H GLY 20 far 0 60 0 - 8.9-10.2 Violated in 14 structures by 0.06 A. Peak 4751 from nnoeabs.peaks (-0.17, 8.21, 109.03 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 21 + H GLY 20 OK 85 85 100 100 3.9-5.3 2.1/4750=88, 4.7/1072=76...(14) Violated in 2 structures by 0.00 A. Peak 4752 from nnoeabs.peaks (0.72, 8.21, 109.03 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 93 + H GLY 20 OK 100 100 100 100 4.1-4.6 6820/2.9=85, 4759/2.9=80...(15) QG2 ILE 51 - H GLY 20 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 4753 from nnoeabs.peaks (0.87, 8.21, 109.03 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 18 + H GLY 20 OK 97 100 100 97 4.4-4.9 43/1071=69, 4687/1072=44...(6) QG2 VAL 30 - H GLY 20 far 0 68 0 - 7.1-8.2 Violated in 2 structures by 0.01 A. Peak 4764 from nnoeabs.peaks (5.52, 8.21, 109.03 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: HA GLU 65 + H GLY 20 OK 98 98 100 100 2.9-4.3 6016=75, 6005/46=70...(11) Violated in 2 structures by 0.01 A. Peak 4767 from nnoeabs.peaks (7.99, 8.21, 109.03 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLY 22 + H GLY 20 OK 100 100 100 100 3.5-5.0 4846=99, 56/1072=83...(11) H LYS 63 - H GLY 20 far 0 100 0 - 7.3-9.1 Violated in 4 structures by 0.06 A. Peak 4796 from nnoeabs.peaks (4.76, 8.47, 117.63 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.91: HA GLN 19 + H LEU 21 OK 91 100 100 91 3.0-3.3 46/1072=77, 6005/6014=42...(4) HA GLN 19 - H ILE 93 far 0 51 0 - 8.1-8.6 HA TYR 54 - H LEU 21 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4797 from nnoeabs.peaks (5.51, 8.47, 117.63 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 65 + H LEU 21 OK 100 100 100 100 3.2-4.1 6014=100, 4764/1072=79...(7) HA GLU 65 - H ILE 93 far 0 51 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4798 from nnoeabs.peaks (4.25, 8.47, 117.63 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 64 + H LEU 21 OK 99 99 100 99 3.9-4.5 4835/56=63, 1.8/5980=63...(10) HA3 GLY 85 + H ILE 93 OK 30 41 100 75 3.4-5.4 3.6/6670=25, 5981=23...(7) HA LYS 63 - H LEU 21 far 0 73 0 - 8.2-8.5 Violated in 6 structures by 0.02 A. Peak 4812 from nnoeabs.peaks (0.73, 8.47, 117.63 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 93 + H LEU 21 OK 100 100 100 100 3.0-3.7 6835/2.9=78, 4820/653=70...(14) QG2 ILE 93 + H ILE 93 OK 50 50 100 100 3.1-3.2 4.0=100 QG2 ILE 51 - H LEU 21 far 0 99 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 4813 from nnoeabs.peaks (0.84, 8.47, 117.63 ppm; 4.20 A): 3 out of 10 assignments used, quality = 0.90: QG2 VAL 25 + H LEU 21 OK 66 76 100 87 4.8-5.3 4814/2.9=35...(10) QG1 VAL 18 + H LEU 21 OK 51 60 100 85 3.4-4.2 4717/653=34, 4687=27...(10) QG2 VAL 30 + H LEU 21 OK 42 99 50 84 5.3-6.2 5108/653=56...(5) QG1 VAL 18 - H ILE 93 poor 5 24 20 - 5.5-6.4 QG1 VAL 30 - H LEU 21 far 0 100 0 - 6.1-7.0 QD2 LEU 62 - H LEU 21 far 0 100 0 - 7.2-8.4 QG2 ILE 80 - H ILE 93 far 0 50 0 - 8.8-9.3 QG2 VAL 25 - H ILE 93 far 0 32 0 - 9.0-10.2 QG1 VAL 30 - H ILE 93 far 0 51 0 - 9.3-10.3 QG2 VAL 30 - H ILE 93 far 0 49 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 4826 from nnoeabs.peaks (0.81, 8.00, 104.72 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 25 + H GLY 22 OK 98 99 100 99 4.1-4.8 2.1/7153=49, 4814/57=32...(21) QG1 VAL 25 + H GLY 22 OK 85 85 100 100 2.8-3.5 2.1/7153=49...(23) QD2 LEU 62 - H GLY 22 far 0 65 0 - 5.6-6.9 QD1 ILE 93 - H GLY 22 far 0 76 0 - 6.5-7.4 QG1 VAL 30 - H GLY 22 far 0 57 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 4827 from nnoeabs.peaks (1.99, 8.00, 104.72 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 25 + H GLY 22 OK 100 100 100 100 3.3-4.0 7153=99, 2.1/4826=50...(14) HB2 GLU 65 - H GLY 22 far 14 93 15 - 6.4-7.3 HB2 GLU 23 - H GLY 22 far 0 93 0 - 6.8-7.0 HG2 GLN 19 - H GLY 22 far 0 90 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 4835 from nnoeabs.peaks (4.25, 8.00, 104.72 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 64 + H GLY 22 OK 97 100 100 97 2.0-3.2 3.0/4847=34, 5982=32...(15) HA LYS 63 - H GLY 22 far 0 68 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 4841 from nnoeabs.peaks (7.36, 8.00, 104.72 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.65: HD21 ASN 91 + H GLY 22 OK 65 100 65 99 5.2-7.0 6774/3.0=70, 4843/656=62...(7) Violated in 20 structures by 1.32 A. Peak 4846 from nnoeabs.peaks (8.22, 8.00, 104.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLY 20 + H GLY 22 OK 100 100 100 100 3.5-5.0 4767=85, 1072/56=78...(11) Violated in 7 structures by 0.12 A. Peak 4847 from nnoeabs.peaks (8.35, 8.00, 104.72 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.82: H GLY 64 + H GLY 22 OK 82 83 100 99 4.2-4.7 3.0/4835=87, 3.0/5979=41...(13) H LYS 94 - H GLY 22 far 0 100 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 4851 from nnoeabs.peaks (6.84, 8.11, 113.44 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: H VAL 25 + H GLU 23 OK 99 100 100 99 4.2-4.9 1076/66=86, 4853/3.0=80...(4) Violated in 0 structures by 0.00 A. Peak 4859 from nnoeabs.peaks (0.80, 8.11, 113.44 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.93: QG1 VAL 25 + H GLU 23 OK 93 96 100 97 4.7-5.1 4863/3.0=68...(7) QG2 VAL 25 - H GLU 23 far 5 93 5 - 6.1-6.7 QD1 ILE 93 - H GLU 23 far 0 90 0 - 9.3-10.5 Violated in 20 structures by 0.09 A. Peak 4868 from nnoeabs.peaks (1.00, 8.39, 116.52 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ASN 24 OK 100 100 100 100 3.8-4.3 5959/2.9=79...(9) QG2 THR 55 - H ASN 24 far 0 65 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 4869 from nnoeabs.peaks (0.80, 8.39, 116.52 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + H ASN 24 OK 98 99 100 100 3.8-4.4 1544/1076=77...(9) QG2 VAL 25 + H ASN 24 OK 80 87 100 92 5.3-5.6 3.9/1076=65, ~4887=42...(6) QD1 ILE 93 - H ASN 24 far 0 96 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4873 from nnoeabs.peaks (3.79, 8.39, 116.52 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: HA2 GLY 22 + H ASN 24 OK 90 92 100 98 3.7-3.8 3.6/66=76, 1.8/4848=66...(10) HA SER 89 - H ASN 24 far 0 97 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 4891 from nnoeabs.peaks (1.26, 6.84, 118.19 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 26 + H VAL 25 OK 99 100 100 99 4.6-5.1 4896/3.0=85, 678/78=75...(5) Violated in 1 structures by 0.00 A. Peak 4892 from nnoeabs.peaks (1.16, 6.84, 118.19 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 21 + H VAL 25 OK 92 100 100 92 4.9-5.7 4901/1544=46...(7) HB2 LEU 21 + H VAL 25 OK 91 100 100 91 4.7-5.5 4901/1544=46...(7) HG13 ILE 27 - H VAL 25 far 0 100 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4893 from nnoeabs.peaks (1.01, 6.84, 118.19 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + H VAL 25 OK 93 95 100 99 2.3-2.9 5963=72, 4902/1544=63...(10) QG2 THR 55 - H VAL 25 far 0 87 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 4916 from nnoeabs.peaks (8.24, 7.30, 111.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H SER 29 + H THR 26 OK 99 99 100 100 3.8-4.2 5011=85, 1081/5055=59...(10) Violated in 0 structures by 0.00 A. Peak 4917 from nnoeabs.peaks (7.99, 7.30, 111.48 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.92: H VAL 30 + H THR 26 OK 92 92 100 100 3.8-4.5 5055=87, 100/4916=54...(9) H GLY 22 - H THR 26 far 0 97 0 - 7.0-7.8 H PHE 34 - H THR 26 far 0 100 0 - 9.3-10.1 H LYS 63 - H THR 26 far 0 97 0 - 9.7-10.6 Violated in 2 structures by 0.01 A. Peak 4920 from nnoeabs.peaks (4.02, 7.30, 111.48 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.97: HB2 SER 29 + H THR 26 OK 97 97 100 100 2.0-3.8 5017=80, 1.8/5019=66...(9) HB3 SER 89 - H THR 26 far 0 83 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 4925 from nnoeabs.peaks (6.98, 7.30, 111.48 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 88 + H THR 26 OK 95 100 100 95 3.2-4.6 5018/5019=53...(8) HD21 ASN 24 - H THR 26 far 5 93 5 - 5.8-9.8 HE22 GLN 48 - H THR 26 far 0 100 0 - 9.1-13.8 Violated in 1 structures by 0.00 A. Peak 4955 from nnoeabs.peaks (0.78, 9.07, 122.12 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 53 + H ILE 27 OK 97 97 100 100 2.1-2.7 5791=70, 5810/3.0=48...(14) QG1 VAL 25 - H ILE 27 far 5 95 5 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 4956 from nnoeabs.peaks (0.64, 9.07, 122.12 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 4987 from nnoeabs.peaks (1.28, 8.80, 118.07 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.96: QG2 THR 26 + H GLU 28 OK 96 97 100 99 4.4-4.7 2.1/5008=85, 4918=73...(5) Violated in 20 structures by 0.76 A. Peak 4988 from nnoeabs.peaks (1.48, 8.80, 118.07 ppm; 4.27 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 31 + H GLU 28 OK 93 93 100 100 4.4-4.7 5079=78, 4414/2.9=77...(17) HB ILE 51 + H GLU 28 OK 62 83 80 94 5.4-6.4 4978/4098=50, 5764/89=39...(8) HG LEU 53 - H GLU 28 far 0 78 0 - 6.2-6.7 Violated in 18 structures by 0.09 A. Peak 5008 from nnoeabs.peaks (4.70, 8.80, 118.07 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.72: HB THR 26 + H GLU 28 OK 72 87 100 83 3.0-3.3 2.1/4987=46, 85/87=36...(8) HA THR 26 - H GLU 28 far 5 90 5 - 4.6-5.0 HA LEU 53 - H GLU 28 far 0 100 0 - 9.0-9.5 Violated in 16 structures by 0.06 A. Peak 5009 from nnoeabs.peaks (4.70, 8.23, 115.72 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.97: HB THR 26 + H SER 29 OK 84 86 100 98 2.8-3.2 5008/94=71, 2.1/5022=68...(6) HA THR 26 + H SER 29 OK 83 90 100 93 4.6-4.8 3.0/5011=60, 3.2/5022=55...(5) HA LEU 53 - H SER 29 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5011 from nnoeabs.peaks (7.32, 8.23, 115.72 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.87: H THR 26 + H SER 29 OK 87 88 100 100 3.8-4.2 4916=73, 5055/1081=55...(10) Violated in 4 structures by 0.03 A. Peak 5021 from nnoeabs.peaks (1.46, 8.23, 115.72 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 31 + H SER 29 OK 100 100 100 100 4.9-5.1 4414/3.6=84, 703/1140=79...(20) HB ILE 51 - H SER 29 far 0 99 0 - 6.9-8.2 Violated in 20 structures by 0.23 A. Peak 5022 from nnoeabs.peaks (1.27, 8.23, 115.72 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 26 + H SER 29 OK 99 100 100 100 4.3-4.5 4919=60, 4987/94=60...(9) Violated in 20 structures by 0.24 A. Peak 5023 from nnoeabs.peaks (0.94, 8.23, 115.72 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 27 + H SER 29 OK 98 98 100 100 4.8-5.0 4095/94=77, 4947/3.6=70...(15) QD1 ILE 27 - H SER 29 poor 19 95 20 - 6.0-6.6 QB ALA 66 - H SER 29 far 0 73 0 - 7.1-8.0 Violated in 20 structures by 0.17 A. Peak 5024 from nnoeabs.peaks (0.85, 8.23, 115.72 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 30 + H SER 29 OK 98 99 100 99 4.1-4.3 3.9/1081=55, 5073=43...(14) QD1 ILE 51 + H SER 29 OK 47 82 70 82 5.0-5.8 5708/1140=35...(7) QG1 VAL 30 - H SER 29 far 0 96 0 - 5.9-6.0 QD2 LEU 62 - H SER 29 far 0 92 0 - 9.0-9.8 QG1 VAL 18 - H SER 29 far 0 86 0 - 9.3-10.3 Violated in 20 structures by 0.23 A. Peak 5036 from nnoeabs.peaks (1.47, 7.97, 124.77 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 31 + H VAL 30 OK 99 99 100 100 4.1-4.2 703/1082=79, 111/1144=51...(19) HB ILE 51 - H VAL 30 far 0 93 0 - 5.7-7.0 HG LEU 53 - H VAL 30 far 0 63 0 - 6.4-7.0 QG2 THR 67 - H VAL 30 far 0 85 0 - 9.6-10.6 Violated in 20 structures by 0.31 A. Peak 5037 from nnoeabs.peaks (0.73, 7.97, 124.77 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.88: QG2 ILE 51 + H VAL 30 OK 88 89 100 100 4.5-5.1 5043/698=64...(15) QD1 ILE 40 - H VAL 30 far 0 93 0 - 6.1-6.3 QG2 ILE 93 - H VAL 30 far 0 93 0 - 8.3-9.3 Violated in 20 structures by 0.73 A. Peak 5038 from nnoeabs.peaks (0.62, 7.97, 124.77 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 53 + H VAL 30 OK 98 98 100 100 4.5-5.1 4959/1143=69...(15) Violated in 10 structures by 0.06 A. Peak 5039 from nnoeabs.peaks (0.95, 7.97, 124.77 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.73: QG2 ILE 27 + H VAL 30 OK 73 73 100 100 4.3-4.5 3.2/1143=66...(11) QD1 ILE 27 - H VAL 30 poor 20 100 20 - 5.2-6.6 QB ALA 66 - H VAL 30 far 15 99 15 - 5.4-6.3 QG1 VAL 95 - H VAL 30 far 0 63 0 - 9.7-10.5 Violated in 20 structures by 0.24 A. Peak 5054 from nnoeabs.peaks (6.97, 7.97, 124.77 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.99: HZ PHE 88 + H VAL 30 OK 94 95 100 100 3.1-4.6 4850/3.0=66, 4848/103=49...(18) QE PHE 88 + H VAL 30 OK 85 87 100 98 4.1-5.1 4743/3.0=59, ~4850=42...(17) HE22 GLN 48 - H VAL 30 far 0 96 0 - 7.7-12.4 QE PHE 70 - H VAL 30 far 0 100 0 - 9.0-9.9 QE PHE 83 - H VAL 30 far 0 89 0 - 9.4-10.6 HD21 ASN 24 - H VAL 30 far 0 63 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 5055 from nnoeabs.peaks (7.31, 7.97, 124.77 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.97: H THR 26 + H VAL 30 OK 97 97 100 100 3.8-4.5 4917=81, 5011/1081=63...(9) Violated in 2 structures by 0.02 A. Peak 5082 from nnoeabs.peaks (0.74, 8.70, 123.11 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 40 + H ALA 31 OK 94 95 100 100 4.0-4.2 5440/703=72, 5426/3.0=68...(22) QG2 ILE 51 + H ALA 31 OK 87 87 100 100 4.1-4.6 2524/5708=60...(17) QG2 ILE 93 - H ALA 31 far 0 92 0 - 9.3-10.4 Violated in 3 structures by 0.01 A. Peak 5083 from nnoeabs.peaks (0.95, 8.70, 123.11 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.73: QG2 ILE 27 + H ALA 31 OK 73 73 100 100 3.4-3.8 7178/703=73...(12) QD1 ILE 27 - H ALA 31 poor 20 100 20 - 5.2-6.6 QB ALA 66 - H ALA 31 far 0 99 0 - 6.0-6.8 QG1 VAL 95 - H ALA 31 far 0 63 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5084 from nnoeabs.peaks (1.99, 8.70, 123.11 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 28 + H ALA 31 OK 98 98 100 100 5.4-5.7 3.0/1147=82, 4998/703=67...(12) HG2 PRO 49 + H ALA 31 OK 90 90 100 100 4.2-5.5 5742/5708=70, ~5095=56...(16) HB VAL 25 - H ALA 31 far 0 99 0 - 8.8-9.5 Violated in 2 structures by 0.02 A. Peak 5085 from nnoeabs.peaks (2.77, 8.70, 123.11 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 34 + H ALA 31 OK 99 100 100 99 4.6-5.5 719/5180=57, 4435/3.0=55...(12) HB2 ASP 32 + H ALA 31 OK 92 92 100 100 4.7-4.9 1680/109=77, 5137=66...(12) Violated in 8 structures by 0.02 A. Peak 5103 from nnoeabs.peaks (0.29, 7.97, 124.77 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 21 + H VAL 30 OK 98 99 100 99 4.9-6.3 4824/5038=59, ~5105=41...(15) QG2 VAL 68 + H VAL 30 OK 98 99 100 99 5.2-6.0 6130/698=62...(14) Violated in 10 structures by 0.11 A. Peak 5113 from nnoeabs.peaks (2.20, 8.31, 115.33 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.95: HB VAL 30 + H ASP 32 OK 95 96 100 100 4.7-5.0 106/109=80, 698/1144=64...(13) HB2 PRO 49 - H ASP 32 far 9 90 10 - 5.9-7.3 HB3 GLN 48 - H ASP 32 far 0 98 0 - 8.4-10.0 HB2 PHE 88 - H ASP 32 far 0 65 0 - 10.0-11.2 Violated in 20 structures by 0.16 A. Peak 5114 from nnoeabs.peaks (1.99, 8.31, 115.33 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 28 + H ASP 32 OK 93 93 100 100 4.7-5.1 3.0/1153=83, 4998/111=68...(10) HG2 PRO 49 + H ASP 32 OK 87 97 90 100 5.6-6.9 7090/1153=62, ~5095=56...(14) HB3 GLN 36 - H ASP 32 far 0 76 0 - 8.4-9.0 HB VAL 25 - H ASP 32 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 5115 from nnoeabs.peaks (1.74, 8.31, 115.33 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.83: HG2 LYS 35 + H ASP 32 OK 83 83 100 100 5.8-6.1 5236/3.0=64, ~5121=50...(17) HD2 LYS 35 - H ASP 32 far 5 100 5 - 4.6-6.6 Violated in 20 structures by 1.34 A. Peak 5116 from nnoeabs.peaks (0.86, 8.31, 115.33 ppm; 3.99 A): 3 out of 7 assignments used, quality = 1.00: QD1 ILE 51 + H ASP 32 OK 97 97 100 99 4.2-4.8 5708/109=66, 5088/3.6=63...(14) QG2 VAL 30 + H ASP 32 OK 91 92 100 99 5.1-5.4 2.1/5113=56, 4.2/109=54...(17) QG1 VAL 30 + H ASP 32 OK 80 81 100 99 4.6-5.0 2.1/5113=56, 4.2/109=54...(16) QG1 VAL 18 - H ASP 32 far 0 99 0 - 8.2-9.6 QG2 ILE 39 - H ASP 32 far 0 73 0 - 9.1-9.7 QG2 ILE 37 - H ASP 32 far 0 95 0 - 9.4-9.9 QG2 THR 42 - H ASP 32 far 0 95 0 - 9.7-11.0 Violated in 3 structures by 0.01 A. Peak 5117 from nnoeabs.peaks (0.76, 8.31, 115.33 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.93: QD1 ILE 40 + H ASP 32 OK 93 93 100 100 4.1-4.3 5440/111=85, 5426/3.6=76...(15) QD1 LEU 53 - H ASP 32 far 0 99 0 - 8.2-8.8 QD1 ILE 93 - H ASP 32 far 0 71 0 - 8.6-9.7 QG1 VAL 25 - H ASP 32 far 0 60 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 5139 from nnoeabs.peaks (6.95, 7.53, 119.11 ppm; 4.30 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 88 + H TYR 33 OK 98 100 100 99 3.4-4.9 5142/710=63, 4745/711=62...(14) HZ PHE 88 + H TYR 33 OK 49 68 95 76 4.6-6.3 4850/1157=33...(10) HZ PHE 83 - H TYR 33 far 0 99 0 - 7.2-8.0 QE PHE 70 - H TYR 33 far 0 93 0 - 7.4-8.1 HE22 GLN 48 - H TYR 33 far 0 71 0 - 9.8-14.4 Violated in 3 structures by 0.01 A. Peak 5163 from nnoeabs.peaks (1.46, 7.53, 119.11 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 31 + H TYR 33 OK 100 100 100 100 4.4-4.9 5078=93, 111/1084=91...(17) HG13 ILE 51 - H TYR 33 far 0 63 0 - 8.1-9.5 HB ILE 51 - H TYR 33 far 0 100 0 - 9.0-9.9 Violated in 16 structures by 0.14 A. Peak 5164 from nnoeabs.peaks (0.85, 7.53, 119.11 ppm; 4.37 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 30 + H TYR 33 OK 99 100 100 99 5.1-5.5 1661/1157=66...(17) QG1 VAL 30 + H TYR 33 OK 98 99 100 100 4.2-5.0 3.2/1157=65, 4.2/1149=47...(21) QD1 ILE 51 + H TYR 33 OK 60 76 85 92 5.2-6.1 5708/1149=39...(12) QG1 VAL 18 - H TYR 33 far 0 81 0 - 6.9-8.4 QG2 ILE 37 - H TYR 33 far 0 100 0 - 8.6-9.0 Violated in 2 structures by 0.01 A. Peak 5171 from nnoeabs.peaks (6.97, 7.99, 112.45 ppm; 4.30 A): 4 out of 5 assignments used, quality = 0.99: QE PHE 83 + H PHE 34 OK 89 96 100 93 4.6-5.3 ~4804=37, 5172/3.0=37...(12) QE PHE 70 + H PHE 34 OK 66 100 70 94 5.2-5.9 5404/5193=39, ~5182=36...(11) QE PHE 88 + H PHE 34 OK 61 76 85 95 4.6-6.2 5142/118=45, 4745/119=42...(11) HZ PHE 83 + H PHE 34 OK 53 73 85 86 5.2-6.2 4804/3.0=41, ~5172=22...(9) HZ PHE 88 - H PHE 34 far 0 99 0 - 6.0-7.6 Violated in 1 structures by 0.00 A. Peak 5180 from nnoeabs.peaks (8.71, 7.99, 112.45 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: H ALA 31 + H PHE 34 OK 100 100 100 100 4.6-5.0 3.0/1162=79, 703/5191=68...(11) H ILE 40 - H PHE 34 far 0 100 0 - 7.8-8.5 Violated in 10 structures by 0.06 A. Peak 5181 from nnoeabs.peaks (6.86, 7.99, 112.45 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.83: QE PHE 34 + H PHE 34 OK 83 83 100 100 4.6-4.8 2.2/723=95, 4.4/719=65...(13) Violated in 20 structures by 0.21 A. Peak 5183 from nnoeabs.peaks (4.92, 7.99, 112.45 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 35 + H PHE 34 OK 99 100 100 100 4.7-4.8 3.0/1086=93...(5) Violated in 9 structures by 0.01 A. Peak 5189 from nnoeabs.peaks (2.04, 7.99, 112.45 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 35 + H PHE 34 OK 100 100 100 100 4.0-4.2 726/1086=93...(8) HB2 LYS 86 - H PHE 34 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 5190 from nnoeabs.peaks (1.75, 7.99, 112.45 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.99: HG2 LYS 35 + H PHE 34 OK 99 99 100 100 4.5-5.0 728/1086=94...(7) HD2 LYS 35 - H PHE 34 far 14 95 15 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 5191 from nnoeabs.peaks (1.46, 7.99, 112.45 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 31 + H PHE 34 OK 99 99 100 100 4.4-4.7 2.1/1162=90...(13) HG13 ILE 51 - H PHE 34 far 0 76 0 - 7.1-8.6 HB ILE 51 - H PHE 34 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 5192 from nnoeabs.peaks (0.85, 7.99, 112.45 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.98: QG1 VAL 30 + H PHE 34 OK 95 96 100 99 3.8-4.6 5070/723=56, 3.2/1163=48...(23) QD1 ILE 51 + H PHE 34 OK 61 85 75 96 4.9-5.6 5088/1162=45...(13) QG2 VAL 30 - H PHE 34 far 0 99 0 - 5.7-6.2 QG1 VAL 18 - H PHE 34 far 0 89 0 - 6.3-7.6 QG2 ILE 37 - H PHE 34 far 0 100 0 - 6.6-7.1 QG2 ILE 16 - H PHE 34 far 0 76 0 - 8.7-9.8 Violated in 18 structures by 0.15 A. Peak 5193 from nnoeabs.peaks (0.75, 7.99, 112.45 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 40 + H PHE 34 OK 100 100 100 100 3.3-3.6 5399=76, 5226/1086=61...(21) QD1 LEU 53 - H PHE 34 far 0 92 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5223 from nnoeabs.peaks (0.30, 7.99, 112.45 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + H PHE 34 OK 100 100 100 100 4.7-5.4 6152/723=80, 2.1/5224=79...(17) QD1 LEU 21 - H PHE 34 far 0 85 0 - 6.8-8.9 Violated in 9 structures by 0.06 A. Peak 5224 from nnoeabs.peaks (0.00, 7.99, 112.45 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + H PHE 34 OK 99 99 100 100 4.5-5.3 6132/5193=85...(13) Violated in 9 structures by 0.08 A. Peak 5225 from nnoeabs.peaks (0.85, 8.35, 118.82 ppm; 4.68 A): 3 out of 6 assignments used, quality = 0.97: QG1 VAL 30 + H LYS 35 OK 82 96 90 95 5.8-6.3 5070/4.3=62...(11) QG2 ILE 37 + H LYS 35 OK 78 100 80 97 6.0-6.3 5245/132=64, 745/5317=63...(8) QD1 ILE 51 + H LYS 35 OK 36 85 45 94 6.1-6.5 5088/4436=59...(8) QG2 VAL 30 - H LYS 35 far 0 99 0 - 7.5-7.9 QG1 VAL 18 - H LYS 35 far 0 89 0 - 8.2-9.3 QG2 ILE 16 - H LYS 35 far 0 76 0 - 9.5-10.3 Violated in 20 structures by 0.38 A. Peak 5226 from nnoeabs.peaks (0.75, 8.35, 118.82 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 40 + H LYS 35 OK 100 100 100 100 2.8-3.2 5430/3.0=53, 5444/726=50...(19) Violated in 0 structures by 0.00 A. Peak 5242 from nnoeabs.peaks (7.82, 8.35, 118.82 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: H ILE 37 + H LYS 35 OK 100 100 100 100 4.1-4.4 5317=99, 1088/132=89...(7) Violated in 0 structures by 0.00 A. Peak 5245 from nnoeabs.peaks (0.85, 7.50, 116.16 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.99: QG2 ILE 37 + H GLN 36 OK 99 100 100 100 5.6-5.7 745/1088=86, 153/5256=60...(10) QG1 VAL 30 - H GLN 36 far 0 95 0 - 7.6-8.2 QD1 ILE 51 - H GLN 36 far 0 87 0 - 8.1-8.6 QG2 VAL 30 - H GLN 36 far 0 99 0 - 9.2-9.8 QG1 VAL 18 - H GLN 36 far 0 90 0 - 9.6-10.3 Violated in 20 structures by 1.10 A. Peak 5253 from nnoeabs.peaks (6.97, 7.50, 116.16 ppm; 4.24 A): 2 out of 5 assignments used, quality = 0.97: QE PHE 83 + H GLN 36 OK 86 92 100 94 4.9-5.2 5294/1088=31...(15) HZ PHE 83 + H GLN 36 OK 76 81 100 95 4.0-4.8 4806/4.0=37, 4807/4.0=34...(14) QE PHE 70 - H GLN 36 far 15 100 15 - 5.5-6.7 QE PHE 88 - H GLN 36 far 0 83 0 - 8.1-9.1 HZ PHE 88 - H GLN 36 far 0 97 0 - 9.8-11.3 Violated in 5 structures by 0.03 A. Peak 5256 from nnoeabs.peaks (7.35, 7.50, 116.16 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.96: H GLY 38 + H GLN 36 OK 96 97 100 100 4.4-4.7 150/1088=82, 5335/3.6=63...(9) HZ2 TRP 82 - H GLN 36 far 0 98 0 - 8.4-10.1 Violated in 20 structures by 0.24 A. Peak 5263 from nnoeabs.peaks (4.22, 6.78, 111.84 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.86: HA TYR 33 + HE21 GLN 36 OK 86 89 100 97 2.9-4.7 5264/1.7=86, 5166/3.5=45...(7) HA ILE 37 - HE21 GLN 36 far 0 99 0 - 7.1-7.8 Violated in 1 structures by 0.00 A. Peak 5264 from nnoeabs.peaks (4.22, 7.63, 111.84 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.88: HA TYR 33 + HE22 GLN 36 OK 88 89 100 99 2.0-4.5 5153=72, 5263/1.7=69...(9) HA ILE 37 - HE22 GLN 36 far 0 99 0 - 5.8-7.0 Violated in 2 structures by 0.01 A. Peak 5266 from nnoeabs.peaks (1.67, 7.81, 116.34 ppm; 4.58 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 79 + H ILE 37 OK 100 100 100 100 4.6-4.9 5271/747=70, 5272/748=67...(9) HG12 ILE 40 - H ILE 37 far 0 60 0 - 6.1-6.6 HD3 LYS 35 - H ILE 37 far 0 90 0 - 6.8-7.4 HB ILE 40 - H ILE 37 far 0 95 0 - 8.3-8.8 HG12 ILE 39 - H ILE 37 far 0 76 0 - 8.3-8.6 Violated in 20 structures by 0.12 A. Peak 5292 from nnoeabs.peaks (4.34, 7.81, 116.34 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 34 + H ILE 37 OK 96 99 100 97 3.4-3.8 5179=71, 3.5/5317=49...(7) HA TRP 82 - H ILE 37 far 0 73 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 5293 from nnoeabs.peaks (4.91, 7.81, 116.34 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.96: HA LYS 35 + H ILE 37 OK 96 100 100 96 3.9-4.3 5335/1089=69...(4) Violated in 13 structures by 0.08 A. Peak 5294 from nnoeabs.peaks (6.98, 7.81, 116.34 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 83 + H ILE 37 OK 98 100 100 98 3.7-4.0 5307/748=37, 5304/746=32...(15) QE PHE 70 + H ILE 37 OK 89 95 100 94 3.9-5.2 5330/1089=29...(13) Violated in 0 structures by 0.00 A. Peak 5317 from nnoeabs.peaks (8.35, 7.81, 116.34 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.99: H LYS 35 + H ILE 37 OK 99 99 100 100 4.1-4.4 5242=95, 132/1088=86...(7) Violated in 0 structures by 0.00 A. Peak 5329 from nnoeabs.peaks (7.06, 7.34, 107.24 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 70 + H GLY 38 OK 99 100 100 99 3.8-4.8 5327/3.0=62, 5325/3.0=61...(9) HZ3 TRP 82 - H GLY 38 far 0 85 0 - 9.1-10.0 Violated in 2 structures by 0.02 A. Peak 5330 from nnoeabs.peaks (6.98, 7.34, 107.24 ppm; 3.95 A): 3 out of 3 assignments used, quality = 0.99: QE PHE 70 + H GLY 38 OK 96 97 100 98 2.7-4.2 2.2/5329=54, 5326/3.0=42...(15) QE PHE 83 + H GLY 38 OK 81 99 90 90 5.0-5.7 5294/1089=31...(9) HZ PHE 83 + H GLY 38 OK 29 57 80 64 4.4-6.1 4836/153=25, 4808/152=21...(6) Violated in 0 structures by 0.00 A. Peak 5331 from nnoeabs.peaks (7.53, 7.34, 107.24 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.83: H GLN 36 + H GLY 38 OK 83 83 100 100 4.4-4.7 3.6/5335=77, 5256=76...(9) H TYR 33 - H GLY 38 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 5335 from nnoeabs.peaks (4.92, 7.34, 107.24 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.71: HA LYS 35 + H GLY 38 OK 71 99 100 71 3.3-3.4 5293/1089=46...(4) Violated in 0 structures by 0.00 A. Peak 5336 from nnoeabs.peaks (1.68, 7.34, 107.24 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 39 + H GLY 38 OK 95 96 100 100 6.0-6.2 1983/1090=66...(13) QB ALA 79 + H GLY 38 OK 95 96 100 99 4.5-5.1 5266/1089=64...(10) HB ILE 40 - H GLY 38 far 0 100 0 - 6.8-7.3 HD3 LYS 35 - H GLY 38 far 0 100 0 - 7.6-7.8 HD2 LYS 77 - H GLY 38 far 0 78 0 - 9.2-12.3 Violated in 3 structures by 0.01 A. Peak 5351 from nnoeabs.peaks (2.37, 8.12, 117.46 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 71 + H ILE 39 OK 100 100 100 100 4.8-5.7 6245=91, 6269/754=89...(12) HB3 PRO 74 - H ILE 39 far 0 99 0 - 8.6-9.9 HG2 PRO 73 - H ILE 39 far 0 92 0 - 9.8-10.8 Violated in 18 structures by 0.37 A. Peak 5362 from nnoeabs.peaks (2.60, 8.12, 117.46 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.93: HB2 ASP 71 + H ILE 39 OK 93 93 100 100 3.9-4.9 6246=79, 6265/754=78...(10) Violated in 1 structures by 0.00 A. Peak 5363 from nnoeabs.peaks (3.05, 8.12, 117.46 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.93: HB2 SER 75 + H ILE 39 OK 93 95 100 99 3.1-4.4 5339/158=78...(6) HE2 LYS 41 - H ILE 39 far 0 100 0 - 9.7-11.6 HE2 LYS 77 - H ILE 39 far 0 78 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 5376 from nnoeabs.peaks (7.06, 8.12, 117.46 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 70 + H ILE 39 OK 96 98 100 98 3.8-4.7 5325/4149=61...(8) Violated in 0 structures by 0.00 A. Peak 5377 from nnoeabs.peaks (8.46, 8.12, 117.46 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: H ASP 71 + H ILE 39 OK 97 97 100 100 4.4-5.1 6258/1976=69...(10) H ASP 72 + H ILE 39 OK 87 89 100 99 4.5-5.3 6301=53, 4.5/5362=52...(8) Violated in 0 structures by 0.00 A. Peak 5411 from nnoeabs.peaks (4.83, 8.71, 131.84 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.92: HA PHE 70 + H ILE 40 OK 92 92 100 100 4.8-5.1 5410/3.0=92...(10) Violated in 8 structures by 0.01 A. Peak 5456 from nnoeabs.peaks (0.02, 8.68, 130.16 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.90: QG1 VAL 68 + H LYS 41 OK 90 90 100 100 4.4-5.1 5451/170=85, 5448/168=71...(11) Violated in 2 structures by 0.01 A. Peak 5457 from nnoeabs.peaks (2.03, 8.68, 130.16 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: QE MET 50 + H LYS 41 OK 100 100 100 100 4.2-5.4 5673/769=77, 5672/4.9=64...(14) HB3 MET 50 + H LYS 41 OK 100 100 100 100 5.5-6.1 5697=100, 1.8/5696=85...(11) HG2 PRO 49 - H LYS 41 far 0 63 0 - 7.5-7.9 HB2 LYS 35 - H LYS 41 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 5458 from nnoeabs.peaks (2.37, 8.68, 130.16 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 71 + H LYS 41 OK 100 100 100 100 3.2-4.2 7081/3.0=80, 1.8/6243=72...(20) HG3 MET 50 - H LYS 41 far 5 99 5 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 5468 from nnoeabs.peaks (4.41, 8.68, 130.16 ppm; 4.88 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 71 + H LYS 41 OK 99 99 100 100 3.4-4.3 6242=99, 6263/769=84...(21) HA THR 42 + H LYS 41 OK 68 68 100 100 5.5-5.6 3.0/174=77, ~175=51...(11) HA MET 50 - H LYS 41 far 0 85 0 - 6.6-6.9 HA PRO 73 - H LYS 41 far 0 97 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 5469 from nnoeabs.peaks (4.83, 8.68, 130.16 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 70 + H LYS 41 OK 93 95 100 98 2.2-3.1 5410/168=52, 5416/170=39...(14) HA ILE 51 - H LYS 41 far 0 63 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 5483 from nnoeabs.peaks (8.88, 8.68, 130.16 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: H MET 50 + H LYS 41 OK 99 99 100 100 4.0-4.3 5695=98, 5385/170=82...(9) Violated in 0 structures by 0.00 A. Peak 5484 from nnoeabs.peaks (8.98, 8.68, 130.16 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.87: H PHE 70 + H LYS 41 OK 87 87 100 100 4.4-4.9 3.0/5469=92, 6215=84...(11) Violated in 1 structures by 0.00 A. Peak 5485 from nnoeabs.peaks (7.07, 8.68, 130.16 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 70 + H LYS 41 OK 87 87 100 100 4.7-5.5 3.7/5469=79, 5383/168=74...(9) Violated in 19 structures by 0.38 A. Peak 5504 from nnoeabs.peaks (2.38, 8.47, 118.31 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: HG3 MET 50 + H THR 42 OK 100 100 100 100 2.7-5.0 7092/3.0=78, 5668/176=69...(16) HB3 ASP 71 + H THR 42 OK 98 99 100 99 5.4-6.3 7081/175=85, 6272/177=56...(9) HG2 PRO 73 - H THR 15 far 0 34 0 - 8.5-9.4 HG3 GLN 48 - H THR 42 far 0 71 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 5506 from nnoeabs.peaks (8.89, 8.47, 118.31 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.97: H MET 50 + H THR 42 OK 97 97 100 100 3.8-4.4 7052/3.0=84, 5509/779=74...(11) H PHE 97 - H THR 15 far 0 62 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 5513 from nnoeabs.peaks (8.64, 8.81, 124.15 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + H ASN 43 OK 100 100 100 100 3.5-4.0 5581/187=82...(6) Violated in 0 structures by 0.00 A. Peak 5520 from nnoeabs.peaks (7.67, 8.81, 124.15 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.96: H GLN 48 + H ASN 43 OK 93 93 100 100 3.3-3.9 5585=92, 5608/782=59...(7) HD21 ASN 43 + H ASN 43 OK 41 83 55 91 4.5-6.0 3.5/782=64, 3.5/783=61, 5.7=35 H SER 69 - H ASN 43 far 0 99 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 5521 from nnoeabs.peaks (4.59, 8.81, 124.15 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 49 + H ASN 43 OK 95 100 100 95 3.7-3.9 5502/187=58, 5631/185=57...(8) Violated in 20 structures by 0.16 A. Peak 5524 from nnoeabs.peaks (2.38, 8.81, 124.15 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 50 + H ASN 43 OK 100 100 100 100 3.7-4.9 1.8/5525=82, 5703=79...(10) HB3 ASP 71 - H ASN 43 far 0 100 0 - 9.3-10.1 Violated in 15 structures by 0.23 A. Peak 5525 from nnoeabs.peaks (2.27, 8.81, 124.15 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HG2 MET 50 + H ASN 43 OK 99 100 100 99 3.4-4.1 1.8/5524=72, 5025/185=61...(9) HG2 GLU 28 - H ASN 43 far 0 99 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 5526 from nnoeabs.peaks (2.02, 8.81, 124.15 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.92: QE MET 50 + H ASN 43 OK 89 99 90 100 3.7-6.4 5690/2.9=83, 3.3/5525=72...(8) HB3 MET 50 + H ASN 43 OK 25 100 25 98 6.1-6.7 2.9/5525=78, 2.9/5524=74...(5) HG2 PRO 49 - H ASN 43 far 0 78 0 - 6.4-6.6 Violated in 6 structures by 0.24 A. Peak 5540 from nnoeabs.peaks (1.14, 7.65, 113.88 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 46 + HD21 ASN 43 OK 97 97 100 100 2.9-4.8 5542/1.7=93, 5531/3.5=57...(6) HG13 ILE 27 - HD21 ASN 43 far 0 78 0 - 9.4-14.7 Violated in 1 structures by 0.00 A. Peak 5541 from nnoeabs.peaks (1.95, 7.20, 113.88 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.95: HB2 LYS 45 + HD22 ASN 43 OK 78 100 100 78 1.9-3.9 4.0/5545=50...(4) HB3 LYS 45 + HD22 ASN 43 OK 78 100 100 78 2.3-4.5 4.0/5545=50...(4) Violated in 0 structures by 0.00 A. Peak 5542 from nnoeabs.peaks (1.14, 7.20, 113.88 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 46 + HD22 ASN 43 OK 95 97 100 97 3.5-4.2 5540/1.7=59, 5570=57...(9) HG13 ILE 27 - HD22 ASN 43 far 0 78 0 - 9.3-15.3 Violated in 2 structures by 0.01 A. Peak 5545 from nnoeabs.peaks (7.22, 7.42, 105.38 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.83: HD22 ASN 43 + H THR 46 OK 83 85 100 98 3.7-5.2 3.5/5554=67, 3.5/5553=57...(6) Violated in 7 structures by 0.06 A. Peak 5546 from nnoeabs.peaks (1.14, 8.31, 117.32 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.94: QG2 THR 46 + H LYS 45 OK 94 97 100 97 3.9-4.6 799/1095=70, 4.3/5547=48...(9) Violated in 11 structures by 0.03 A. Peak 5547 from nnoeabs.peaks (8.64, 8.31, 117.32 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + H LYS 45 OK 100 100 100 100 3.3-4.7 207/1095=81, 5548=72...(7) Violated in 3 structures by 0.02 A. Peak 5548 from nnoeabs.peaks (8.33, 8.64, 111.48 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.80: H LYS 45 + H GLY 47 OK 80 81 100 99 3.3-4.7 5547=76, 3.6/5574=69...(7) Violated in 3 structures by 0.01 A. Peak 5549 from nnoeabs.peaks (8.33, 8.31, 111.48 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 5550 from nnoeabs.peaks (7.66, 8.31, 117.32 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.98: H GLN 48 + H LYS 45 OK 92 100 95 98 5.5-6.6 5586/1095=76...(3) HD21 ASN 43 + H LYS 45 OK 69 97 100 71 2.8-4.6 5540/5546=53, 5571/1095=38 Violated in 0 structures by 0.00 A. Peak 5553 from nnoeabs.peaks (2.55, 7.42, 105.38 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASN 43 + H THR 46 OK 100 100 100 100 4.3-5.1 1.8/5554=92, 5517=88...(7) Violated in 11 structures by 0.06 A. Peak 5554 from nnoeabs.peaks (3.27, 7.42, 105.38 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASN 43 + H THR 46 OK 100 100 100 100 2.7-3.6 5515=66, 5575/207=62...(8) Violated in 0 structures by 0.00 A. Peak 5555 from nnoeabs.peaks (3.68, 7.42, 105.38 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.97: HA2 GLY 47 + H THR 46 OK 97 99 100 98 4.0-4.7 3.0/207=83, 3.6/5586=56...(5) HD3 PRO 49 - H THR 46 far 0 93 0 - 8.3-9.1 Violated in 10 structures by 0.17 A. Peak 5556 from nnoeabs.peaks (4.00, 7.42, 105.38 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.89: HA LYS 44 + H THR 46 OK 89 95 100 94 3.5-4.2 5574/207=71, 3.6/1095=68 Violated in 0 structures by 0.00 A. Peak 5571 from nnoeabs.peaks (7.66, 7.42, 105.38 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: H GLN 48 + H THR 46 OK 100 100 100 100 3.7-4.2 5586=87, 1097/207=72...(10) HD21 ASN 43 + H THR 46 OK 89 97 100 92 3.1-5.2 1.7/5545=53, 3.5/5554=47...(5) Violated in 1 structures by 0.00 A. Peak 5574 from nnoeabs.peaks (4.00, 8.64, 111.48 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 44 + H GLY 47 OK 95 99 100 96 3.5-4.3 5544=54, 5498/5581=52...(5) HA GLU 28 - H GLY 47 far 0 85 0 - 9.8-12.3 Violated in 10 structures by 0.09 A. Peak 5575 from nnoeabs.peaks (3.27, 8.64, 111.48 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASN 43 + H GLY 47 OK 100 100 100 100 2.5-3.7 5608/1097=66...(10) Violated in 0 structures by 0.00 A. Peak 5576 from nnoeabs.peaks (2.56, 8.64, 111.48 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASN 43 + H GLY 47 OK 98 98 100 100 4.2-5.3 1.8/5575=89...(9) Violated in 17 structures by 0.32 A. Peak 5578 from nnoeabs.peaks (2.38, 8.64, 111.48 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: HG3 MET 50 - H GLY 47 far 0 100 0 - 7.4-8.3 Violated in 20 structures by 3.31 A. Peak 5579 from nnoeabs.peaks (1.94, 8.64, 111.48 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.96: HB2 LYS 45 + H GLY 47 OK 82 96 90 95 4.4-6.2 4.0/207=69, 4.0/5547=48...(5) HB3 LYS 45 + H GLY 47 OK 77 96 85 95 4.7-6.1 4.0/207=69, 4.0/5547=48...(5) HG3 PRO 49 - H GLY 47 far 0 100 0 - 8.7-9.3 Violated in 15 structures by 0.22 A. Peak 5580 from nnoeabs.peaks (1.83, 8.64, 111.48 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.73: HB2 GLN 48 + H GLY 47 OK 73 76 100 97 4.1-4.8 3.8/1097=74...(9) Violated in 10 structures by 0.06 A. Peak 5581 from nnoeabs.peaks (0.88, 8.64, 111.48 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 42 + H GLY 47 OK 100 100 100 100 3.0-3.6 5511=75, 5499/3.0=62...(9) QD1 ILE 51 - H GLY 47 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 5585 from nnoeabs.peaks (8.81, 7.66, 118.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ASN 43 + H GLN 48 OK 99 100 100 99 3.3-3.9 782/5608=64, 5520=61...(7) H GLU 28 - H GLN 48 far 0 99 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 5586 from nnoeabs.peaks (7.43, 7.66, 118.77 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: H THR 46 + H GLN 48 OK 100 100 100 100 3.7-4.2 207/1097=76, 2.9/5593=53...(10) Violated in 6 structures by 0.02 A. Peak 5590 from nnoeabs.peaks (4.39, 7.66, 118.77 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: HB THR 46 + H GLN 48 OK 99 100 100 100 2.9-4.5 5567=63, 2.1/5609=59...(10) HA THR 42 + H GLN 48 OK 32 99 35 93 4.8-5.5 185/5585=53...(9) Violated in 3 structures by 0.06 A. Peak 5591 from nnoeabs.peaks (5.64, 7.66, 118.77 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 5593 from nnoeabs.peaks (4.50, 7.66, 118.77 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.73: HA THR 46 + H GLN 48 OK 73 73 100 99 4.3-4.9 3.6/1097=77, 2.9/5586=71...(4) Violated in 18 structures by 0.23 A. Peak 5594 from nnoeabs.peaks (3.85, 7.66, 118.77 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 49 + H GLN 48 OK 99 99 100 100 4.7-5.1 5632/3.0=91, 4.8=88...(14) Violated in 20 structures by 0.35 A. Peak 5607 from nnoeabs.peaks (2.55, 7.66, 118.77 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.85: HB3 ASN 43 + H GLN 48 OK 85 100 85 100 4.6-5.7 1.8/5608=88, 783/5585=54...(9) Violated in 20 structures by 1.22 A. Peak 5608 from nnoeabs.peaks (3.28, 7.66, 118.77 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASN 43 + H GLN 48 OK 97 99 100 98 3.3-4.2 1.8/5607=57, 782/5585=42...(11) Violated in 18 structures by 0.34 A. Peak 5609 from nnoeabs.peaks (1.15, 7.66, 118.77 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.83: QG2 THR 46 + H GLN 48 OK 83 83 100 100 1.9-4.3 2.1/5567=66, 4.3/1097=55...(10) HG13 ILE 27 - H GLN 48 far 0 96 0 - 8.1-11.3 Violated in 17 structures by 0.10 A. Peak 5610 from nnoeabs.peaks (0.88, 7.66, 118.77 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 42 + H GLN 48 OK 99 99 100 100 2.8-3.9 5512=88, 7189/3.0=61...(10) QD1 ILE 51 - H GLN 48 far 0 97 0 - 7.9-8.4 Violated in 1 structures by 0.00 A. Peak 5656 from nnoeabs.peaks (1.45, 8.88, 124.20 ppm; 4.17 A): 4 out of 6 assignments used, quality = 1.00: HB ILE 51 + H MET 50 OK 90 97 95 98 5.2-5.7 2493/221=54, 3.2/5709=46...(11) HG13 ILE 51 + H MET 50 OK 88 95 95 98 3.5-5.7 2.1/5709=55, 2514/221=44...(16) QB ALA 31 + H MET 50 OK 85 89 100 96 4.2-5.6 5093/3.8=52...(11) HB2 LYS 41 + H MET 50 OK 75 76 100 99 3.3-3.9 5668/2472=44...(14) QG2 THR 67 - H MET 50 far 0 99 0 - 8.9-10.2 HG2 LYS 44 - H MET 50 far 0 68 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 5657 from nnoeabs.peaks (0.83, 8.88, 124.20 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.84: QG2 ILE 40 + H MET 50 OK 84 85 100 100 2.5-2.9 5385=72, 5622/3.8=39...(21) QG1 VAL 30 - H MET 50 far 0 99 0 - 7.1-8.2 QG2 VAL 30 - H MET 50 far 0 96 0 - 8.5-9.7 QG2 ILE 16 - H MET 50 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 5658 from nnoeabs.peaks (0.91, 8.88, 124.20 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.73: QG2 ILE 27 + H MET 50 OK 73 85 90 96 4.4-5.7 4965/3.8=43...(11) QG2 ILE 39 - H MET 50 far 0 76 0 - 7.0-7.2 QD1 ILE 39 - H MET 50 far 0 100 0 - 9.7-10.0 Violated in 20 structures by 0.80 A. Peak 5695 from nnoeabs.peaks (8.68, 8.88, 124.20 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.99: H LYS 41 + H MET 50 OK 99 99 100 100 4.0-4.3 5483=94, 170/5385=82...(9) H ILE 40 - H MET 50 far 0 63 0 - 6.9-7.2 H ALA 31 - H MET 50 far 0 81 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 5725 from nnoeabs.peaks (4.93, 7.71, 126.17 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: HA ASN 52 + H ILE 51 OK 98 100 100 98 4.7-4.8 2.9/1099=77, 5715/821=68...(4) Violated in 0 structures by 0.00 A. Peak 5729 from nnoeabs.peaks (1.18, 7.71, 126.17 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.76: HG13 ILE 27 + H ILE 51 OK 76 76 100 100 4.3-6.4 2.1/4936=82, 1.8/4938=77...(6) QG2 THR 15 - H ILE 51 far 10 65 15 - 6.3-7.0 HB3 LYS 41 - H ILE 51 far 0 96 0 - 6.7-7.6 Violated in 6 structures by 0.17 A. Peak 5747 from nnoeabs.peaks (0.94, 7.71, 126.17 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + H ILE 51 OK 97 98 100 99 2.6-4.0 4933=55, 4967/821=53...(12) QD1 ILE 27 + H ILE 51 OK 95 97 100 99 3.0-3.9 4936=52, 4978/2493=52...(12) QB ALA 66 - H ILE 51 far 0 76 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 5765 from nnoeabs.peaks (0.60, 8.37, 124.78 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 53 + H ASN 52 OK 99 99 100 100 4.1-4.7 5751/231=85, 5799/2.9=65...(16) Violated in 2 structures by 0.00 A. Peak 5766 from nnoeabs.peaks (0.30, 8.37, 124.78 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 68 + H ASN 52 OK 97 97 100 100 3.9-4.9 6123/231=77, 7116/229=68...(15) QD1 LEU 21 - H ASN 52 far 0 73 0 - 5.9-6.3 Violated in 11 structures by 0.18 A. Peak 5767 from nnoeabs.peaks (0.01, 8.37, 124.78 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + H ASN 52 OK 100 100 100 100 5.1-6.4 6174=93, 2.1/5766=92...(11) Violated in 13 structures by 0.42 A. Peak 5768 from nnoeabs.peaks (0.97, 8.37, 124.78 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 66 + H ASN 52 OK 96 97 100 99 3.5-3.8 6027/231=65, 2.1/5775=54...(14) QD1 ILE 27 + H ASN 52 OK 47 78 70 85 3.7-5.6 4954/2.9=31, 4978/4.4=31...(9) QD1 LEU 62 - H ASN 52 far 0 60 0 - 8.3-8.9 QG1 VAL 95 - H ASN 52 far 0 97 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 5770 from nnoeabs.peaks (4.26, 8.37, 124.78 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 68 + H ASN 52 OK 97 97 100 99 3.5-4.8 7115/229=70, 3.2/5766=53...(12) Violated in 9 structures by 0.14 A. Peak 5774 from nnoeabs.peaks (5.76, 8.37, 124.78 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA THR 67 + H ASN 52 OK 99 100 100 99 4.5-4.9 6155/5766=56...(10) Violated in 0 structures by 0.00 A. Peak 5775 from nnoeabs.peaks (5.59, 8.37, 124.78 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: HA ALA 66 + H ASN 52 OK 97 98 100 98 4.1-4.8 2.1/5768=58, 6020/231=51...(11) Violated in 19 structures by 0.26 A. Peak 5794 from nnoeabs.peaks (5.60, 8.58, 122.33 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.97: HA ALA 66 + H LEU 53 OK 97 97 100 100 4.7-5.1 6037/3.0=84, 6021/836=67...(9) Violated in 6 structures by 0.02 A. Peak 5816 from nnoeabs.peaks (0.96, 8.58, 122.33 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 66 + H LEU 53 OK 99 100 100 99 3.7-4.0 6028/836=57, 2.1/5794=43...(17) QD1 ILE 27 + H LEU 53 OK 90 96 100 94 2.6-4.5 4935=54, 4954/236=44...(11) Violated in 0 structures by 0.00 A. Peak 5828 from nnoeabs.peaks (0.98, 7.64, 121.87 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 66 + H TYR 54 OK 85 85 100 100 2.7-3.2 2.1/5845=81, 6042=72...(14) QD1 LEU 62 + H TYR 54 OK 71 83 100 86 5.1-5.5 5958/4.4=41...(5) QG1 VAL 95 - H TYR 54 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 5845 from nnoeabs.peaks (5.59, 7.64, 121.87 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 66 + H TYR 54 OK 100 100 100 100 2.2-2.9 6045=88, 7150/242=63...(9) Violated in 0 structures by 0.00 A. Peak 5872 from nnoeabs.peaks (8.00, 8.94, 123.86 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.98: H LYS 63 + H ASP 56 OK 98 98 100 100 4.0-4.3 5970=88, 7053/248=79...(10) H GLY 22 - H ALA 66 far 0 58 0 - 6.4-7.1 H LYS 63 - H ALA 66 far 0 58 0 - 7.2-7.6 Violated in 1 structures by 0.00 A. Peak 5873 from nnoeabs.peaks (7.76, 8.94, 123.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.99: H LYS 61 + H ASP 56 OK 99 99 100 100 3.2-4.5 5938=92, 5941/848=68...(8) Violated in 7 structures by 0.03 A. Peak 5883 from nnoeabs.peaks (4.37, 8.94, 123.86 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 62 + H ASP 56 OK 97 100 100 98 2.9-3.4 7097/248=68, 282/5872=48...(11) HA LYS 61 + H ASP 56 OK 80 93 100 86 4.2-4.9 2.9/5873=48, 7196/250=29...(8) HA ALA 98 - H ALA 66 far 0 61 0 - 8.6-9.5 HA LEU 62 - H ALA 66 far 0 61 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 5884 from nnoeabs.peaks (1.85, 8.94, 123.86 ppm; 4.18 A): 3 out of 6 assignments used, quality = 0.88: HB2 LYS 61 + H ASP 56 OK 77 93 95 87 4.8-5.8 3.6/5873=52, 6682/849=32...(6) HB3 GLU 65 + H ALA 66 OK 31 32 100 99 2.4-3.1 4.4=86, 3.0/4271=59...(12) HB2 LYS 63 + H ASP 56 OK 24 60 45 88 4.6-6.1 3.9/5872=49, 2.9/5886=37...(8) HB2 LYS 63 - H ALA 66 far 0 30 0 - 6.6-8.4 HB ILE 16 - H ALA 66 far 0 60 0 - 8.4-9.0 HB3 GLU 65 - H ASP 56 far 0 63 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 5885 from nnoeabs.peaks (1.66, 8.94, 123.86 ppm; 3.72 A): 3 out of 13 assignments used, quality = 0.88: HD3 LYS 63 + H ASP 56 OK 60 76 90 88 2.1-5.8 3.0/5886=30, ~7103=30...(10) HB3 LYS 61 + H ASP 56 OK 50 100 60 83 4.6-5.9 3.6/5873=41, 1.8/5884=36...(7) HB VAL 18 + H ALA 66 OK 38 43 100 89 3.3-4.2 1377=35, 6036/2.9=30...(13) HG3 GLN 19 - H ALA 66 poor 14 56 25 - 3.7-7.0 HG2 ARG 57 - H ASP 56 far 0 73 0 - 5.8-8.7 HD2 LYS 61 - H ASP 56 far 0 76 0 - 5.9-8.1 HD3 LYS 61 - H ASP 56 far 0 76 0 - 6.1-8.3 HG3 ARG 57 - H ASP 56 far 0 78 0 - 6.9-8.3 HD3 LYS 63 - H ALA 66 far 0 40 0 - 7.9-10.4 QB ALA 79 - H ALA 66 far 0 57 0 - 9.3-10.6 HD2 LYS 94 - H ALA 66 far 0 46 0 - 9.4-10.6 HG12 ILE 27 - H ALA 66 far 0 62 0 - 9.8-10.9 HD3 LYS 94 - H ALA 66 far 0 46 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 5886 from nnoeabs.peaks (1.43, 8.94, 123.86 ppm; 3.49 A): 3 out of 10 assignments used, quality = 0.99: HG3 LYS 63 + H ASP 56 OK 95 100 100 95 3.1-4.6 7102/248=38, 5976=31...(13) HG2 LYS 63 + H ASP 56 OK 58 100 65 89 3.0-5.2 5976=30, 1.8/5976=28...(11) QG2 THR 67 + H ALA 66 OK 38 44 100 86 4.1-4.6 3026/4.6=26, 6058=24...(14) HG2 LYS 61 - H ASP 56 poor 19 96 20 - 4.2-7.2 HG3 LYS 61 - H ASP 56 far 14 97 15 - 3.8-7.2 HG13 ILE 51 - H ALA 66 far 0 62 0 - 7.7-10.4 HG3 LYS 94 - H ALA 66 far 0 58 0 - 7.7-11.6 HG3 LYS 63 - H ALA 66 far 0 62 0 - 7.8-9.6 HG2 LYS 63 - H ALA 66 far 0 62 0 - 8.1-9.5 HB ILE 51 - H ALA 66 far 0 37 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 5887 from nnoeabs.peaks (0.84, 8.94, 123.86 ppm; 4.14 A): 2 out of 9 assignments used, quality = 0.99: QD2 LEU 62 + H ASP 56 OK 98 99 100 99 3.9-4.5 5870/250=75, 5960/248=72...(7) QG1 VAL 18 + H ALA 66 OK 34 37 100 92 3.7-4.8 2.1/1377=39, 4703/3.6=25...(14) QG1 VAL 30 - H ALA 66 poor 20 61 55 58 5.2-6.1 6026/2.9=16, ~6026=12...(13) QG2 VAL 30 - H ALA 66 poor 19 62 45 68 5.2-6.1 6026/2.9=20...(10) QG2 VAL 25 - H ALA 66 far 0 33 0 - 6.0-7.1 QD2 LEU 62 - H ALA 66 far 0 59 0 - 6.3-7.2 QD1 ILE 51 - H ALA 66 far 0 33 0 - 7.4-8.2 QG2 ILE 16 - H ALA 66 far 0 51 0 - 8.9-9.4 QG2 ILE 80 - H ALA 66 far 0 62 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 5898 from nnoeabs.peaks (3.09, 8.56, 117.38 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.71: HB2 ASP 56 + H GLU 58 OK 71 81 100 88 2.3-4.0 5908/1102=73, 5931/5927=55 Violated in 0 structures by 0.00 A. Peak 5899 from nnoeabs.peaks (1.22, 8.56, 117.38 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 59 + H GLU 58 OK 100 100 100 100 3.3-4.1 859/1102=75...(7) Violated in 10 structures by 0.01 A. Peak 5905 from nnoeabs.peaks (2.45, 8.06, 106.71 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: HB3 ASP 56 + H THR 59 OK 99 99 100 100 3.8-4.6 1.8/5908=88, 5879=85...(6) Violated in 0 structures by 0.00 A. Peak 5908 from nnoeabs.peaks (3.08, 8.06, 106.71 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.95: HB2 ASP 56 + H THR 59 OK 95 96 100 99 2.2-3.2 5875=74, 1.8/5905=65...(7) Violated in 0 structures by 0.00 A. Peak 5909 from nnoeabs.peaks (3.77, 8.06, 106.71 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.95: HA2 GLY 60 + H THR 59 OK 95 100 100 95 4.0-4.7 3.0/264=88, 3.6/5939=59 Violated in 7 structures by 0.01 A. Peak 5922 from nnoeabs.peaks (7.77, 8.06, 106.71 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.95: H LYS 61 + H THR 59 OK 95 95 100 100 3.7-4.2 5939=93, 1104/264=76...(7) Violated in 0 structures by 0.00 A. Peak 5927 from nnoeabs.peaks (8.56, 8.43, 111.14 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.98: H GLU 58 + H GLY 60 OK 98 100 100 98 3.2-4.2 1102/264=75, 3.6/5929=52...(7) Violated in 1 structures by 0.00 A. Peak 5928 from nnoeabs.peaks (8.95, 8.43, 111.14 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.95: H ASP 56 + H GLY 60 OK 95 96 100 99 4.1-4.6 5938/1104=73...(6) Violated in 0 structures by 0.00 A. Peak 5929 from nnoeabs.peaks (4.04, 8.43, 111.14 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.67: HA ARG 57 + H GLY 60 OK 67 78 100 86 3.8-4.7 3.6/5927=57, 5894=47...(4) Violated in 11 structures by 0.08 A. Peak 5931 from nnoeabs.peaks (3.08, 8.43, 111.14 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 56 + H GLY 60 OK 99 99 100 100 1.9-2.4 5874=76, 1.8/5932=63...(9) Violated in 0 structures by 0.00 A. Peak 5932 from nnoeabs.peaks (2.44, 8.43, 111.14 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 56 + H GLY 60 OK 100 100 100 100 3.2-3.9 5877=93, 1.8/5931=89...(9) Violated in 0 structures by 0.00 A. Peak 5933 from nnoeabs.peaks (2.14, 8.43, 111.14 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 58 + H GLY 60 OK 93 96 100 97 5.5-6.1 4237/264=74, 4.0/5927=68 HB2 GLU 58 + H GLY 60 OK 92 95 100 97 4.1-5.6 4236/264=73, 5901/267=68 Violated in 2 structures by 0.01 A. Peak 5934 from nnoeabs.peaks (1.68, 8.43, 111.14 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.94: HB3 LYS 61 + H GLY 60 OK 85 87 100 98 3.8-6.1 3.6/1104=78, 3.0/5935=32...(9) HG3 ARG 57 + H GLY 60 OK 45 100 55 81 5.8-7.4 3.9/5929=62, 4.9/5927=51 HD2 LYS 61 + H GLY 60 OK 25 100 30 84 4.9-7.9 6.0/1104=42, 3.0/5935=32...(6) HG2 ARG 57 - H GLY 60 poor 20 99 20 - 5.5-7.7 HD3 LYS 61 - H GLY 60 far 15 100 15 - 3.7-7.9 HD3 LYS 63 - H GLY 60 far 15 100 15 - 5.2-9.2 Violated in 3 structures by 0.04 A. Peak 5935 from nnoeabs.peaks (1.45, 8.43, 111.14 ppm; 4.81 A): 2 out of 4 assignments used, quality = 0.83: HG2 LYS 61 + H GLY 60 OK 59 65 100 91 4.0-6.3 4.7/1104=63, 3.0/5934=37...(7) HG3 LYS 61 + H GLY 60 OK 58 68 95 90 4.7-6.5 4.7/1104=63, 3.0/5934=37...(7) HG3 LYS 63 - H GLY 60 far 5 93 5 - 6.3-8.3 HG2 LYS 63 - H GLY 60 far 0 93 0 - 6.6-8.2 Violated in 13 structures by 0.14 A. Peak 5936 from nnoeabs.peaks (1.04, 8.43, 111.14 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 55 + H GLY 60 OK 99 99 100 100 3.7-5.3 5854=86, 5937/3.0=72...(10) Violated in 6 structures by 0.05 A. Peak 5938 from nnoeabs.peaks (8.96, 7.76, 119.54 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.94: H ASP 56 + H LYS 61 OK 94 95 100 100 3.2-4.5 5873=83, 848/5941=61...(8) Violated in 14 structures by 0.10 A. Peak 5939 from nnoeabs.peaks (8.06, 7.76, 119.54 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H THR 59 + H LYS 61 OK 100 100 100 100 3.7-4.2 264/1104=78, 5922=72...(7) Violated in 0 structures by 0.00 A. Peak 5941 from nnoeabs.peaks (3.08, 7.76, 119.54 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 56 + H LYS 61 OK 98 99 100 99 2.3-3.6 5876=71, 1.8/5942=64...(8) HB2 TYR 33 - H ASN 91 far 0 44 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 5942 from nnoeabs.peaks (2.46, 7.76, 119.54 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 56 + H LYS 61 OK 94 95 100 100 2.3-4.1 1.8/5941=84, 5878=75...(11) HE2 LYS 86 - H ASN 91 far 0 53 0 - 8.7-12.2 Violated in 1 structures by 0.01 A. Peak 5943 from nnoeabs.peaks (1.22, 7.76, 119.54 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 59 + H LYS 61 OK 99 99 100 100 2.2-4.1 2.1/5924=77, 5925=63...(11) Violated in 0 structures by 0.00 A. Peak 5944 from nnoeabs.peaks (1.22, 7.75, 119.54 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 59 + H LYS 61 OK 98 98 100 100 2.2-4.1 2.1/5924=77, 5925=63...(11) Violated in 0 structures by 0.00 A. Peak 5945 from nnoeabs.peaks (1.04, 7.76, 119.54 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 55 + H LYS 61 OK 99 99 100 100 3.4-4.7 5856=67, 5937/3.6=60...(14) Violated in 1 structures by 0.02 A. Peak 5946 from nnoeabs.peaks (4.13, 8.77, 122.41 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.95: HA GLU 23 + H LEU 62 OK 95 96 100 100 3.8-4.5 4852=86, 5949/875=78...(6) HA3 GLY 22 - H LEU 62 far 0 87 0 - 8.4-9.1 HA VAL 25 - H LEU 62 far 0 76 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 5970 from nnoeabs.peaks (8.96, 8.00, 118.02 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.93: H ASP 56 + H LYS 63 OK 93 93 100 100 4.0-4.3 5872=89, 248/7053=74...(10) Violated in 1 structures by 0.00 A. Peak 5971 from nnoeabs.peaks (7.17, 8.00, 118.02 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.98: QD TYR 54 + H LYS 63 OK 89 98 100 91 5.3-5.9 4867/887=45, 4866/886=39...(12) H GLU 65 + H LYS 63 OK 84 85 100 99 3.0-3.5 298/1107=60, 6013=36...(16) Violated in 0 structures by 0.00 A. Peak 5977 from nnoeabs.peaks (1.04, 8.00, 118.02 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.94: QG2 THR 55 + H LYS 63 OK 94 95 100 100 3.7-4.1 5855=73, 3.2/7053=64...(12) Violated in 12 structures by 0.05 A. Peak 5983 from nnoeabs.peaks (4.35, 8.33, 108.30 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 62 + H GLY 64 OK 94 95 100 100 3.8-4.1 4254/1107=76...(15) HA LYS 61 - H GLY 64 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 5989 from nnoeabs.peaks (1.16, 8.33, 108.30 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.89: HB2 LEU 21 + H GLY 64 OK 89 99 90 100 4.8-7.0 5988/3.0=80, 5984/3.0=43...(16) HB3 LEU 21 - H GLY 64 far 10 99 10 - 4.9-7.3 HG13 ILE 27 - H GLY 64 far 0 100 0 - 9.9-12.6 Violated in 19 structures by 0.47 A. Peak 5990 from nnoeabs.peaks (1.02, 8.33, 108.30 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 55 + H GLY 64 OK 91 96 100 95 5.2-5.5 5870/5991=68...(6) QD1 LEU 62 + H GLY 64 OK 85 85 100 100 3.7-4.0 2.1/5991=85...(14) Violated in 0 structures by 0.00 A. Peak 5991 from nnoeabs.peaks (0.82, 8.33, 108.30 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 62 + H GLY 64 OK 94 95 100 99 3.1-3.7 286/1107=57, 3.1/5964=54...(17) QG2 VAL 25 - H GLY 64 far 0 99 0 - 6.0-6.6 QG2 VAL 30 - H GLY 64 far 0 78 0 - 7.0-7.8 QG1 VAL 30 - H GLY 64 far 0 90 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 6002 from nnoeabs.peaks (1.44, 7.15, 115.91 ppm; 4.80 A): 2 out of 6 assignments used, quality = 0.99: HG3 LYS 63 + H GLU 65 OK 92 98 100 94 4.4-5.6 2.9/5973=42, 2.9/6004=42...(11) HG2 LYS 63 + H GLU 65 OK 92 98 100 94 4.4-5.8 2.9/5973=42, 2.9/6004=42...(11) QG2 THR 67 - H GLU 65 far 0 97 0 - 7.2-7.5 HG3 LYS 61 - H GLU 65 far 0 81 0 - 7.7-11.8 HG2 LYS 61 - H GLU 65 far 0 78 0 - 8.0-11.5 HG3 LYS 94 - H GLU 65 far 0 100 0 - 9.9-13.2 Violated in 16 structures by 0.12 A. Peak 6003 from nnoeabs.peaks (0.83, 7.15, 115.91 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + H GLU 65 OK 93 99 100 94 3.7-4.7 5991/1108=79...(9) QG2 VAL 25 + H GLU 65 OK 45 96 90 52 6.0-6.9 7154/3.6=24...(5) QG2 VAL 30 - H GLU 65 far 13 89 15 - 6.5-7.5 QG1 VAL 30 - H GLU 65 far 0 97 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 6004 from nnoeabs.peaks (1.54, 7.15, 115.91 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.99: HB3 LYS 63 + H GLU 65 OK 95 97 100 99 2.7-4.8 4.7/1108=53, 7114/3.7=50...(13) HB3 LEU 62 + H GLU 65 OK 74 93 100 79 4.0-4.6 5965/4.6=42, 3.1/6003=31...(7) HB3 LYS 94 - H GLU 65 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6013 from nnoeabs.peaks (8.01, 7.15, 115.91 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: H LYS 63 + H GLU 65 OK 97 97 100 99 3.0-3.5 1107/1108=77, 5971=38...(15) H GLY 22 + H GLU 65 OK 92 97 100 95 4.2-5.0 4835/3.6=76, 4847/4.6=47...(7) Violated in 0 structures by 0.00 A. Peak 6032 from nnoeabs.peaks (0.86, 8.92, 123.68 ppm; 4.13 A): 4 out of 7 assignments used, quality = 0.99: QG1 VAL 18 + H ALA 66 OK 97 99 100 99 3.7-4.8 2.1/6033=63, 2.1/6035=56...(14) QD2 LEU 62 + H ASP 56 OK 32 38 100 84 3.9-4.5 5960/3.6=43, 5870/4.1=42...(6) QG2 VAL 30 + H ALA 66 OK 29 92 45 71 5.2-6.1 5107/6034=27...(10) QG1 VAL 30 + H ALA 66 OK 29 81 55 66 5.2-6.1 5109/6034=17...(13) QD2 LEU 62 - H ALA 66 far 0 73 0 - 6.3-7.2 QD1 ILE 51 - H ALA 66 far 0 97 0 - 7.4-8.2 QG2 ILE 80 - H ALA 66 far 0 87 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (0.67, 8.92, 123.68 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 18 + H ALA 66 OK 99 100 100 99 4.6-5.2 2.1/6035=63...(14) Violated in 20 structures by 0.32 A. Peak 6034 from nnoeabs.peaks (0.30, 8.92, 123.68 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 21 + H ALA 66 OK 91 92 100 99 2.3-3.3 4821/2.9=68, 6001/302=54...(23) QG2 VAL 68 - H ALA 66 far 10 100 10 - 5.4-5.9 QD1 LEU 21 - H ASP 56 far 0 51 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (1.64, 8.92, 123.68 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.98: HB VAL 18 + H ALA 66 OK 98 100 100 98 3.3-4.2 2.1/6033=53...(14) HG3 GLN 19 + H ALA 66 OK 26 100 30 87 3.7-7.0 4.1/7141=44, 6018/5.0=26...(11) HB3 LYS 61 - H ASP 56 poor 13 50 60 45 4.6-5.9 3.6/5938=16, 1.8/5884=14...(5) QB ALA 79 - H ALA 66 far 0 68 0 - 9.3-10.6 HG12 ILE 27 - H ALA 66 far 0 90 0 - 9.8-10.9 Violated in 3 structures by 0.03 A. Peak 6050 from nnoeabs.peaks (7.03, 8.92, 123.68 ppm; 5.01 A): 3 out of 6 assignments used, quality = 1.00: HZ PHE 17 + H ALA 66 OK 98 100 100 98 3.9-5.5 4789/4.4=56, 4783/5.0=52...(11) QE PHE 17 + H ALA 66 OK 83 87 100 95 2.1-3.6 1330/6051=53...(12) HE22 GLN 19 + H ALA 66 OK 33 76 50 88 3.6-7.2 5.6/7141=51, 3.5/303=25...(9) HD22 ASN 91 - H ALA 66 far 0 100 0 - 9.8-13.9 HE22 GLN 19 - H ASP 56 far 0 40 0 - 9.9-13.9 QE PHE 17 - H ASP 56 far 0 47 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6051 from nnoeabs.peaks (5.41, 8.92, 123.68 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 17 + H ALA 66 OK 95 99 100 95 4.5-5.1 4670/6033=51...(14) Violated in 20 structures by 0.33 A. Peak 6060 from nnoeabs.peaks (7.17, 8.43, 108.09 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 54 + H THR 67 OK 100 100 100 100 3.3-4.1 4694=91, 2.2/6061=82...(13) H GLU 65 - H THR 67 far 0 63 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (6.85, 8.43, 108.09 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 54 + H THR 67 OK 100 100 100 100 3.4-4.1 4696=87, 6068/3026=61...(12) QE PHE 34 - H THR 67 far 0 57 0 - 6.6-8.4 HZ PHE 70 - H THR 67 far 0 68 0 - 9.6-11.0 Violated in 7 structures by 0.02 A. Peak 6070 from nnoeabs.peaks (7.65, 8.43, 108.09 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H TYR 54 + H THR 67 OK 97 97 100 100 4.2-4.9 6045/308=84, 6042/309=75...(7) H SER 69 - H THR 67 far 3 68 5 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (4.94, 8.43, 108.09 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.96: HA ASN 52 + H THR 67 OK 96 100 100 96 4.4-4.8 5715/6103=56...(6) HA VAL 18 - H THR 67 far 0 85 0 - 7.1-7.8 HA VAL 95 - H THR 67 far 0 78 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (4.71, 8.43, 108.09 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 53 + H THR 67 OK 98 99 100 99 3.7-4.5 7150/308=80...(6) HA THR 26 - H THR 67 far 0 97 0 - 9.2-10.1 Violated in 1 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (2.60, 8.43, 108.09 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 52 + H THR 67 OK 92 99 100 93 3.5-4.9 7094=46, 1.8/7094=39...(10) HB2 ASN 52 + H THR 67 OK 92 98 100 93 2.8-3.5 7094=51, 1.8/7094=35...(10) Violated in 0 structures by 0.00 A. Peak 6099 from nnoeabs.peaks (1.16, 8.43, 108.09 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 15 + H THR 67 OK 99 99 100 100 4.9-5.3 6094/3.9=85...(8) HG13 ILE 27 - H THR 67 far 0 100 0 - 6.5-8.9 HB2 LEU 21 - H THR 67 far 0 99 0 - 7.9-8.6 HB3 LEU 21 - H THR 67 far 0 99 0 - 7.9-9.1 Violated in 20 structures by 0.22 A. Peak 6100 from nnoeabs.peaks (0.86, 8.43, 108.09 ppm; 4.59 A): 3 out of 5 assignments used, quality = 0.96: QG2 VAL 30 + H THR 67 OK 78 93 95 89 5.2-6.1 5051/6103=60...(8) QD1 ILE 51 + H THR 67 OK 59 97 65 94 5.4-6.3 3.2/6103=69...(5) QG1 VAL 30 + H THR 67 OK 56 83 100 67 4.7-5.8 6113/310=19...(9) QG1 VAL 18 - H THR 67 far 0 98 0 - 6.2-7.1 QD2 LEU 62 - H THR 67 far 0 76 0 - 6.8-7.7 Violated in 12 structures by 0.11 A. Peak 6103 from nnoeabs.peaks (0.73, 8.43, 108.09 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.93: QG2 ILE 51 + H THR 67 OK 93 93 100 100 2.6-3.4 6027/309=73, 5705=65...(14) QD1 ILE 40 - H THR 67 far 0 89 0 - 8.3-9.4 QG2 ILE 93 - H THR 67 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (0.63, 8.43, 108.09 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 53 + H THR 67 OK 89 89 100 100 4.1-4.6 6028/309=87, 6021/308=72...(16) Violated in 4 structures by 0.04 A. Peak 6105 from nnoeabs.peaks (0.30, 8.43, 108.09 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 68 + H THR 67 OK 97 97 100 100 4.2-4.6 6170=65, 6155/3.0=55...(16) QD1 LEU 21 + H THR 67 OK 71 73 100 97 4.3-5.2 4821/309=56, 6034/4.6=45...(11) Violated in 0 structures by 0.00 A. Peak 6111 from nnoeabs.peaks (0.69, 8.09, 119.93 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 18 + H VAL 68 OK 87 87 100 100 3.1-4.5 4691=65, 6106/311=59...(15) QG2 ILE 51 + H VAL 68 OK 63 63 100 100 3.9-4.8 6123/909=68, 6118/3.0=47...(16) Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (1.18, 8.09, 119.93 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.78: QG2 THR 15 + H VAL 68 OK 78 78 100 99 2.2-3.6 4547=54, 6094/312=42...(17) HB3 LYS 41 - H VAL 68 far 0 89 0 - 8.2-9.3 HG13 ILE 27 - H VAL 68 far 0 87 0 - 8.7-11.1 HB3 LEU 21 - H VAL 68 far 0 73 0 - 9.6-10.9 HB2 LEU 21 - H VAL 68 far 0 78 0 - 9.7-11.1 Violated in 7 structures by 0.05 A. Peak 6113 from nnoeabs.peaks (0.85, 8.09, 119.93 ppm; 4.19 A): 3 out of 7 assignments used, quality = 0.98: QG1 VAL 30 + H VAL 68 OK 80 96 100 84 4.6-5.5 5110/4.0=40, 6117/3.0=28...(10) QG2 ILE 16 + H VAL 68 OK 75 76 100 99 4.6-5.3 4.0/6166=56, 3.2/4645=55...(16) QD1 ILE 51 + H VAL 68 OK 55 85 65 99 5.4-6.0 5760/909=57, 5761/4.0=47...(13) QG1 VAL 18 - H VAL 68 far 0 89 0 - 5.8-6.8 QG2 VAL 30 - H VAL 68 far 0 99 0 - 6.4-7.4 QG2 ILE 80 - H VAL 68 far 0 98 0 - 8.2-9.1 QG2 ILE 37 - H VAL 68 far 0 100 0 - 8.6-9.6 Violated in 11 structures by 0.08 A. Peak 6114 from nnoeabs.peaks (1.00, 8.09, 119.93 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.98: HG12 ILE 51 + H VAL 68 OK 90 90 100 100 4.5-5.3 6116/3.0=73, 5755/909=63...(12) QG1 VAL 95 + H VAL 68 OK 78 81 100 97 5.2-5.9 6901/4.0=46...(12) Violated in 4 structures by 0.02 A. Peak 6115 from nnoeabs.peaks (1.27, 8.09, 119.93 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 98 + H VAL 68 OK 99 100 100 99 3.6-4.7 4569/4547=57...(13) HG12 ILE 16 + H VAL 68 OK 72 76 100 95 3.3-4.6 1.8/4645=50, 4.6/6166=34...(11) Violated in 13 structures by 0.13 A. Peak 6143 from nnoeabs.peaks (1.87, 8.09, 119.93 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.97: HB ILE 16 + H VAL 68 OK 97 97 100 100 4.7-5.4 3.0/4645=83, 4.0/6166=81...(13) Violated in 1 structures by 0.01 A. Peak 6144 from nnoeabs.peaks (5.41, 8.09, 119.93 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 17 + H VAL 68 OK 99 99 100 100 3.4-4.3 4650=82, 6075/311=76...(15) Violated in 1 structures by 0.00 A. Peak 6145 from nnoeabs.peaks (5.21, 8.09, 119.93 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.73: HA SER 69 + H VAL 68 OK 73 73 100 100 4.4-5.1 4561/4637=80...(10) Violated in 5 structures by 0.01 A. Peak 6164 from nnoeabs.peaks (5.55, 8.09, 119.93 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.92: HA THR 15 + H VAL 68 OK 92 92 100 100 3.6-4.9 3.2/6112=79, 4542=71...(14) Violated in 11 structures by 0.16 A. Peak 6166 from nnoeabs.peaks (8.83, 8.09, 119.93 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.93: H ILE 16 + H VAL 68 OK 93 93 100 100 2.4-3.3 4637=89, 24/4547=48...(19) Violated in 0 structures by 0.00 A. Peak 6167 from nnoeabs.peaks (8.95, 8.09, 119.93 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.99: H PHE 70 + H VAL 68 OK 92 97 95 99 5.5-6.2 6218/6164=58...(11) H VAL 18 + H VAL 68 OK 90 90 100 100 3.6-5.4 4698/311=71, 4684=65...(15) H SER 96 - H VAL 68 far 0 73 0 - 6.8-7.4 Violated in 7 structures by 0.04 A. Peak 6178 from nnoeabs.peaks (1.45, 7.68, 121.55 ppm; 4.15 A): 3 out of 6 assignments used, quality = 0.99: HG13 ILE 51 + H SER 69 OK 87 89 100 98 3.1-3.9 1.8/6182=72, 5758/318=48...(9) HB ILE 51 + H SER 69 OK 84 99 90 94 5.2-5.8 3.0/6182=57, 5750/318=40...(7) QB ALA 31 + H SER 69 OK 57 95 75 80 5.1-6.3 5102/318=39...(9) HB2 LYS 41 - H SER 69 far 0 85 0 - 5.7-6.4 QG2 THR 67 - H SER 69 far 0 100 0 - 5.9-6.9 HG12 ILE 80 - H SER 69 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 6179 from nnoeabs.peaks (1.66, 7.68, 121.55 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.98: HB2 MET 50 + H SER 69 OK 98 99 100 99 3.4-4.1 5699=78, 1.8/6180=61...(9) HB ILE 40 - H SER 69 far 0 73 0 - 6.1-6.9 HG12 ILE 40 - H SER 69 far 0 87 0 - 6.3-7.1 QB ALA 79 - H SER 69 far 0 97 0 - 7.2-8.3 HB VAL 18 - H SER 69 far 0 81 0 - 8.6-9.3 HG12 ILE 27 - H SER 69 far 0 100 0 - 9.5-10.7 Violated in 1 structures by 0.01 A. Peak 6180 from nnoeabs.peaks (2.04, 7.68, 121.55 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.96: HB3 MET 50 + H SER 69 OK 95 98 100 96 3.5-4.6 1.8/6179=73, 5678/914=56...(7) QE MET 50 + H SER 69 OK 26 100 30 88 4.3-6.6 4.1/6179=44, 5693/4.0=42...(6) HB2 LYS 35 - H SER 69 far 0 95 0 - 9.5-10.7 Violated in 8 structures by 0.04 A. Peak 6181 from nnoeabs.peaks (1.17, 7.68, 121.55 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.97: QG2 THR 15 + H SER 69 OK 92 92 100 100 3.3-4.3 4548=69, 4551/3.0=65...(14) HB3 LYS 41 + H SER 69 OK 65 73 100 88 4.5-5.1 7083/914=33...(8) HG13 ILE 27 - H SER 69 far 0 97 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 6182 from nnoeabs.peaks (1.04, 7.68, 121.55 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.76: HG12 ILE 51 + H SER 69 OK 76 78 100 97 2.6-3.6 6134/318=60, 6116/315=53...(8) Violated in 0 structures by 0.00 A. Peak 6198 from nnoeabs.peaks (0.73, 7.68, 121.55 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 51 + H SER 69 OK 96 97 100 100 4.2-5.0 3.2/6182=70, 5717/315=70...(10) QD1 ILE 40 + H SER 69 OK 81 83 100 98 4.7-5.8 3.3/6199=78, 5455/318=69...(6) Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (0.84, 7.68, 121.55 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.72: QG2 ILE 40 + H SER 69 OK 72 73 100 98 3.0-3.7 5387=52, 5451/318=41...(16) QG1 VAL 30 - H SER 69 far 5 100 5 - 5.3-6.2 QG2 ILE 16 - H SER 69 far 0 97 0 - 6.0-7.0 QG2 VAL 30 - H SER 69 far 0 99 0 - 7.4-8.3 QG2 ILE 37 - H SER 69 far 0 98 0 - 8.7-9.8 QG2 VAL 25 - H SER 69 far 0 78 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 6207 from nnoeabs.peaks (5.55, 7.68, 121.55 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.96: HA THR 15 + H SER 69 OK 96 96 100 100 4.2-4.8 6204/3.0=90, 3.2/4548=72...(14) Violated in 0 structures by 0.00 A. Peak 6208 from nnoeabs.peaks (8.87, 7.68, 121.55 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.97: H MET 50 + H SER 69 OK 97 98 100 99 4.3-4.8 5657/6199=74...(8) Violated in 1 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (8.68, 8.96, 122.57 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H LYS 41 + H PHE 70 OK 100 100 100 100 4.4-4.9 5469/3.0=88, 5484=73...(11) Violated in 14 structures by 0.07 A. Peak 6216 from nnoeabs.peaks (8.82, 8.96, 122.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.96: H ILE 16 + H PHE 70 OK 96 96 100 100 3.9-4.7 4638=92, 4044/6218=70...(14) Violated in 5 structures by 0.02 A. Peak 6217 from nnoeabs.peaks (6.98, 8.96, 122.57 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 70 + H PHE 70 OK 90 90 100 100 4.2-4.6 2.2/922=87, 4.4/918=54...(13) HD21 ASN 52 - H PHE 70 far 0 100 0 - 8.2-12.6 QE PHE 83 - H PHE 70 far 0 100 0 - 8.2-10.5 Violated in 18 structures by 0.13 A. Peak 6218 from nnoeabs.peaks (5.55, 8.96, 122.57 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: HA THR 15 + H PHE 70 OK 97 97 100 100 2.6-3.3 4541=70, 6204/320=61...(15) Violated in 0 structures by 0.00 A. Peak 6219 from nnoeabs.peaks (4.90, 8.96, 122.57 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.96: HA ASN 14 + H PHE 70 OK 96 100 100 96 3.7-4.6 3.0/6220=58, 3.0/4522=56...(5) HA LYS 35 - H PHE 70 far 0 87 0 - 8.9-9.6 Violated in 10 structures by 0.07 A. Peak 6220 from nnoeabs.peaks (2.53, 8.96, 122.57 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 ASN 14 + H PHE 70 OK 97 99 100 98 3.1-5.6 1.8/4522=75, 3.0/6219=66...(9) HB2 ASN 13 - H PHE 70 far 0 100 0 - 7.0-9.6 Violated in 9 structures by 0.24 A. Peak 6221 from nnoeabs.peaks (1.62, 8.96, 122.57 ppm; 4.22 A): 3 out of 5 assignments used, quality = 0.96: QB ALA 76 + H PHE 70 OK 80 81 100 99 2.8-3.8 6393/922=49...(17) HD3 LYS 41 + H PHE 70 OK 67 100 75 89 3.6-8.4 3.8/6235=41, 5.8/6215=28...(13) HD2 LYS 41 + H PHE 70 OK 47 100 55 85 4.4-8.5 3.8/6235=41, 5.8/6215=28...(11) HB2 MET 50 - H PHE 70 far 0 60 0 - 5.8-6.3 HG12 ILE 40 - H PHE 70 far 0 85 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (1.17, 8.96, 122.57 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.99: QG2 THR 15 + H PHE 70 OK 97 97 100 100 4.1-4.8 3.2/6218=72, 6184/320=69...(13) HB3 LYS 41 + H PHE 70 OK 58 60 100 97 4.6-5.4 1.8/6235=58, 4.0/6215=46...(11) HG13 ILE 37 - H PHE 70 far 0 96 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 6233 from nnoeabs.peaks (0.84, 8.96, 122.57 ppm; 4.75 A): 2 out of 7 assignments used, quality = 0.98: QG2 ILE 16 + H PHE 70 OK 95 96 100 99 4.2-5.1 4564/6218=58...(13) QG2 ILE 40 + H PHE 70 OK 68 68 100 100 4.1-4.8 6199/4.6=59, 4.1/6215=54...(19) QG2 ILE 37 - H PHE 70 far 0 99 0 - 6.6-7.7 QG1 VAL 30 - H PHE 70 far 0 100 0 - 7.5-8.3 QG2 ILE 80 - H PHE 70 far 0 100 0 - 9.6-10.3 QG1 VAL 18 - H PHE 70 far 0 63 0 - 9.6-10.4 QG2 VAL 30 - H PHE 70 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6234 from nnoeabs.peaks (0.01, 8.96, 122.57 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + H PHE 70 OK 100 100 100 100 3.3-3.9 6151/320=73, 318/4.6=68...(18) Violated in 0 structures by 0.00 A. Peak 6235 from nnoeabs.peaks (1.48, 8.96, 122.57 ppm; 5.13 A): 1 out of 5 assignments used, quality = 0.24: HB2 LYS 41 + H PHE 70 OK 24 98 25 100 6.3-7.1 6189/321=70, 768/6215=69...(10) QB ALA 31 - H PHE 70 far 0 92 0 - 7.2-8.3 QG2 THR 67 - H PHE 70 far 0 68 0 - 7.7-8.4 HG12 ILE 80 - H PHE 70 far 0 68 0 - 8.0-8.9 HB ILE 51 - H PHE 70 far 0 81 0 - 9.2-10.1 Violated in 20 structures by 1.63 A. Peak 6241 from nnoeabs.peaks (8.68, 8.45, 119.98 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: H LYS 41 + H ASP 71 OK 99 100 100 100 2.6-3.5 5469/324=54...(20) H ILE 40 + H ASP 71 OK 57 60 100 95 4.2-4.7 3.0/6253=55, 3.8/6258=42...(12) Violated in 0 structures by 0.00 A. Peak 6252 from nnoeabs.peaks (4.07, 8.45, 119.98 ppm; 4.56 A): 3 out of 3 assignments used, quality = 1.00: HA LYS 41 + H ASP 71 OK 99 99 100 100 3.9-4.9 7081/926=70, 3.0/6257=68...(20) HA ILE 39 + H ASP 71 OK 78 78 100 100 4.9-5.4 3.2/6258=74, 3.0/6254=59...(12) HA3 GLY 38 + H ASP 71 OK 24 92 35 74 5.6-6.6 5325/330=43, 3.6/5377=27...(4) Violated in 0 structures by 0.00 A. Peak 6253 from nnoeabs.peaks (3.81, 8.45, 119.98 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.92: HA ILE 40 + H ASP 71 OK 92 93 100 99 1.9-2.7 5410/324=59, 5382=44...(18) Violated in 0 structures by 0.00 A. Peak 6254 from nnoeabs.peaks (1.84, 8.45, 119.98 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.89: HB ILE 39 + H ASP 71 OK 89 89 100 100 3.9-4.5 2.1/6258=94, 6269/926=84...(12) HB ILE 37 - H ASP 71 far 0 90 0 - 8.2-9.4 HB2 PRO 74 - H ASP 71 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6255 from nnoeabs.peaks (1.64, 8.45, 119.98 ppm; 4.70 A): 3 out of 5 assignments used, quality = 1.00: HG12 ILE 40 + H ASP 71 OK 100 100 100 100 4.4-5.3 3.8/6253=71, 2.1/5396=70...(12) HD2 LYS 41 + H ASP 71 OK 69 87 80 100 3.7-6.8 3.8/6257=61, ~6262=40...(25) HD3 LYS 41 + H ASP 71 OK 65 87 75 100 3.3-6.9 3.8/6257=61, ~6262=40...(28) HB2 MET 50 - H ASP 71 far 0 99 0 - 6.6-7.3 QB ALA 79 - H ASP 71 far 0 73 0 - 7.2-8.0 Violated in 1 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (1.49, 8.45, 119.98 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.96: HB2 LYS 41 + H ASP 71 OK 80 89 90 100 5.5-6.4 1.8/6257=88, ~6263=61...(24) HG3 LYS 41 + H ASP 71 OK 78 78 100 100 3.7-4.9 3.0/6257=73, ~6262=56...(20) QB ALA 31 - H ASP 71 far 0 76 0 - 6.8-8.0 Violated in 2 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (1.20, 8.45, 119.98 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 41 + H ASP 71 OK 100 100 100 100 4.0-5.1 6263/3.0=78, 5477/324=54...(22) HG13 ILE 16 - H ASP 71 far 0 83 0 - 8.5-10.7 HG13 ILE 37 - H ASP 71 far 0 83 0 - 9.9-11.1 Violated in 11 structures by 0.22 A. Peak 6258 from nnoeabs.peaks (0.90, 8.45, 119.98 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.96: QG2 ILE 39 + H ASP 71 OK 96 97 100 99 3.5-4.0 6273/926=63, 5367/925=54...(13) QD1 ILE 39 - H ASP 71 far 0 90 0 - 5.8-6.2 QD1 ILE 51 - H ASP 71 far 0 71 0 - 7.8-8.5 QG2 THR 42 - H ASP 71 far 0 78 0 - 8.1-9.1 Violated in 2 structures by 0.01 A. Peak 6278 from nnoeabs.peaks (3.45, 8.48, 116.74 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.97: HB2 PHE 70 + H ASP 72 OK 89 93 100 95 2.5-2.9 3.0/6280=49, 2.5/6300=41...(14) HD3 PRO 74 + H ASP 72 OK 73 78 100 94 4.0-4.1 6288/929=37...(10) HB2 PHE 83 - H TRP 82 far 0 31 0 - 6.0-6.2 HB2 PHE 83 - H ILE 93 far 0 30 0 - 6.2-6.9 HB2 SER 89 - H ILE 93 far 0 44 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (3.90, 8.48, 116.74 ppm; 4.25 A): 3 out of 6 assignments used, quality = 0.99: HB3 SER 75 + H ASP 72 OK 87 92 100 95 3.1-4.6 4.0/6346=45, 1.8/6351=44...(12) HD3 PRO 73 + H ASP 72 OK 85 85 100 100 4.8-4.8 6283/3.0=75, 4.8=69...(14) HA2 GLY 85 + H ILE 93 OK 26 33 100 80 3.3-5.4 6650/4.1=31, 6651/4.1=31...(6) HA2 GLY 38 - H ASP 72 far 0 81 0 - 6.8-7.8 HA2 GLY 85 - H TRP 82 far 0 34 0 - 8.8-9.8 HB3 SER 75 - H TRP 82 far 0 37 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (4.83, 8.48, 116.74 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.88: HA PHE 70 + H ASP 72 OK 88 93 100 94 3.9-4.3 6247/333=44, 324/4.6=42...(9) Violated in 19 structures by 0.13 A. Peak 6298 from nnoeabs.peaks (0.91, 8.48, 116.74 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 39 + H ASP 72 OK 93 99 95 99 6.0-6.5 5373/333=66, 5359/334=63...(7) QG2 ILE 39 + H ASP 72 OK 80 81 100 100 4.8-5.3 5356/334=61, 5367/333=60...(9) Violated in 6 structures by 0.02 A. Peak 6299 from nnoeabs.peaks (1.84, 8.48, 116.74 ppm; 5.45 A): 3 out of 8 assignments used, quality = 0.93: HB ILE 39 + H ASP 72 OK 87 87 100 100 4.4-4.9 6269/334=85, 6265/333=81...(7) HB2 LYS 94 + H ILE 93 OK 27 33 100 83 5.6-6.9 3854/4.7=62, ~3807=30...(6) HB2 PRO 92 + H ILE 93 OK 23 23 100 100 2.8-3.5 4.1=100 HB2 PRO 74 - H ASP 72 poor 20 100 20 - 6.9-7.2 HB ILE 37 - H TRP 82 poor 17 37 45 - 6.8-7.6 HD3 LYS 77 - H TRP 82 poor 5 23 90 25 5.4-9.7 6426/6544=14, 6443/6433=10 HB ILE 16 - H TRP 82 far 0 34 0 - 8.0-8.9 HB ILE 37 - H ASP 72 far 0 92 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (7.06, 8.48, 116.74 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 70 + H ASP 72 OK 95 96 100 99 4.0-4.7 3.7/6280=68, 330/4.6=52...(13) HZ3 TRP 82 - H TRP 82 far 0 25 0 - 6.9-7.2 QD PHE 70 - H TRP 82 far 0 40 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (8.09, 8.48, 116.74 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.63: H ILE 39 + H ASP 72 OK 63 68 100 92 4.5-5.3 6245/334=33, 5362/333=30...(9) H ASN 13 - H ASP 72 far 0 100 0 - 8.3-11.2 Violated in 18 structures by 0.23 A. Peak 6346 from nnoeabs.peaks (8.48, 8.06, 114.38 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H ASP 72 + H SER 75 OK 98 100 100 99 4.1-4.5 929/6356=70, 4.1/6355=58...(9) H THR 15 - H SER 75 far 0 65 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (7.87, 8.06, 114.38 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: H ALA 78 + H SER 75 OK 99 99 100 100 4.8-5.3 1182/2.9=82...(10) Violated in 19 structures by 0.18 A. Peak 6348 from nnoeabs.peaks (7.06, 8.06, 114.38 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 70 + H SER 75 OK 96 99 100 97 4.3-5.6 6393/6353=62...(5) Violated in 11 structures by 0.20 A. Peak 6353 from nnoeabs.peaks (1.62, 8.06, 114.38 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 76 + H SER 75 OK 89 90 100 98 3.9-4.1 2.9/1116=76, 3.6/1173=45...(10) HG12 ILE 40 - H SER 75 far 0 73 0 - 8.2-9.0 HD2 LYS 41 - H SER 75 far 0 97 0 - 8.2-12.1 HD3 LYS 41 - H SER 75 far 0 97 0 - 8.6-12.6 Violated in 16 structures by 0.06 A. Peak 6354 from nnoeabs.peaks (1.41, 8.06, 114.38 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 78 + H SER 75 OK 93 93 100 100 4.5-4.9 4460/2.9=80...(13) HG2 LYS 41 - H SER 75 far 0 92 0 - 9.8-11.7 Violated in 20 structures by 0.25 A. Peak 6355 from nnoeabs.peaks (2.74, 8.06, 114.38 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.80: HB3 ASP 72 + H SER 75 OK 80 81 100 99 3.9-4.1 1.8/6356=81, 6303=57...(8) HB3 ASN 13 - H SER 75 far 0 71 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 6356 from nnoeabs.peaks (2.82, 8.06, 114.38 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 72 + H SER 75 OK 99 100 100 99 2.4-2.6 1.8/6355=70, 6302=60...(10) Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (0.87, 8.06, 114.38 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.88: QG2 ILE 37 + H SER 75 OK 88 89 100 99 4.7-5.1 5288/2.9=69, 6365/933=62...(9) QG2 ILE 39 - H SER 75 far 0 83 0 - 7.4-8.2 QG2 ILE 80 - H SER 75 far 0 78 0 - 9.8-10.3 Violated in 13 structures by 0.05 A. Peak 6368 from nnoeabs.peaks (1.41, 7.44, 122.42 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 78 + H ALA 76 OK 98 98 100 100 4.4-4.7 4460/3.6=79, 950/1181=76...(17) HG2 LYS 41 - H ALA 76 far 0 97 0 - 9.6-11.4 Violated in 1 structures by 0.00 A. Peak 6369 from nnoeabs.peaks (1.99, 7.44, 122.42 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.93: HB2 LYS 77 + H ALA 76 OK 77 97 80 99 4.4-6.1 940/346=80, 351/1181=62...(7) HG3 PRO 74 + H ALA 76 OK 72 100 75 96 4.6-6.0 4303/1116=50...(7) Violated in 8 structures by 0.02 A. Peak 6370 from nnoeabs.peaks (2.12, 7.44, 122.42 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 77 + H ALA 76 OK 94 97 100 98 4.9-6.0 941/346=81, 352/1181=59...(6) HG2 PRO 74 + H ALA 76 OK 94 96 100 98 4.4-6.0 338/1116=64, 2.3/6372=53...(8) Violated in 6 structures by 0.06 A. Peak 6371 from nnoeabs.peaks (2.79, 7.44, 122.42 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.95: HB3 PHE 70 + H ALA 76 OK 90 90 100 99 3.3-3.8 6374/937=52, ~6393=50...(14) HB2 ASP 72 + H ALA 76 OK 55 71 100 78 4.1-4.7 6302/1116=42...(5) HB3 PHE 34 - H ALA 76 far 0 73 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 6372 from nnoeabs.peaks (3.48, 7.44, 122.42 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.99: HD3 PRO 74 + H ALA 76 OK 99 99 100 100 3.9-4.3 341/1116=82, 3.6/4451=58...(10) HB2 ASN 14 + H ALA 76 OK 32 93 35 97 5.8-7.2 3.0/6373=61, ~7134=44...(10) Violated in 0 structures by 0.00 A. Peak 6373 from nnoeabs.peaks (4.90, 7.44, 122.42 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 14 + H ALA 76 OK 100 100 100 100 4.0-4.7 7134/937=97, ~4539=39...(7) HA LYS 35 - H ALA 76 far 0 89 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (0.84, 7.44, 122.42 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 37 + H ALA 76 OK 99 99 100 100 4.6-5.1 6364/3.6=61...(13) QG2 ILE 16 + H ALA 76 OK 95 96 100 100 4.4-4.9 4589/937=85, 7055/3.0=52...(15) QG2 ILE 40 - H ALA 76 far 0 68 0 - 7.4-8.5 QG2 ILE 80 - H ALA 76 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (7.08, 7.44, 122.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 6413 from nnoeabs.peaks (1.41, 7.20, 116.16 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 78 + H LYS 77 OK 93 93 100 100 4.1-4.3 2.9/1118=78, 6431=66...(19) Violated in 20 structures by 0.14 A. Peak 6416 from nnoeabs.peaks (0.84, 7.20, 116.16 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 16 + H LYS 77 OK 94 96 100 99 3.7-4.3 4589/348=82...(7) QG2 ILE 37 + H LYS 77 OK 91 99 95 97 5.1-6.0 7159/6413=67...(8) QG2 ILE 80 - H LYS 77 far 0 100 0 - 6.4-7.0 QG2 ILE 40 - H LYS 77 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (-0.16, 7.20, 116.16 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: QD1 ILE 80 + H LYS 77 OK 87 87 100 100 4.0-4.6 6420/3.0=80, 6386/348=62...(16) Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (0.86, 7.87, 119.69 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 37 + H ALA 78 OK 99 99 100 100 3.9-4.9 7159/950=93...(16) QG2 ILE 16 + H ALA 78 OK 63 68 100 92 4.8-5.5 6384/6397=33...(9) QG2 ILE 80 - H ALA 78 far 0 96 0 - 6.4-6.6 Violated in 2 structures by 0.01 A. Peak 6457 from nnoeabs.peaks (8.49, 8.12, 120.33 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: H TRP 82 + H ALA 79 OK 99 99 100 100 4.6-4.7 6576/361=75, 1203/3.6=66...(8) H PHE 83 + H ALA 79 OK 96 98 100 98 5.5-5.9 1208/3.0=70, 6602/953=64...(8) H ASP 72 - H ALA 79 far 0 97 0 - 8.6-9.0 H ALA 98 - H ALA 79 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6468 from nnoeabs.peaks (7.46, 8.12, 120.33 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.87: H ALA 76 + H ALA 79 OK 87 87 100 100 4.8-5.0 3.0/1187=79, 3.6/1188=59...(11) Violated in 20 structures by 0.25 A. Peak 6479 from nnoeabs.peaks (1.19, 8.12, 120.33 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 37 + H ALA 79 OK 97 97 100 100 3.3-3.8 5322=89, 2.1/6481=82...(24) HG13 ILE 16 - H ALA 79 far 0 60 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 6480 from nnoeabs.peaks (0.86, 8.12, 120.33 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 37 + H ALA 79 OK 99 99 100 100 2.1-2.8 7159/361=65, 5290/3.0=55...(31) QG2 ILE 16 + H ALA 79 OK 62 68 95 96 4.4-5.1 6490/953=33, 3.1/6482=31...(18) QG2 ILE 80 - H ALA 79 far 0 96 0 - 6.1-6.2 QG1 VAL 18 - H ALA 79 far 0 93 0 - 8.6-9.5 QG1 VAL 30 - H ALA 79 far 0 92 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (0.35, 8.12, 120.33 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + H ALA 79 OK 100 100 100 100 2.6-3.8 5323=92, 7158/361=83...(30) HG13 ILE 80 - H ALA 79 far 5 95 5 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (0.26, 8.12, 120.33 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 16 + H ALA 79 OK 100 100 100 100 4.0-5.5 6493/953=98...(14) Violated in 1 structures by 0.02 A. Peak 6496 from nnoeabs.peaks (0.99, 7.57, 119.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 95 + H ILE 80 OK 99 99 100 100 3.5-4.0 6920=64, 6499/3.0=63...(22) Violated in 8 structures by 0.04 A. Peak 6497 from nnoeabs.peaks (0.28, 7.57, 119.63 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.83: QD1 ILE 16 + H ILE 80 OK 83 83 100 100 3.1-4.6 6493/364=82...(20) QG2 VAL 68 - H ILE 80 far 0 85 0 - 7.4-8.6 Violated in 1 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (2.71, 7.57, 119.63 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.99: HB2 ASP 81 + H ILE 80 OK 99 100 100 99 4.6-5.2 963/1121=92...(5) HB3 ASN 13 - H ILE 80 far 0 100 0 - 8.1-10.9 HB3 PHE 17 - H ILE 80 far 0 100 0 - 9.5-11.2 Violated in 6 structures by 0.05 A. Peak 6547 from nnoeabs.peaks (3.10, 7.96, 117.78 ppm; 4.58 A): 4 out of 6 assignments used, quality = 1.00: HB3 TRP 82 + H ASP 81 OK 98 100 100 98 5.0-5.3 968/4.6=62, 1.8/6548=57...(9) HB3 TRP 82 + H ASP 84 OK 56 59 100 95 4.5-5.3 379/4.7=53, 968/372=39...(8) HE3 LYS 77 + H ASP 81 OK 27 99 40 69 4.5-8.9 5.6/1198=38, 3.8/6549=33 HE2 LYS 77 + H ASP 81 OK 20 65 45 69 4.7-8.6 5.6/1198=38, 3.8/6549=33 HE2 LYS 77 - H ASP 84 far 0 32 0 - 8.9-13.3 HE3 LYS 77 - H ASP 84 far 0 57 0 - 9.3-13.6 Violated in 2 structures by 0.00 A. Peak 6548 from nnoeabs.peaks (2.53, 7.96, 117.78 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.95: HB2 TRP 82 + H ASP 81 OK 92 96 100 96 4.5-4.8 967/4.6=55, 1.8/6547=37...(8) HB2 TRP 82 + H ASP 84 OK 37 53 75 94 5.2-6.4 378/4.7=50, 967/372=35...(7) HB2 ASN 13 - H ASP 81 far 0 100 0 - 8.9-12.4 Violated in 5 structures by 0.02 A. Peak 6549 from nnoeabs.peaks (1.59, 7.96, 117.78 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.58: HG2 LYS 77 + H ASP 81 OK 40 83 60 80 3.7-7.4 3.8/1198=54, 6502/367=26...(6) HG3 LYS 77 + H ASP 81 OK 31 85 45 80 4.3-6.6 3.8/1198=54, 6502/367=28...(6) QB ALA 76 - H ASP 81 far 0 96 0 - 6.7-7.6 HG2 LYS 77 - H ASP 84 far 0 43 0 - 8.8-12.2 QB ALA 76 - H ASP 84 far 0 53 0 - 9.0-10.4 HG3 LYS 77 - H ASP 84 far 0 44 0 - 9.4-11.1 Violated in 10 structures by 0.54 A. Peak 6566 from nnoeabs.peaks (6.99, 9.78, 127.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 83 + HE1 TRP 82 OK 97 99 100 98 3.3-3.5 4839/2.6=71, ~4721=39...(10) QE PHE 70 - HE1 TRP 82 far 0 73 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 6571 from nnoeabs.peaks (2.44, 9.78, 127.96 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.59: HE2 LYS 86 + HE1 TRP 82 OK 42 100 90 47 3.7-6.0 5881/2.8=46 HG2 GLN 36 + HE1 TRP 82 OK 29 81 100 36 4.1-5.6 5279/6587=22, 5259/6566=18 Violated in 6 structures by 0.13 A. Peak 6573 from nnoeabs.peaks (1.41, 9.78, 127.96 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HD3 LYS 86 - HE1 TRP 82 far 0 98 0 - 6.5-8.1 QB ALA 78 - HE1 TRP 82 far 0 93 0 - 6.8-7.3 Violated in 20 structures by 1.70 A. Peak 6576 from nnoeabs.peaks (1.40, 8.49, 117.22 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 78 + H TRP 82 OK 100 100 100 100 4.3-4.6 2.1/1203=68...(15) HG2 LYS 41 - H ASP 72 far 0 45 0 - 5.8-7.6 QB ALA 78 - H ASP 72 far 0 45 0 - 7.6-8.0 HD3 LYS 86 - H TRP 82 far 0 68 0 - 8.1-9.6 Violated in 20 structures by 0.36 A. Peak 6577 from nnoeabs.peaks (0.85, 8.49, 117.22 ppm; 4.37 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 80 + H TRP 82 OK 97 99 100 98 4.4-4.7 7125/3.6=61, 6541=42...(11) QG2 ILE 37 + H TRP 82 OK 95 100 95 100 5.2-5.9 7159/6576=69...(14) QG2 ILE 37 - H ASP 72 far 0 45 0 - 5.9-6.8 QG2 ILE 16 - H TRP 82 far 0 78 0 - 6.6-7.1 QG2 ILE 16 - H ASP 72 far 0 29 0 - 7.1-7.9 QG1 VAL 18 - H TRP 82 far 0 87 0 - 7.9-9.2 QD1 ILE 51 - H ASP 72 far 0 32 0 - 9.7-10.3 Violated in 9 structures by 0.03 A. Peak 6578 from nnoeabs.peaks (0.35, 8.49, 117.22 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 37 + H TRP 82 OK 100 100 100 100 3.8-4.3 5277/968=73, 5278/967=71...(19) HG13 ILE 80 - H TRP 82 far 5 95 5 - 5.8-6.2 QD1 ILE 37 - H ASP 72 far 0 45 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6587 from nnoeabs.peaks (0.37, 9.78, 127.96 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.81: QD1 ILE 37 + HE1 TRP 82 OK 81 81 100 100 3.8-4.5 5315/2.6=68, ~4727=60...(14) Violated in 0 structures by 0.00 A. Peak 6589 from nnoeabs.peaks (7.00, 8.48, 111.91 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 83 + H PHE 83 OK 89 89 100 100 4.4-4.9 4.4/978=73, ~4612=61...(18) Violated in 0 structures by 0.00 A. Peak 6590 from nnoeabs.peaks (6.88, 8.48, 111.91 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.62: QE PHE 34 + H PHE 83 OK 62 100 65 96 4.4-6.9 5212/978=57, 4678/4.4=47...(9) HZ PHE 34 - H PHE 83 far 9 93 10 - 5.6-8.5 Violated in 17 structures by 1.04 A. Peak 6601 from nnoeabs.peaks (2.75, 8.48, 111.91 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.70: HB3 ASP 84 + H PHE 83 OK 70 76 100 92 4.0-4.3 6886/6603=49...(9) HB3 PHE 34 - H PHE 83 far 0 87 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 6602 from nnoeabs.peaks (1.68, 8.48, 111.91 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 79 + H PHE 83 OK 99 99 100 100 4.2-4.6 2.1/1208=83...(19) HD2 LYS 77 - H PHE 83 far 0 68 0 - 6.7-11.3 HD3 LYS 94 - H PHE 83 far 0 100 0 - 7.8-9.4 HD2 LYS 94 - H PHE 83 far 0 100 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6603 from nnoeabs.peaks (1.10, 8.48, 111.91 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.98: QG2 VAL 95 + H PHE 83 OK 98 99 100 100 3.5-4.4 6884/978=71, 2.1/6608=58...(15) Violated in 1 structures by 0.00 A. Peak 6608 from nnoeabs.peaks (0.97, 8.48, 111.91 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 95 + H PHE 83 OK 99 99 100 100 4.4-5.3 2.1/6603=90, 6615/978=66...(15) Violated in 2 structures by 0.01 A. Peak 6609 from nnoeabs.peaks (0.84, 8.48, 111.91 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + H PHE 83 OK 98 99 100 99 4.6-4.9 6518/6601=49...(12) QG2 ILE 37 + H PHE 83 OK 96 97 100 100 5.6-6.4 6486/1208=70...(14) QG2 ILE 16 - H PHE 83 far 0 99 0 - 6.9-7.4 QG1 VAL 30 - H PHE 83 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (9.38, 7.95, 118.26 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 95 + H ASP 84 OK 99 99 100 100 3.7-5.6 6875/2.9=79, 6874/985=71...(10) H VAL 95 - H ASP 81 far 0 58 0 - 7.3-7.9 Violated in 15 structures by 0.47 A. Peak 6627 from nnoeabs.peaks (5.20, 8.62, 115.40 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 94 + H GLY 85 OK 99 99 100 100 2.5-3.5 6870=68, 6626/395=49...(14) Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (1.96, 7.95, 118.26 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.95: HB VAL 95 + H ASP 84 OK 93 93 100 100 2.6-4.3 2.1/6632=66, 6629/2.9=55...(13) HB VAL 95 + H ASP 81 OK 29 51 65 87 5.1-5.7 6513/3.6=52, 6517/4.4=35...(6) HB2 LYS 77 - H ASP 81 poor 14 46 30 - 4.8-6.5 HG2 GLN 19 - H ASP 84 far 0 92 0 - 9.1-13.3 HB2 LYS 77 - H ASP 84 far 0 87 0 - 9.6-11.1 Violated in 15 structures by 0.16 A. Peak 6632 from nnoeabs.peaks (1.10, 7.95, 118.26 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + H ASP 84 OK 100 100 100 100 2.1-3.7 6923=81, 6882/2.9=68...(18) QG2 VAL 95 - H ASP 81 far 0 58 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 6633 from nnoeabs.peaks (0.99, 7.95, 118.26 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 95 + H ASP 84 OK 99 99 100 100 3.6-5.2 2.1/6632=82, 2.1/6628=64...(18) QG1 VAL 95 + H ASP 81 OK 58 58 100 100 4.9-5.7 6496/1121=69...(15) Violated in 15 structures by 0.09 A. Peak 6634 from nnoeabs.peaks (0.86, 7.95, 118.26 ppm; 4.12 A): 2 out of 7 assignments used, quality = 0.93: QG2 ILE 80 + H ASP 84 OK 87 89 100 98 3.7-4.6 6639/985=56, 6518/986=53...(13) QG2 ILE 80 + H ASP 81 OK 47 47 100 100 2.9-3.3 4.4=85, 2.1/4323=84...(18) QG1 VAL 18 - H ASP 84 far 5 98 5 - 5.3-7.2 QG2 ILE 37 - H ASP 81 far 0 53 0 - 6.0-6.6 QG2 ILE 37 - H ASP 84 far 0 96 0 - 7.3-8.2 QG1 VAL 18 - H ASP 81 far 0 56 0 - 8.3-9.5 QG1 VAL 30 - H ASP 84 far 0 83 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (9.37, 8.62, 115.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: H VAL 95 + H GLY 85 OK 100 100 100 100 3.1-3.8 6925=81, 438/6627=70...(13) Violated in 0 structures by 0.00 A. Peak 6641 from nnoeabs.peaks (8.48, 8.62, 115.40 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.97: H PHE 83 + H GLY 85 OK 93 100 100 94 5.7-6.1 6603/6649=59...(4) H ILE 93 + H GLY 85 OK 56 68 100 82 3.8-4.8 4.9/6648=37, 6670/398=31...(7) H TRP 82 - H GLY 85 far 0 97 0 - 7.6-7.9 H LEU 21 - H GLY 85 far 0 93 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6646 from nnoeabs.peaks (1.96, 8.62, 115.40 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 95 + H GLY 85 OK 97 97 100 100 4.6-5.2 2.1/6649=92, 6629/395=82...(8) HG2 GLN 19 - H GLY 85 far 0 85 0 - 6.8-10.6 Violated in 14 structures by 0.13 A. Peak 6647 from nnoeabs.peaks (1.83, 8.62, 115.40 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 94 + H GLY 85 OK 98 99 100 100 4.3-6.4 3.0/6627=91...(14) HB ILE 93 + H GLY 85 OK 74 78 100 95 5.0-5.7 3.0/6648=60...(9) HB ILE 16 - H GLY 85 far 0 63 0 - 9.4-10.6 Violated in 1 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (1.52, 8.62, 115.40 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.98: HG13 ILE 93 + H GLY 85 OK 97 100 100 97 2.7-3.9 6899/6649=54...(10) HB3 LYS 94 + H GLY 85 OK 40 93 45 96 5.4-6.1 3.0/6627=68, 4.6/6640=40...(13) HG2 LYS 86 - H GLY 85 far 6 63 10 - 5.6-6.3 HG2 LYS 94 - H GLY 85 far 4 89 5 - 5.5-7.2 HD2 LYS 86 - H GLY 85 far 0 85 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 6649 from nnoeabs.peaks (1.10, 8.62, 115.40 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + H GLY 85 OK 100 100 100 100 2.7-3.7 6928=92, 6882/395=71...(15) HG LEU 21 - H GLY 85 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6657 from nnoeabs.peaks (1.11, 8.01, 120.17 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 95 + H LYS 86 OK 97 97 100 100 3.9-4.4 6649/398=67...(13) Violated in 0 structures by 0.00 A. Peak 6658 from nnoeabs.peaks (0.79, 8.01, 120.17 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 93 + H LYS 86 OK 100 100 100 100 4.0-4.7 6806=66, 6906/6657=56...(14) Violated in 13 structures by 0.10 A. Peak 6660 from nnoeabs.peaks (4.67, 8.01, 120.17 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.95: HA PHE 83 + H LYS 86 OK 95 97 100 99 3.2-3.5 6662/993=45, 6661/992=42...(11) HA PRO 92 - H LYS 86 far 0 92 0 - 5.4-6.1 HA SER 96 - H LYS 86 far 0 68 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 6668 from nnoeabs.peaks (3.50, 8.01, 120.17 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.78: HB3 PHE 83 + H LYS 86 OK 78 78 100 100 4.2-5.3 3.0/6660=87, 2.4/6671=75...(8) Violated in 11 structures by 0.05 A. Peak 6669 from nnoeabs.peaks (5.19, 8.01, 120.17 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 94 + H LYS 86 OK 99 100 100 100 4.7-5.8 6627/398=84...(7) Violated in 17 structures by 0.33 A. Peak 6670 from nnoeabs.peaks (8.47, 8.01, 120.17 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.99: H PHE 83 + H LYS 86 OK 93 97 100 95 5.4-5.6 3.0/6660=66...(7) H ILE 93 + H LYS 86 OK 88 96 100 93 4.2-4.7 1027/6811=40...(9) H TRP 82 - H LYS 86 far 0 71 0 - 7.1-7.6 Violated in 18 structures by 0.12 A. Peak 6671 from nnoeabs.peaks (7.57, 8.01, 120.17 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 83 + H LYS 86 OK 97 97 100 100 4.7-5.4 3.7/6660=75, 6673/993=71...(14) H ILE 80 - H LYS 86 far 0 100 0 - 9.0-9.8 Violated in 15 structures by 0.29 A. Peak 6693 from nnoeabs.peaks (8.49, 8.19, 115.59 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: H PHE 83 - H GLU 87 far 0 98 0 - 7.9-8.6 H TRP 82 - H GLU 87 far 0 99 0 - 9.9-10.8 Violated in 20 structures by 2.80 A. Peak 6698 from nnoeabs.peaks (7.77, 9.16, 126.95 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H ASN 91 + H PHE 88 OK 100 100 100 100 2.1-3.1 6777=98, 6764/412=49...(13) Violated in 0 structures by 0.00 A. Peak 6699 from nnoeabs.peaks (8.47, 9.16, 126.95 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.95: H ILE 93 + H PHE 88 OK 95 96 100 100 4.1-5.3 7206/412=80, 6795=71...(12) H LEU 21 - H PHE 88 far 0 100 0 - 6.9-8.3 Violated in 18 structures by 0.42 A. Peak 6710 from nnoeabs.peaks (1.36, 9.16, 126.95 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: HG12 ILE 93 + H PHE 88 OK 99 99 100 100 2.8-4.3 3.2/6711=84, 2.1/6716=71...(10) Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (0.73, 9.16, 126.95 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 93 + H PHE 88 OK 97 97 100 100 2.2-3.5 6799=71, 6834/1009=49...(20) Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (-0.17, 9.16, 126.95 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.80: QD2 LEU 21 + H PHE 88 OK 80 81 100 100 5.3-6.5 6848/6711=88...(9) Violated in 20 structures by 0.62 A. Peak 6716 from nnoeabs.peaks (0.81, 9.16, 126.95 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.78: QD1 ILE 93 + H PHE 88 OK 78 78 100 100 3.3-4.8 3.1/6711=90, 2.1/6710=81...(15) QG2 VAL 25 - H PHE 88 far 0 99 0 - 6.8-8.3 QG1 VAL 25 - H PHE 88 far 0 87 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (1.56, 8.43, 103.32 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 87 + H GLY 90 OK 100 100 100 100 2.7-3.8 1.8/6746=72, 6742/3.0=72...(13) HD2 LYS 86 - H GLY 90 far 0 93 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (1.89, 8.43, 103.32 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLU 87 + H GLY 90 OK 99 99 100 100 3.7-5.1 1.8/6739=86, 6686/3.0=70...(13) HB2 PRO 92 - H GLY 90 far 0 76 0 - 8.8-9.3 Violated in 3 structures by 0.01 A. Peak 6747 from nnoeabs.peaks (2.19, 7.76, 119.06 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 87 + H ASN 91 OK 97 97 100 100 4.9-5.6 1.8/6749=74, 3.0/6750=66...(11) HB2 PHE 88 + H ASN 91 OK 93 97 100 95 4.1-5.4 3.6/6777=68, 3.0/6763=55...(7) HB3 PRO 92 - H ASN 91 far 0 87 0 - 6.2-6.6 HG3 PRO 92 - H ASN 91 far 0 93 0 - 6.7-6.9 Violated in 17 structures by 0.23 A. Peak 6748 from nnoeabs.peaks (1.90, 7.76, 119.06 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.92: HB2 GLU 87 + H ASN 91 OK 92 92 100 100 4.1-4.4 1.8/6750=86, 3.0/6764=69...(13) HB2 LEU 62 - H LYS 61 far 0 54 0 - 6.6-6.8 HB3 ARG 57 - H LYS 61 far 0 55 0 - 7.4-8.4 HB2 ARG 57 - H LYS 61 far 0 55 0 - 7.5-8.6 HB2 LYS 63 - H LYS 61 far 0 43 0 - 8.2-9.3 Violated in 12 structures by 0.03 A. Peak 6749 from nnoeabs.peaks (1.80, 7.76, 119.06 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 87 + H ASN 91 OK 100 100 100 100 4.0-4.5 3.0/6750=69, 3.0/6748=62...(15) HG LEU 62 - H LYS 61 far 0 53 0 - 6.6-6.9 HB ILE 93 - H ASN 91 far 0 99 0 - 7.6-8.0 Violated in 13 structures by 0.08 A. Peak 6750 from nnoeabs.peaks (1.57, 7.76, 119.06 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.96: HB3 GLU 87 + H ASN 91 OK 96 97 100 100 2.4-2.8 1.8/6748=65, 3.0/6764=59...(15) HD2 LYS 63 - H LYS 61 far 0 34 0 - 5.8-9.3 HD2 LYS 86 - H ASN 91 far 0 63 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 6759 from nnoeabs.peaks (3.46, 7.76, 119.06 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.96: HB2 SER 89 + H ASN 91 OK 96 97 100 100 4.3-5.6 1.8/6762=84, 6731=81...(8) Violated in 13 structures by 0.25 A. Peak 6760 from nnoeabs.peaks (3.81, 7.76, 119.06 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 92 + H ASN 91 OK 93 93 100 100 4.8-5.0 6757/3.0=78, 1.8/6761=75...(16) HA SER 89 + H ASN 91 OK 84 99 100 85 4.1-5.1 3.0/6762=52, 3.0/6759=49...(4) HB THR 55 - H LYS 61 far 4 37 10 - 5.5-6.8 Violated in 10 structures by 0.07 A. Peak 6761 from nnoeabs.peaks (3.95, 7.76, 119.06 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.85: HD3 PRO 92 + H ASN 91 OK 85 85 100 100 4.6-4.8 6758/3.0=74, 4.8=70...(16) Violated in 20 structures by 0.49 A. Peak 6762 from nnoeabs.peaks (4.02, 7.76, 119.06 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.84: HB3 SER 89 + H ASN 91 OK 84 85 100 99 4.3-5.8 1.8/6759=75, 6736=65...(6) HA ARG 57 - H LYS 61 poor 16 55 30 - 5.6-6.7 HB2 SER 29 - H ASN 91 far 0 98 0 - 9.0-12.8 Violated in 8 structures by 0.29 A. Peak 6763 from nnoeabs.peaks (4.50, 7.76, 119.06 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: HA PHE 88 + H ASN 91 OK 89 92 100 97 4.2-5.4 3.0/6777=87...(5) Violated in 12 structures by 0.43 A. Peak 6764 from nnoeabs.peaks (4.69, 7.76, 119.06 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 87 + H ASN 91 OK 97 99 100 98 3.5-4.2 412/6777=67, 3.0/6750=56...(10) Violated in 10 structures by 0.10 A. Peak 6768 from nnoeabs.peaks (4.12, 7.03, 114.75 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 22 + HD22 ASN 91 OK 96 97 100 99 4.0-5.5 6774/1.7=70, 1.8/4842=56...(7) HA VAL 25 - HD22 ASN 91 far 0 57 0 - 6.2-8.9 HA GLU 23 - HD22 ASN 91 far 0 100 0 - 8.6-9.9 Violated in 9 structures by 0.14 A. Peak 6769 from nnoeabs.peaks (4.01, 7.03, 114.75 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: HB3 SER 89 + HD22 ASN 91 OK 98 98 100 100 3.0-6.5 6735/1.7=83, 1.8/6771=74...(7) HB2 SER 29 - HD22 ASN 91 far 0 100 0 - 7.0-11.4 Violated in 4 structures by 0.17 A. Peak 6770 from nnoeabs.peaks (3.77, 7.03, 114.75 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.98: HA2 GLY 22 + HD22 ASN 91 OK 95 100 95 100 4.3-6.2 1.8/6768=81, 4842=63...(7) HA SER 89 + HD22 ASN 91 OK 42 68 65 96 5.0-6.6 3.0/6769=58, 3.0/6771=53...(7) HD2 PRO 92 + HD22 ASN 91 OK 33 85 40 96 5.4-7.0 6757/4.6=57, 4.8/1022=45...(9) HA2 GLY 64 - HD22 ASN 91 far 0 57 0 - 6.8-9.4 HA VAL 30 - HD22 ASN 91 far 0 63 0 - 8.2-11.8 Violated in 2 structures by 0.01 A. Peak 6771 from nnoeabs.peaks (3.47, 7.03, 114.75 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.71: HB2 SER 89 + HD22 ASN 91 OK 71 71 100 100 2.9-5.4 1.8/6769=87, ~6735=71...(8) Violated in 1 structures by 0.00 A. Peak 6773 from nnoeabs.peaks (3.78, 7.36, 114.75 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HA2 GLY 22 + HD21 ASN 91 OK 98 98 100 100 4.8-6.0 1.8/6774=72, 4843=60...(7) HD2 PRO 92 + HD21 ASN 91 OK 86 98 90 97 4.4-7.0 6790/4.6=64, 4.8/1021=48...(9) HA SER 89 + HD21 ASN 91 OK 78 90 90 96 4.6-6.9 3.0/6730=56, 3.0/6735=55...(7) Violated in 2 structures by 0.00 A. Peak 6774 from nnoeabs.peaks (4.12, 7.36, 114.75 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 22 + HD21 ASN 91 OK 96 97 100 100 4.1-5.6 6768/1.7=87, 4845=69...(7) HA VAL 25 - HD21 ASN 91 far 0 57 0 - 6.9-9.2 HA GLU 23 - HD21 ASN 91 far 0 100 0 - 8.8-10.1 Violated in 15 structures by 0.27 A. Peak 6776 from nnoeabs.peaks (0.74, 7.76, 119.06 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 93 + H ASN 91 OK 90 92 100 98 4.3-4.7 6711/6777=75, 6802=54...(7) Violated in 9 structures by 0.04 A. Peak 6777 from nnoeabs.peaks (9.17, 7.76, 119.06 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H PHE 88 + H ASN 91 OK 98 99 100 99 2.1-3.1 6698=75, 412/6764=40...(13) Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (8.02, 7.03, 114.75 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.72: H GLY 22 + HD22 ASN 91 OK 72 76 95 100 4.7-7.9 3.0/6768=91, 3.0/4842=77...(7) H LYS 86 - HD22 ASN 91 far 0 98 0 - 9.5-13.1 Violated in 3 structures by 0.21 A. Peak 6795 from nnoeabs.peaks (9.17, 8.46, 117.14 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.94: H PHE 88 + H ILE 93 OK 94 95 100 100 4.1-5.3 6699=88, 412/7206=85...(12) H PHE 88 - H LEU 21 far 0 44 0 - 6.9-8.3 Violated in 13 structures by 0.18 A. Peak 6855 from nnoeabs.peaks (0.87, 8.35, 122.18 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 18 + H LYS 94 OK 100 100 100 100 2.9-3.9 4688=79, 43/6868=67...(15) QG2 ILE 80 - H LYS 94 far 0 68 0 - 7.2-7.5 QG1 VAL 30 - H LYS 94 far 0 60 0 - 7.6-8.9 QG2 VAL 30 - H LYS 94 far 0 76 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (1.11, 8.35, 122.18 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 95 + H LYS 94 OK 97 97 100 100 3.6-4.1 6858/3.0=66, 6906/436=63...(20) HG LEU 21 + H LYS 94 OK 77 99 85 91 4.9-6.1 4818/433=44...(7) Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (2.13, 8.35, 122.18 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.90: HB2 GLN 19 + H LYS 94 OK 90 90 100 100 3.3-5.3 4747=78, 1.8/4748=75...(7) HG3 GLU 65 - H LYS 94 far 0 99 0 - 7.0-9.3 Violated in 8 structures by 0.13 A. Peak 6859 from nnoeabs.peaks (3.75, 8.35, 122.18 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: HA2 GLY 20 + H LYS 94 OK 97 97 100 100 3.1-5.3 4770=90, 1.8/6860=84...(9) HA2 GLY 64 - H LYS 94 far 0 100 0 - 8.4-9.7 HA2 GLY 22 - H LYS 94 far 0 60 0 - 9.0-9.9 HA VAL 30 - H LYS 94 far 0 100 0 - 10.0-11.4 Violated in 4 structures by 0.11 A. Peak 6860 from nnoeabs.peaks (4.54, 8.35, 122.18 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 20 + H LYS 94 OK 99 99 100 100 3.5-5.1 4771=96, 4766/431=76...(6) Violated in 16 structures by 0.40 A. Peak 6861 from nnoeabs.peaks (4.97, 8.35, 122.18 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 95 + H LYS 94 OK 99 99 100 99 4.6-4.9 3.0/1131=56, 3.2/6926=38...(15) HA VAL 18 + H LYS 94 OK 95 98 100 97 4.2-5.2 4059/6868=71...(10) Violated in 15 structures by 0.07 A. Peak 6868 from nnoeabs.peaks (8.73, 8.35, 122.18 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 19 + H LYS 94 OK 100 100 100 100 2.2-3.2 4745=93, 43/6855=45...(16) Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (2.78, 9.37, 125.38 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 84 + H VAL 95 OK 100 100 100 100 3.3-5.6 1.8/6874=84, 3.0/6619=75...(10) Violated in 19 structures by 0.66 A. Peak 6874 from nnoeabs.peaks (3.19, 9.37, 125.38 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 84 + H VAL 95 OK 100 100 100 100 3.3-4.2 6620=69, 1.8/6873=68...(11) Violated in 4 structures by 0.02 A. Peak 6875 from nnoeabs.peaks (4.47, 9.37, 125.38 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 84 + H VAL 95 OK 99 99 100 100 1.8-3.0 6619=99, 6626/438=52...(10) HA LYS 86 - H VAL 95 far 0 100 0 - 7.8-8.7 HA PHE 88 - H VAL 95 far 0 89 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 6903 from nnoeabs.peaks (0.84, 9.37, 125.38 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.99: QG2 ILE 80 + H VAL 95 OK 99 99 100 99 3.8-4.2 6517/1042=65...(9) QG2 ILE 16 - H VAL 95 far 0 99 0 - 7.2-7.9 QG1 VAL 30 - H VAL 95 far 0 100 0 - 8.5-9.7 QG2 VAL 30 - H VAL 95 far 0 98 0 - 9.8-10.9 QG2 ILE 37 - H VAL 95 far 0 97 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (7.96, 9.37, 125.38 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.93: H ASP 84 + H VAL 95 OK 93 93 100 100 3.7-5.6 2.9/6619=93, 6618=91...(10) HE21 GLN 19 - H VAL 95 poor 18 90 20 - 6.0-10.0 H ASP 81 - H VAL 95 far 0 98 0 - 7.3-7.9 Violated in 5 structures by 0.05 A. Peak 6925 from nnoeabs.peaks (8.63, 9.37, 125.38 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H GLY 85 + H VAL 95 OK 87 87 100 100 3.1-3.8 6640=84, 3.6/6619=61...(13) Violated in 0 structures by 0.00 A. Peak 6931 from nnoeabs.peaks (9.55, 8.93, 119.54 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.96: H PHE 17 + H SER 96 OK 96 97 100 99 3.1-3.8 1069=45, 26/6935=42...(14) Violated in 5 structures by 0.02 A. Peak 6935 from nnoeabs.peaks (5.18, 8.93, 119.54 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 16 + H SER 96 OK 99 100 100 99 4.5-5.2 26/6931=68, 3.0/6941=64...(9) HA LYS 94 - H SER 96 far 0 100 0 - 6.2-6.4 Violated in 20 structures by 0.65 A. Peak 6936 from nnoeabs.peaks (8.73, 8.93, 119.54 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.97: H GLN 19 + H SER 96 OK 97 100 100 97 4.9-5.8 44/6944=64, 6929/450=59...(6) Violated in 20 structures by 0.53 A. Peak 6937 from nnoeabs.peaks (2.72, 8.93, 119.54 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 17 + H SER 96 OK 98 99 100 99 4.1-5.7 1.8/6938=89, 4.0/6931=73...(5) HB3 ASN 13 - H SER 96 far 0 100 0 - 8.0-10.5 HB2 ASP 81 - H SER 96 far 0 100 0 - 8.8-10.4 Violated in 19 structures by 0.54 A. Peak 6938 from nnoeabs.peaks (2.83, 8.93, 119.54 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.92: HB2 PHE 17 + H SER 96 OK 92 96 100 96 3.8-5.5 1.8/6937=66, 4.0/6931=62...(6) Violated in 1 structures by 0.06 A. Peak 6941 from nnoeabs.peaks (1.85, 8.93, 119.54 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.97: HB ILE 16 + H SER 96 OK 97 97 100 100 2.9-3.9 4583/451=66, 3.0/6935=57...(11) HB2 LYS 94 - H SER 96 far 0 68 0 - 5.6-7.5 HD3 LYS 77 - H SER 96 far 0 85 0 - 8.1-11.3 HB3 GLU 65 - H SER 96 far 0 73 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (0.86, 8.93, 119.54 ppm; 4.03 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 80 + H SER 96 OK 95 96 100 100 2.8-3.7 7126/3.0=57, 3.0/6947=48...(18) QG1 VAL 18 + H SER 96 OK 90 93 100 96 4.3-5.3 2.1/6944=62, 43/6936=39...(9) QG2 ILE 16 + H SER 96 OK 68 68 100 99 4.1-4.9 2.1/6941=69, 3.2/6935=53...(14) QG1 VAL 30 - H SER 96 far 0 92 0 - 7.7-8.4 QG2 ILE 37 - H SER 96 far 0 99 0 - 8.9-9.8 QG2 VAL 30 - H SER 96 far 0 98 0 - 9.3-10.0 QD1 ILE 51 - H SER 96 far 0 90 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.68, 8.93, 119.54 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + H SER 96 OK 100 100 100 100 3.0-4.3 6907/450=68...(14) Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.37, 8.93, 119.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 80 + H SER 96 OK 97 97 100 100 2.9-3.8 2.1/6947=77, 6504/451=61...(13) QD1 ILE 37 - H SER 96 far 0 68 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6946 from nnoeabs.peaks (0.27, 8.93, 119.54 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.90: QD1 ILE 16 + H SER 96 OK 90 90 100 100 3.7-4.3 4599/451=81, 3.2/6941=75...(13) QG2 VAL 68 - H SER 96 far 0 76 0 - 6.4-7.5 QD1 LEU 21 - H SER 96 far 0 98 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (-0.17, 8.93, 119.54 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 80 + H SER 96 OK 95 95 100 100 3.4-4.0 6955/3.0=86, 6505/451=74...(19) QD2 LEU 21 - H SER 96 far 0 81 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 6956 from nnoeabs.peaks (5.20, 8.89, 119.91 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.90: HA ILE 16 + H PHE 97 OK 90 90 100 100 4.9-5.6 4615/2.9=76...(8) HA LYS 94 - H PHE 97 far 0 97 0 - 9.3-9.6 Violated in 20 structures by 0.31 A. Peak 6957 from nnoeabs.peaks (1.46, 8.89, 119.91 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.97: HG12 ILE 80 + H PHE 97 OK 97 97 100 100 5.2-6.0 2.1/6968=100...(7) QG2 THR 67 - H PHE 97 far 0 97 0 - 7.0-8.6 HG3 LYS 94 - H PHE 97 far 0 78 0 - 7.3-11.0 Violated in 19 structures by 0.58 A. Peak 6965 from nnoeabs.peaks (0.98, 8.89, 119.91 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 95 + H PHE 97 OK 100 100 100 100 5.1-5.4 6505/6968=80, 451/4.6=75...(8) Violated in 12 structures by 0.09 A. Peak 6966 from nnoeabs.peaks (0.85, 8.89, 119.91 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + H PHE 97 OK 100 100 100 100 3.2-3.9 3.0/6968=73, 7126/453=61...(13) QG2 ILE 16 + H PHE 97 OK 88 89 100 99 3.9-5.2 4586/6968=56...(15) QG1 VAL 18 - H PHE 97 far 0 76 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 6967 from nnoeabs.peaks (0.38, 8.89, 119.91 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.93: HG13 ILE 80 + H PHE 97 OK 93 93 100 100 4.3-5.2 2.1/6968=99, 1.8/6957=76...(10) Violated in 2 structures by 0.01 A. Peak 6968 from nnoeabs.peaks (-0.17, 8.89, 119.91 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.94: QD1 ILE 80 + H PHE 97 OK 94 95 100 100 2.2-3.1 6955/453=49, 6531/2.9=45...(18) Violated in 0 structures by 0.00 A. Peak 6983 from nnoeabs.peaks (9.55, 8.47, 124.60 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: H PHE 17 + H ALA 98 OK 97 97 100 100 2.9-3.6 4649=66, 3.6/6996=64...(13) Violated in 0 structures by 0.00 A. Peak 6994 from nnoeabs.peaks (7.03, 8.47, 124.60 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.97: HD21 ASN 13 + H ALA 98 OK 97 97 100 100 1.8-5.0 4517/1059=65, 4503=58...(12) QD PHE 70 - H ALA 98 far 0 78 0 - 7.0-8.1 QE PHE 17 - H ALA 98 far 0 92 0 - 8.1-8.5 HE22 GLN 19 - H ALA 98 far 0 83 0 - 8.4-15.5 Violated in 2 structures by 0.06 A. Peak 6995 from nnoeabs.peaks (8.82, 8.47, 124.60 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ILE 16 + H ALA 98 OK 99 99 100 100 4.3-5.2 3.0/6996=96, 24/7012=76...(14) Violated in 1 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (5.20, 8.47, 124.60 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.91: HA ILE 16 + H ALA 98 OK 91 92 100 99 1.9-2.6 4639=44, 4615/457=41...(17) Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (4.15, 8.47, 124.60 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.97: HA THR 99 + H ALA 98 OK 90 90 100 99 4.4-5.5 3.0/464=64, 7030/2.9=53...(10) HB THR 15 + H ALA 98 OK 73 73 100 100 3.9-4.9 2.1/7012=77, 4568/2.9=56...(14) Violated in 2 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (2.71, 8.47, 124.60 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 17 + H ALA 98 OK 100 100 100 100 4.4-5.0 4677/1059=83...(13) HB3 ASN 13 + H ALA 98 OK 94 99 100 95 3.3-5.9 4506/463=67, 3.5/6994=63...(6) Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (1.87, 8.47, 124.60 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.98: HB ILE 16 + H ALA 98 OK 98 98 100 100 4.1-4.9 2.1/7017=89, 3.0/6996=89...(12) HD3 LYS 77 - H ALA 98 far 0 100 0 - 8.6-11.4 Violated in 3 structures by 0.01 A. Peak 7012 from nnoeabs.peaks (1.17, 8.47, 124.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 15 + H ALA 98 OK 97 97 100 99 3.9-5.1 7014/1059=85, ~4568=43...(12) Violated in 15 structures by 0.22 A. Peak 7017 from nnoeabs.peaks (0.84, 8.47, 124.60 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 16 + H ALA 98 OK 95 96 100 100 2.9-3.7 3.2/6996=69, 2.1/7010=54...(18) QG2 ILE 80 - H ALA 98 far 0 100 0 - 6.1-6.8 QG1 VAL 18 - H ALA 98 far 0 63 0 - 8.7-9.3 QG1 VAL 30 - H ALA 98 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7018 from nnoeabs.peaks (-0.18, 8.47, 124.60 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + H ALA 98 OK 100 100 100 100 3.8-4.5 6531/457=80, 6537/463=74...(11) Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (2.82, 7.81, 119.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.90: HB2 PHE 17 + H THR 99 OK 90 100 90 100 4.6-6.8 1.8/7020=90, 4661/465=82...(4) Violated in 20 structures by 0.66 A. Peak 7020 from nnoeabs.peaks (2.72, 7.81, 119.69 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 17 + H THR 99 OK 88 99 90 99 4.1-6.2 7006/465=72, 4677/466=65...(5) HB3 ASN 13 - H THR 99 far 15 100 15 - 4.3-8.9 Violated in 19 structures by 0.38 A. Peak 7049 from nnoeabs.peaks (3.05, 8.47, 118.31 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 41 + H THR 42 OK 100 100 100 100 2.0-5.1 2121/179=82, 2118/176=79...(11) HE2 LYS 41 - H THR 15 far 0 61 0 - 6.6-12.3 HB2 SER 75 - H THR 15 far 0 48 0 - 9.8-11.3 Violated in 10 structures by 0.07 A. Peak 7050 from nnoeabs.peaks (3.69, 7.58, 113.03 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.95: HA2 GLY 47 + HE21 GLN 48 OK 80 95 100 84 4.8-6.8 3.6/571=74, 5606/3.5=18...(4) HD3 PRO 49 + HE21 GLN 48 OK 76 85 90 100 2.7-7.0 3.8/572=68, 5600/4.6=62...(10) Violated in 1 structures by 0.01 A. Peak 7051 from nnoeabs.peaks (3.67, 6.98, 113.03 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 49 + HE22 GLN 48 OK 100 100 100 100 2.9-6.6 5633/580=77, 5600/4.6=74...(10) HA2 GLY 47 - HE22 GLN 48 far 10 98 10 - 4.5-8.0 HA LEU 21 - HD21 ASN 24 far 0 38 0 - 10.0-12.5 Violated in 9 structures by 0.16 A. Peak 7052 from nnoeabs.peaks (4.38, 8.88, 124.20 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.98: HA THR 42 + H MET 50 OK 98 100 100 98 2.6-3.3 5631/214=58...(11) HB THR 46 - H MET 50 far 0 92 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (4.80, 8.00, 118.02 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.91: HA THR 55 + H LYS 63 OK 91 100 100 92 2.4-3.1 7097/282=53, 5960/286=41...(6) Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (4.81, 7.68, 121.55 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.99: HA ILE 51 + H SER 69 OK 95 98 100 97 3.1-3.9 7115/315=66, 7116/317=44...(10) HA PHE 70 + H SER 69 OK 77 99 100 77 4.7-5.1 5416/5387=29, ~320=27...(6) Violated in 0 structures by 0.00 A. Peak 7133 from nnoeabs.peaks (7.98, 8.12, 120.33 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.80: H ASP 81 + H ALA 79 OK 80 81 100 99 4.7-5.0 1196=76, 4.6/1120=55...(10) H ASP 84 - H ALA 79 far 0 68 0 - 7.1-7.7 H PHE 34 - H ALA 79 far 0 98 0 - 9.0-10.1 Violated in 20 structures by 0.45 A. Peak 7141 from nnoeabs.peaks (4.77, 8.92, 123.68 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.89: HA GLN 19 + H ALA 66 OK 89 97 100 91 3.2-3.9 6005/302=61, 6689/305=32...(10) HA TYR 54 - H ALA 66 far 0 100 0 - 6.0-6.8 HA TYR 54 - H ASP 56 far 0 61 0 - 6.1-6.4 Violated in 5 structures by 0.02 A. Peak 7156 from nnoeabs.peaks (4.33, 7.50, 116.16 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.99: HA PHE 34 + H GLN 36 OK 96 99 100 96 3.8-4.1 3.5/132=63, 5292/1088=49...(9) HA ASP 32 + H GLN 36 OK 71 73 100 97 4.8-5.3 6555/134=46, 6554/135=43...(10) Violated in 0 structures by 0.00 A. Peak 7167 from nnoeabs.peaks (8.49, 8.39, 118.50 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: H ALA 98 - H ASN 14 far 0 85 0 - 6.0-6.8 H ASP 72 - H ASN 14 far 0 90 0 - 7.7-8.8 Violated in 20 structures by 2.42 A. Peak 7168 from nnoeabs.peaks (8.36, 8.46, 118.65 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.62: H ASN 14 + H THR 15 OK 62 65 100 95 2.1-2.6 3.0/4041=61, 4.6=52...(8) H ASN 52 - H THR 15 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7169 from nnoeabs.peaks (1.35, 8.81, 118.72 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 68 + H ILE 16 OK 99 100 100 99 3.4-3.9 908/4637=50, 7057/623=48...(10) Violated in 4 structures by 0.03 A. Peak 7170 from nnoeabs.peaks (6.95, 7.63, 111.84 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 83 + HE22 GLN 36 OK 99 100 100 99 2.1-5.2 2.2/7171=74, 4840/1.7=53...(10) QE PHE 88 - HE22 GLN 36 far 0 100 0 - 6.7-8.1 QE PHE 70 - HE22 GLN 36 far 0 89 0 - 7.1-8.3 HZ PHE 88 - HE22 GLN 36 far 0 60 0 - 8.5-10.2 Violated in 6 structures by 0.08 A. Peak 7171 from nnoeabs.peaks (7.00, 7.63, 111.84 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 83 + HE22 GLN 36 OK 94 96 100 98 2.1-5.1 2.2/7170=73, 7172/1.7=72...(9) QE PHE 70 - HE22 GLN 36 far 0 63 0 - 7.1-8.3 HZ PHE 88 - HE22 GLN 36 far 0 90 0 - 8.5-10.2 Violated in 8 structures by 0.10 A. Peak 7172 from nnoeabs.peaks (7.00, 6.78, 111.84 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 83 + HE21 GLN 36 OK 94 96 100 98 2.8-5.0 7171/1.7=86, ~7170=59...(8) QE PHE 70 - HE21 GLN 36 far 0 63 0 - 8.4-9.4 HZ PHE 88 - HE21 GLN 36 far 0 90 0 - 8.7-10.2 Violated in 1 structures by 0.01 A. Peak 7173 from nnoeabs.peaks (5.87, 7.63, 111.84 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.59: QD TYR 33 + HE22 GLN 36 OK 59 73 100 81 2.2-4.4 3.7/5264=69, 4.5/563=19...(5) Violated in 0 structures by 0.00 A. Peak 7174 from nnoeabs.peaks (2.84, 7.15, 115.91 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.86: HB2 TYR 54 + H GLU 65 OK 86 89 100 97 3.0-4.2 6017/3.7=67, 5842/3.7=64...(8) HB3 PHE 88 - H GLU 65 far 0 63 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 7205 from nnoeabs.peaks (2.03, 8.47, 118.31 ppm; 5.24 A): 2 out of 4 assignments used, quality = 1.00: QE MET 50 + H THR 42 OK 100 100 100 100 1.9-4.7 5691/778=83, 5673/177=71...(18) HB3 MET 50 + H THR 42 OK 99 99 100 100 5.4-5.8 5665/177=68...(14) QE MET 50 - H THR 15 poor 12 62 20 - 6.4-9.3 HB3 MET 50 - H THR 15 far 0 61 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (4.70, 8.46, 117.14 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.67: HA GLU 87 + H ILE 93 OK 67 100 100 67 3.0-3.9 412/6699=30, 3.0/6695=14...(9) HA LEU 53 - H LEU 21 far 0 51 0 - 7.9-8.5 HA GLU 87 - H LEU 21 far 0 51 0 - 7.9-9.3 HA THR 26 - H LEU 21 far 0 41 0 - 9.8-10.6 Violated in 14 structures by 0.26 A. Peak 7218 from nnoeabs.peaks (0.85, 8.37, 124.78 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.92: QG1 VAL 30 + H ASN 52 OK 72 99 100 73 5.1-5.6 5110/5767=30...(10) QD1 ILE 51 + H ASN 52 OK 71 71 100 100 4.7-5.0 2.1/232=76, 3.2/231=75...(13) QG2 VAL 30 - H ASN 52 far 0 100 0 - 5.8-6.2 QG2 VAL 25 - H ASN 52 far 0 60 0 - 7.3-8.6 QD2 LEU 62 - H ASN 52 far 0 98 0 - 7.6-8.0 QG1 VAL 18 - H ASN 52 far 0 76 0 - 8.0-8.5 QG2 ILE 16 - H ASN 52 far 0 89 0 - 8.7-9.2 Violated in 20 structures by 0.36 A. Peak 1213 from cnoeabs.peaks (4.36, 4.36, 58.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 11 + HA SER 11 OK 100 100 - 100 Peak 1214 from cnoeabs.peaks (3.85, 4.36, 58.37 ppm; 2.74 A): 1 out of 1 assignment used, quality = 0.92: * HB2 SER 11 + HA SER 11 OK 92 100 100 92 2.4-3.0 3.0=74, 1.8/1215=67, ~1215=9 Violated in 7 structures by 0.07 A. Peak 1215 from cnoeabs.peaks (3.79, 4.36, 58.37 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.89: * HB3 SER 11 + HA SER 11 OK 89 100 100 89 2.2-2.8 3.0=68, 1.8/1214=62, ~1214=9 HA LYS 77 - HA SER 11 far 0 100 0 - 7.9-12.2 Violated in 5 structures by 0.02 A. Peak 1216 from cnoeabs.peaks (4.36, 3.85, 63.27 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 11 + HB2 SER 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 98 - HB2 SER 11 far 0 95 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.85, 3.85, 63.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 11 + HB2 SER 11 OK 100 100 - 100 Peak 1218 from cnoeabs.peaks (3.79, 3.85, 63.27 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 11 + HB2 SER 11 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 77 - HB2 SER 11 far 0 100 0 - 5.4-13.3 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (4.36, 3.79, 63.27 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 11 + HB3 SER 11 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (3.85, 3.79, 63.27 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 11 + HB3 SER 11 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1221 from cnoeabs.peaks (3.79, 3.79, 63.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 11 + HB3 SER 11 OK 100 100 - 100 Peak 1222 from cnoeabs.peaks (8.23, 4.60, 53.74 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 12 + HA ASP 12 OK 100 100 100 100 2.3-2.9 3.0=100 H ASP 12 - HA ASN 13 poor 18 45 100 39 4.5-5.6 598=21, 4.0/1231=7...(7) Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (4.60, 4.60, 53.74 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASP 12 + HA ASP 12 OK 100 100 - 100 HA ASP 56 + HA ASP 56 OK 62 62 - 100 HA ASN 13 + HA ASN 13 OK 38 38 - 100 Peak 1224 from cnoeabs.peaks (2.67, 4.60, 53.74 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 12 + HA ASP 12 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 12 - HA ASN 13 poor 14 45 30 - 4.2-5.9 Violated in 0 structures by 0.00 A. Peak 1225 from cnoeabs.peaks (2.62, 4.60, 53.74 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 12 + HA ASP 12 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 12 - HA ASN 13 lone 4 45 45 19 4.3-5.9 1231=8, 4.0/598=6...(5) HB3 ASP 81 - HA ASP 12 far 0 99 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 1226 from cnoeabs.peaks (8.23, 2.67, 41.01 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 12 + HB2 ASP 12 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1227 from cnoeabs.peaks (4.60, 2.67, 41.01 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 12 + HB2 ASP 12 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 13 - HB2 ASP 12 lone 6 93 40 15 4.2-5.9 598/4.0=6, 1231/1.8=6...(4) Violated in 0 structures by 0.00 A. Peak 1228 from cnoeabs.peaks (2.67, 2.67, 41.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 12 + HB2 ASP 12 OK 100 100 - 100 Peak 1229 from cnoeabs.peaks (2.62, 2.67, 41.01 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 12 + HB2 ASP 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 81 - HB2 ASP 12 far 0 99 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (8.23, 2.62, 41.01 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 12 + HB3 ASP 12 OK 100 100 100 100 2.4-3.9 4.0=100 H SER 29 + HB3 ASP 32 OK 98 98 100 99 5.1-5.7 2.9/4421=82, ~4418=61...(9) Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (4.60, 2.62, 41.01 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 12 + HB3 ASP 12 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 13 - HB3 ASP 12 lone 9 93 55 17 4.3-5.9 598/4.0=6, 1225=4...(5) Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (2.67, 2.62, 41.01 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 12 + HB3 ASP 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1233 from cnoeabs.peaks (2.62, 2.62, 41.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 12 + HB3 ASP 12 OK 100 100 - 100 HB3 ASP 32 + HB3 ASP 32 OK 98 98 - 100 Peak 1235 from cnoeabs.peaks (4.62, 4.62, 53.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASN 13 + HA ASN 13 OK 100 100 - 100 HA ASP 56 + HA ASP 56 OK 61 61 - 100 HA ASP 12 + HA ASP 12 OK 38 38 - 100 Peak 1236 from cnoeabs.peaks (2.53, 4.62, 53.24 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 13 + HA ASN 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASN 14 - HA ASN 13 poor 16 99 25 66 4.7-5.8 4.0/10=40, 4.6/4558=18...(6) HB2 ASN 13 - HA ASP 12 poor 5 45 50 21 4.3-5.8 1241=7, 1.8/1247=7...(6) HB3 ASN 14 - HA ASP 12 far 0 44 0 - 5.4-9.3 Violated in 0 structures by 0.00 A. Peak 1237 from cnoeabs.peaks (2.71, 4.62, 53.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASN 13 + HA ASN 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 13 - HA ASP 12 poor 5 45 50 23 4.2-5.8 1247=9, 1.8/1241=6...(7) HB3 ASP 72 - HA ASP 12 far 0 45 0 - 7.3-11.3 HB3 PHE 17 - HA ASN 13 far 0 100 0 - 8.8-11.4 HB3 ASP 72 - HA ASN 13 far 0 100 0 - 9.3-11.7 HB2 ASP 81 - HA ASP 12 far 0 45 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 1240 from cnoeabs.peaks (8.09, 2.53, 38.30 ppm; 4.56 A): 1 out of 7 assignments used, quality = 1.00: * H ASN 13 + HB2 ASN 13 OK 100 100 100 100 2.3-4.1 4.0=100 H ASN 13 - HB3 ASN 14 poor 17 98 35 49 5.1-7.4 4.6/11=26, 3.0/1241=16...(4) H VAL 68 - HB3 ASN 14 far 0 96 0 - 8.1-10.4 H ALA 79 - HB2 ASN 13 far 0 63 0 - 8.6-11.6 H VAL 68 - HB2 ASN 13 far 0 99 0 - 8.7-11.0 H ILE 39 - HB3 ASN 14 far 0 72 0 - 8.9-12.0 H ALA 79 - HB3 ASN 14 far 0 59 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (4.62, 2.53, 38.30 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 13 + HB2 ASN 13 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 13 + HB3 ASN 14 OK 27 98 40 69 4.7-5.8 10/4.0=45, 4558/4.6=21...(6) HA ASP 12 - HB2 ASN 13 poor 11 93 55 20 4.3-5.8 1247/1.8=7, 1236=4...(7) HA ASP 12 - HB3 ASN 14 far 0 90 0 - 5.4-9.3 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (2.53, 2.53, 38.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 13 + HB2 ASN 13 OK 100 100 - 100 HB3 ASN 14 + HB3 ASN 14 OK 96 96 - 100 HB3 ASN 43 + HB3 ASN 43 OK 21 21 - 100 Peak 1243 from cnoeabs.peaks (2.71, 2.53, 38.30 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 13 + HB2 ASN 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 72 - HB3 ASN 14 far 0 98 0 - 6.1-8.7 HB3 ASN 13 - HB3 ASN 14 far 0 98 0 - 6.1-7.8 HB3 PHE 17 - HB2 ASN 13 far 0 100 0 - 7.6-10.6 HB3 ASP 72 - HB2 ASN 13 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (7.02, 2.53, 38.30 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 13 + HB2 ASN 13 OK 100 100 100 100 2.4-4.0 3.5=100 HD21 ASN 13 - HB3 ASN 14 far 0 98 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 1245 from cnoeabs.peaks (7.27, 2.53, 38.30 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 13 + HB2 ASN 13 OK 100 100 100 100 2.3-3.6 3.5=100 HD22 ASN 13 - HB3 ASN 14 far 0 98 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (8.09, 2.71, 38.30 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 13 + HB3 ASN 13 OK 100 100 100 100 2.3-3.8 4.0=100 H GLU 23 + HB3 ASN 24 OK 47 74 75 85 4.4-6.2 4.5/667=57, 4851/75=31...(6) H VAL 68 - HB3 ASN 13 far 0 99 0 - 8.0-11.1 H ALA 79 - HB3 ASN 13 far 0 63 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (4.62, 2.71, 38.30 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 13 + HB3 ASN 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 12 - HB3 ASN 13 poor 11 93 55 21 4.2-5.8 1241/1.8=6, 1237=5...(7) Violated in 0 structures by 0.00 A. Peak 1248 from cnoeabs.peaks (2.53, 2.71, 38.30 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 13 + HB3 ASN 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 14 - HB3 ASN 13 far 0 99 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (2.71, 2.71, 38.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 13 + HB3 ASN 13 OK 100 100 - 100 HB3 ASN 24 + HB3 ASN 24 OK 96 96 - 100 Peak 1250 from cnoeabs.peaks (7.02, 2.71, 38.30 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 13 + HB3 ASN 13 OK 100 100 100 100 2.5-4.1 3.5=100 HD21 ASN 24 + HB3 ASN 24 OK 69 69 100 100 2.2-3.8 3.5=100 HD22 ASN 91 - HB3 ASN 24 far 0 91 0 - 6.4-10.3 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (7.27, 2.71, 38.30 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 13 + HB3 ASN 13 OK 100 100 100 100 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (4.90, 4.90, 52.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 14 + HA ASN 14 OK 100 100 - 100 Peak 1254 from cnoeabs.peaks (3.49, 4.90, 52.97 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 14 + HA ASN 14 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 74 - HA ASN 14 far 0 83 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (2.52, 4.90, 52.97 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + HA ASN 14 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 13 + HA ASN 14 OK 36 99 40 90 4.6-5.9 1265=31, ~12=27...(12) Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (8.39, 3.49, 38.34 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 14 + HB2 ASN 14 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (4.90, 3.49, 38.34 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 14 + HB2 ASN 14 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1260 from cnoeabs.peaks (3.49, 3.49, 38.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 14 + HB2 ASN 14 OK 100 100 - 100 Peak 1261 from cnoeabs.peaks (2.52, 3.49, 38.34 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + HB2 ASN 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 13 - HB2 ASN 14 far 5 99 5 - 4.2-7.8 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (7.93, 3.49, 38.34 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 14 + HB2 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1263 from cnoeabs.peaks (7.21, 3.49, 38.34 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 14 + HB2 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 H LYS 77 - HB2 ASN 14 far 0 98 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (8.39, 2.52, 38.34 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 14 + HB3 ASN 14 OK 100 100 100 100 2.5-3.7 4.0=100 H ASN 14 + HB2 ASN 13 OK 98 98 100 100 2.0-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (4.90, 2.52, 38.34 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 14 + HB3 ASN 14 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 14 + HB2 ASN 13 OK 69 98 75 94 4.6-5.9 ~12=34, 3.0/11=31...(12) Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (3.49, 2.52, 38.34 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 14 + HB3 ASN 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 14 - HB2 ASN 13 far 5 98 5 - 4.2-7.8 HD3 PRO 74 - HB3 ASN 14 far 0 83 0 - 5.3-8.0 HD3 PRO 74 - HB2 ASN 13 far 0 79 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (2.52, 2.52, 38.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 14 + HB3 ASN 14 OK 100 100 - 100 HB2 ASN 13 + HB2 ASN 13 OK 96 96 - 100 Peak 1268 from cnoeabs.peaks (7.93, 2.52, 38.34 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 14 + HB3 ASN 14 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 14 - HB2 ASN 13 far 10 98 10 - 5.8-9.3 H ASP 81 - HB2 ASN 13 far 0 62 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (7.21, 2.52, 38.34 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 14 + HB3 ASN 14 OK 100 100 100 100 2.1-4.1 3.5=100 H LYS 77 - HB2 ASN 13 poor 20 95 65 32 5.1-7.8 348/4534=22, 1178/6306=9 HD22 ASN 14 - HB2 ASN 13 far 5 98 5 - 6.0-9.3 H LYS 77 - HB3 ASN 14 far 0 98 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1270 from cnoeabs.peaks (8.46, 5.54, 61.97 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * H THR 15 + HA THR 15 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 98 + HA THR 15 OK 76 85 90 100 5.1-6.0 2.9/7003=51, 7012/3.2=49...(16) H ASP 71 - HA THR 15 far 0 100 0 - 7.1-7.9 H ASP 72 - HA THR 15 far 0 78 0 - 7.3-8.4 H THR 67 - HA THR 15 far 0 63 0 - 7.7-8.4 H THR 42 - HA THR 15 far 0 90 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (5.54, 5.54, 61.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 15 + HA THR 15 OK 100 100 - 100 Peak 1272 from cnoeabs.peaks (4.13, 5.54, 61.97 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 15 + HA THR 15 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 67 + HA THR 15 OK 59 60 100 99 4.5-5.3 2.1/6082=65, 6094/3.2=43...(9) HA THR 99 - HA THR 15 far 0 99 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (1.16, 5.54, 61.97 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 15 + HA THR 15 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (8.46, 4.13, 70.92 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * H THR 15 + HB THR 15 OK 100 100 100 100 2.6-2.9 615=100, 616/2.1=51...(9) H ALA 98 + HB THR 15 OK 76 85 95 95 3.9-4.9 2.9/4568=55, 7012/2.1=38...(14) H THR 67 - HB THR 15 far 0 63 0 - 8.0-8.7 H ASP 71 - HB THR 15 far 0 100 0 - 9.7-10.5 H ASP 72 - HB THR 15 far 0 78 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (5.54, 4.13, 70.92 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 15 + HB THR 15 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (4.13, 4.13, 70.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 15 + HB THR 15 OK 100 100 - 100 Peak 1277 from cnoeabs.peaks (1.16, 4.13, 70.92 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 15 + HB THR 15 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (8.46, 1.16, 20.93 ppm; 4.04 A): 3 out of 6 assignments used, quality = 1.00: * H THR 15 + QG2 THR 15 OK 100 100 100 100 3.8-3.9 4.0=100 H ALA 98 + QG2 THR 15 OK 85 85 100 100 3.9-5.1 2.9/4569=83, 7012=73...(12) H THR 67 + QG2 THR 15 OK 62 63 100 99 4.9-5.3 3.9/6094=65, 3.0/6096=62...(8) H ASP 71 - QG2 THR 15 far 0 100 0 - 7.8-8.4 H ASP 72 - QG2 THR 15 far 0 78 0 - 8.4-9.2 H THR 42 - QG2 THR 15 far 0 90 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (5.54, 1.16, 20.93 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 15 + QG2 THR 15 OK 100 100 100 100 2.1-2.4 3.2=100 HA GLU 65 - QG2 THR 15 far 0 73 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1280 from cnoeabs.peaks (4.13, 1.16, 20.93 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 15 + QG2 THR 15 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 67 + QG2 THR 15 OK 57 60 100 94 2.0-2.5 6094=52, 2.1/6092=51...(11) HA THR 99 - QG2 THR 15 far 0 99 0 - 5.1-6.4 HB2 SER 96 - QG2 THR 15 far 0 78 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (1.16, 1.16, 20.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 15 + QG2 THR 15 OK 100 100 - 100 Peak 1282 from cnoeabs.peaks (8.81, 5.18, 59.05 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + HA ILE 16 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1283 from cnoeabs.peaks (5.18, 5.18, 59.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 16 + HA ILE 16 OK 100 100 - 100 Peak 1284 from cnoeabs.peaks (1.86, 5.18, 59.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 16 + HA ILE 16 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 LYS 77 - HA ILE 16 far 0 98 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (0.83, 5.18, 59.05 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 16 + HA ILE 16 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 ILE 80 - HA ILE 16 far 0 93 0 - 5.4-6.2 QG1 VAL 30 - HA ILE 16 far 0 97 0 - 8.0-8.6 QG2 ILE 37 - HA ILE 16 far 0 85 0 - 8.7-9.2 QG2 ILE 40 - HA ILE 16 far 0 93 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.29, 5.18, 59.05 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 16 + HA ILE 16 OK 100 100 100 100 3.7-4.1 4.1=89, 1303/3.0=57...(13) QB ALA 98 + HA ILE 16 OK 76 76 100 100 2.0-2.7 2.9/6996=64, 7001=61...(20) Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.22, 5.18, 59.05 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 16 + HA ILE 16 OK 100 100 100 100 3.5-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (0.26, 5.18, 59.05 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 16 + HA ILE 16 OK 100 100 100 100 3.9-4.2 4.2=100 QD1 LEU 21 - HA ILE 16 far 0 71 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (8.81, 1.86, 39.62 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 16 + HB ILE 16 OK 100 100 100 100 3.7-3.8 4.0=100 H ILE 16 - HB ILE 37 far 0 63 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (5.18, 1.86, 39.62 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 16 + HB ILE 16 OK 100 100 100 100 2.4-2.5 3.0=100 HA LYS 94 - HB ILE 16 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1291 from cnoeabs.peaks (1.86, 1.86, 39.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 16 + HB ILE 16 OK 100 100 - 100 HB ILE 37 + HB ILE 37 OK 62 62 - 100 Peak 1292 from cnoeabs.peaks (0.83, 1.86, 39.62 ppm; 2.82 A): 3 out of 12 assignments used, quality = 1.00: * QG2 ILE 16 + HB ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 37 + HB ILE 37 OK 47 47 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HB ILE 16 OK 20 93 25 87 3.9-5.0 3.2/6527=18, ~4586=15...(23) QG1 VAL 30 - HB ILE 16 far 0 97 0 - 6.9-7.9 QG2 ILE 16 - HB ILE 37 far 0 63 0 - 7.1-7.6 QG2 ILE 37 - HB ILE 16 far 0 85 0 - 7.1-7.8 QG2 ILE 40 - HB ILE 37 far 0 54 0 - 7.5-8.2 QG1 VAL 30 - HB ILE 37 far 0 57 0 - 7.5-8.4 QG2 ILE 40 - HB ILE 16 far 0 93 0 - 8.4-9.3 QG2 ILE 80 - HB ILE 37 far 0 54 0 - 8.7-9.2 QG2 VAL 30 - HB ILE 16 far 0 89 0 - 9.1-9.9 QG2 VAL 30 - HB ILE 37 far 0 50 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (1.29, 1.86, 39.62 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 16 + HB ILE 16 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 98 + HB ILE 16 OK 74 76 100 98 4.0-4.6 2.9/7010=45, 7001/3.0=39...(16) HG3 LYS 35 - HB ILE 37 far 0 40 0 - 6.8-7.3 HG12 ILE 16 - HB ILE 37 far 0 63 0 - 7.5-9.0 HG13 ILE 39 - HB ILE 37 far 0 62 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (1.22, 1.86, 39.62 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 16 + HB ILE 16 OK 100 100 100 100 2.5-3.0 3.0=100 HG13 ILE 16 - HB ILE 37 far 0 63 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (0.26, 1.86, 39.62 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 16 + HB ILE 16 OK 100 100 100 100 2.0-2.5 3.2=100 QD1 ILE 16 - HB ILE 37 far 0 63 0 - 5.5-6.4 QD1 LEU 21 - HB ILE 16 far 0 71 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (8.81, 0.83, 18.73 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 16 + QG2 ILE 16 OK 100 100 100 100 2.6-3.2 620=100, 622/3.2=62...(19) H ILE 16 - QG2 ILE 37 far 0 56 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (5.18, 0.83, 18.73 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 16 + QG2 ILE 16 OK 100 100 100 100 2.1-2.4 3.2=100 HA ILE 16 - QG2 ILE 37 far 0 56 0 - 8.7-9.2 HA LYS 94 - QG2 ILE 16 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.86, 0.83, 18.73 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 16 + QG2 ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 37 + QG2 ILE 37 OK 56 56 100 100 2.1-2.1 2.1=100 HD3 LYS 77 - QG2 ILE 16 far 0 98 0 - 5.3-6.8 HD3 LYS 77 - QG2 ILE 37 far 0 53 0 - 5.6-8.2 HB2 PRO 74 - QG2 ILE 37 far 0 39 0 - 5.7-6.5 HB ILE 37 - QG2 ILE 16 far 0 100 0 - 7.1-7.6 HB ILE 16 - QG2 ILE 37 far 0 56 0 - 7.1-7.8 HB2 PRO 74 - QG2 ILE 16 far 0 81 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (0.83, 0.83, 18.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 16 + QG2 ILE 16 OK 100 100 - 100 QG2 ILE 37 + QG2 ILE 37 OK 41 41 - 100 Peak 1300 from cnoeabs.peaks (1.29, 0.83, 18.73 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 16 + QG2 ILE 16 OK 100 100 100 100 2.0-3.2 3.2=100 QB ALA 98 + QG2 ILE 16 OK 74 76 100 97 3.5-4.0 2.9/7017=44, 7001/3.2=30...(19) HG12 ILE 16 - QG2 ILE 37 far 0 56 0 - 5.7-7.4 HG13 ILE 39 - QG2 ILE 37 far 0 55 0 - 7.0-7.1 HG3 LYS 35 - QG2 ILE 37 far 0 36 0 - 7.0-7.2 QB ALA 98 - QG2 ILE 37 far 0 36 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1301 from cnoeabs.peaks (1.22, 0.83, 18.73 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 16 + QG2 ILE 16 OK 100 100 100 100 2.4-3.2 3.2=100 HG13 ILE 16 - QG2 ILE 37 far 0 56 0 - 6.7-7.7 HB3 LYS 41 - QG2 ILE 16 far 0 76 0 - 8.1-9.3 HB3 LYS 41 - QG2 ILE 37 far 0 36 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (0.26, 0.83, 18.73 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 16 + QG2 ILE 16 OK 100 100 100 100 1.9-2.9 3.1=93, 4598/4587=34...(25) QD1 ILE 16 - QG2 ILE 37 far 3 56 5 - 4.4-5.6 QD1 LEU 21 - QG2 ILE 16 far 0 71 0 - 7.9-8.5 QD1 LEU 21 - QG2 ILE 37 far 0 33 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1303 from cnoeabs.peaks (8.81, 1.29, 26.04 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + HG12 ILE 16 OK 100 100 100 100 2.2-3.4 622/1.8=89, 623/2.1=76...(12) Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (5.18, 1.29, 26.04 ppm; 5.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 16 + HG12 ILE 16 OK 100 100 100 100 3.7-4.1 4.1=100 HA LYS 94 - HG12 ILE 16 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1305 from cnoeabs.peaks (1.86, 1.29, 26.04 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 16 + HG12 ILE 16 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 37 - HG12 ILE 16 far 0 100 0 - 7.5-9.0 HD3 LYS 77 - HG12 ILE 16 far 0 98 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (0.83, 1.29, 26.04 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 16 + HG12 ILE 16 OK 100 100 100 100 2.0-3.2 3.2=100 QG1 VAL 30 - HG12 ILE 16 far 0 97 0 - 5.6-6.7 QG2 ILE 80 - HG12 ILE 16 far 0 93 0 - 5.6-6.9 QG2 ILE 37 - HG12 ILE 16 far 0 85 0 - 5.7-7.4 QG2 ILE 40 - HG12 ILE 16 far 0 93 0 - 6.0-8.0 QG2 VAL 30 - HG12 ILE 16 far 0 89 0 - 7.8-9.2 QG2 VAL 25 - HG12 ILE 16 far 0 96 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (1.29, 1.29, 26.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 16 + HG12 ILE 16 OK 100 100 - 100 Peak 1308 from cnoeabs.peaks (1.22, 1.29, 26.04 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 16 + HG12 ILE 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 41 - HG12 ILE 16 far 0 76 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 1309 from cnoeabs.peaks (0.26, 1.29, 26.04 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 16 + HG12 ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HG12 ILE 16 far 0 71 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (8.81, 1.22, 26.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + HG13 ILE 16 OK 100 100 100 100 2.0-3.2 622=100, 623/2.1=75...(15) Violated in 0 structures by 0.00 A. Peak 1311 from cnoeabs.peaks (5.18, 1.22, 26.04 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 16 + HG13 ILE 16 OK 100 100 100 100 3.5-3.7 4.1=100 HA LYS 94 - HG13 ILE 16 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (1.86, 1.22, 26.04 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 16 + HG13 ILE 16 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 37 - HG13 ILE 16 far 0 100 0 - 8.1-9.4 HD3 LYS 77 - HG13 ILE 16 far 0 98 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (0.83, 1.22, 26.04 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 16 + HG13 ILE 16 OK 100 100 100 100 2.4-3.2 3.2=100 QG1 VAL 30 - HG13 ILE 16 far 14 97 15 - 5.2-5.9 QG2 ILE 80 - HG13 ILE 16 far 0 93 0 - 5.5-7.1 QG2 ILE 40 - HG13 ILE 16 far 0 93 0 - 6.2-7.7 QG2 ILE 37 - HG13 ILE 16 far 0 85 0 - 6.7-7.7 QG2 VAL 30 - HG13 ILE 16 far 0 89 0 - 7.4-8.2 QG2 VAL 25 - HG13 ILE 16 far 0 96 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (1.29, 1.22, 26.04 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 16 + HG13 ILE 16 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 98 - HG13 ILE 16 poor 20 76 35 74 4.2-4.7 7001/4.1=15, 621/622=15...(13) Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (1.22, 1.22, 26.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 16 + HG13 ILE 16 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (0.26, 1.22, 26.04 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 16 + HG13 ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HG13 ILE 16 far 0 71 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.81, 0.26, 13.48 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + QD1 ILE 16 OK 100 100 100 100 3.7-3.9 623=100, 622/2.1=88...(15) Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (5.18, 0.26, 13.48 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 16 + QD1 ILE 16 OK 100 100 100 100 3.9-4.2 4.2=100 HA LYS 94 - QD1 ILE 16 far 0 99 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (1.86, 0.26, 13.48 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 16 + QD1 ILE 16 OK 100 100 100 100 2.0-2.5 3.2=100 HB ILE 37 - QD1 ILE 16 far 0 100 0 - 5.5-6.4 HD3 LYS 77 - QD1 ILE 16 far 0 98 0 - 6.5-8.6 HB2 PRO 74 - QD1 ILE 16 far 0 81 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (0.83, 0.26, 13.48 ppm; 2.88 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 16 + QD1 ILE 16 OK 100 100 100 100 1.9-2.9 1302=89, 4587/4598=31...(25) QG2 ILE 80 + QD1 ILE 16 OK 51 93 65 85 3.8-4.9 3.0/6506=24, 3.2/6498=19...(20) QG1 VAL 30 - QD1 ILE 16 poor 18 97 30 62 4.0-5.3 4682/4635=24...(14) QG2 ILE 37 - QD1 ILE 16 far 0 85 0 - 4.4-5.6 QG2 ILE 40 - QD1 ILE 16 far 0 93 0 - 5.7-6.5 QG2 VAL 30 - QD1 ILE 16 far 0 89 0 - 5.8-7.3 QG2 VAL 25 - QD1 ILE 16 far 0 96 0 - 7.3-9.0 QD2 LEU 62 - QD1 ILE 16 far 0 99 0 - 9.9-11.8 Violated in 1 structures by 0.00 A. Peak 1321 from cnoeabs.peaks (1.29, 0.26, 13.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 16 + QD1 ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 98 - QD1 ILE 16 far 4 76 5 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (1.22, 0.26, 13.48 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 16 + QD1 ILE 16 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 41 - QD1 ILE 16 far 0 76 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (0.26, 0.26, 13.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 16 + QD1 ILE 16 OK 100 100 - 100 Peak 1324 from cnoeabs.peaks (9.54, 5.41, 55.05 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HA PHE 17 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1325 from cnoeabs.peaks (5.41, 5.41, 55.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 17 + HA PHE 17 OK 100 100 - 100 Peak 1326 from cnoeabs.peaks (2.82, 5.41, 55.05 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 17 + HA PHE 17 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 54 - HA PHE 17 far 0 99 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (2.71, 5.41, 55.05 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 17 + HA PHE 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 13 - HA PHE 17 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (7.02, 5.41, 55.05 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 17 + HA PHE 17 OK 100 100 100 100 4.2-4.8 2.2/1331=89, 4649=73...(12) HE22 GLN 19 - HA PHE 17 poor 20 99 20 - 4.0-10.7 HZ PHE 17 - HA PHE 17 far 4 87 5 - 5.9-6.4 HD21 ASN 13 - HA PHE 17 far 0 100 0 - 7.1-10.0 Violated in 14 structures by 0.13 A. Peak 1331 from cnoeabs.peaks (7.11, 5.41, 55.05 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + HA PHE 17 OK 100 100 100 100 1.9-2.7 3.7=87, 6066/6081=55...(15) Violated in 0 structures by 0.00 A. Peak 1332 from cnoeabs.peaks (9.54, 2.82, 41.62 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HB2 PHE 17 OK 100 100 100 100 2.3-2.9 626=100, 627/1.8=75...(11) Violated in 0 structures by 0.00 A. Peak 1333 from cnoeabs.peaks (5.41, 2.82, 41.62 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 17 + HB2 PHE 17 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.82, 2.82, 41.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 17 + HB2 PHE 17 OK 100 100 - 100 Peak 1335 from cnoeabs.peaks (2.71, 2.82, 41.62 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 17 + HB2 PHE 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 13 - HB2 PHE 17 far 0 100 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (7.02, 2.82, 41.62 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 17 + HB2 PHE 17 OK 100 100 100 100 4.4-4.5 4.4=100 HZ PHE 17 + HB2 PHE 17 OK 86 87 100 99 5.8-5.8 4538/2.4=86, 2.2/4650=51...(8) HE22 GLN 19 - HB2 PHE 17 poor 20 99 20 - 3.5-11.1 HD21 ASN 13 - HB2 PHE 17 far 0 100 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 1339 from cnoeabs.peaks (7.11, 2.82, 41.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + HB2 PHE 17 OK 100 100 100 100 2.3-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 1340 from cnoeabs.peaks (9.54, 2.71, 41.62 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HB3 PHE 17 OK 100 100 100 100 2.4-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1341 from cnoeabs.peaks (5.41, 2.71, 41.62 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 17 + HB3 PHE 17 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1342 from cnoeabs.peaks (2.82, 2.71, 41.62 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 17 + HB3 PHE 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 54 - HB3 PHE 17 far 0 99 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (2.71, 2.71, 41.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 17 + HB3 PHE 17 OK 100 100 - 100 Peak 1346 from cnoeabs.peaks (7.02, 2.71, 41.62 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 17 + HB3 PHE 17 OK 100 100 100 100 4.4-4.5 4.4=100 HZ PHE 17 + HB3 PHE 17 OK 87 87 100 100 5.8-5.8 4538/2.4=90, 5.8=55...(8) HE22 GLN 19 - HB3 PHE 17 poor 20 99 20 - 4.5-11.2 HD21 ASN 13 - HB3 PHE 17 far 10 100 10 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 1347 from cnoeabs.peaks (7.11, 2.71, 41.62 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + HB3 PHE 17 OK 100 100 100 100 2.3-2.8 2.4=100 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.82, 7.02, 131.06 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.97: * HB2 PHE 17 + QE PHE 17 OK 93 93 100 100 4.4-4.5 4.4=100 HB2 TYR 54 + QE PHE 17 OK 61 92 100 66 3.7-5.3 5842/4786=48...(3) Violated in 0 structures by 0.00 A. Peak 1362 from cnoeabs.peaks (7.02, 7.02, 131.06 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QE PHE 17 + QE PHE 17 OK 93 93 - 100 Peak 1363 from cnoeabs.peaks (7.11, 7.02, 131.06 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 17 + QE PHE 17 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (5.41, 7.11, 131.38 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 17 + QD PHE 17 OK 99 99 100 100 1.9-2.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.82, 7.11, 131.38 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PHE 17 + QD PHE 17 OK 99 99 100 100 2.3-2.6 2.4=100 HB2 TYR 54 - QD PHE 17 far 5 98 5 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (2.71, 7.11, 131.38 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 17 + QD PHE 17 OK 99 99 100 100 2.3-2.8 2.4=100 HB3 ASN 13 - QD PHE 17 far 0 98 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (7.02, 7.11, 131.38 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 17 + QD PHE 17 OK 99 99 100 100 2.2-2.2 2.2=100 HZ PHE 17 + QD PHE 17 OK 83 84 100 98 3.8-3.8 4538=94, 1338/2.4=18...(10) HE22 GLN 19 - QD PHE 17 poor 20 98 20 - 3.0-8.2 HD21 ASN 13 - QD PHE 17 far 0 99 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (7.11, 7.11, 131.38 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 17 + QD PHE 17 OK 99 99 - 100 Peak 1373 from cnoeabs.peaks (4.96, 4.96, 59.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 18 + HA VAL 18 OK 100 100 - 100 Peak 1374 from cnoeabs.peaks (1.64, 4.96, 59.55 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 18 + HA VAL 18 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 19 + HA VAL 18 OK 32 97 60 54 3.8-6.0 1424/4059=42...(3) Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (0.87, 4.96, 59.55 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 18 + HA VAL 18 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 ILE 80 - HA VAL 18 far 0 68 0 - 5.3-6.3 QG1 VAL 30 - HA VAL 18 far 0 60 0 - 5.7-6.7 QG2 VAL 30 - HA VAL 18 far 0 76 0 - 6.9-7.7 QD1 ILE 51 - HA VAL 18 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (0.67, 4.96, 59.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + HA VAL 18 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (8.94, 1.64, 34.49 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 18 + HB VAL 18 OK 100 100 100 100 2.5-2.8 634=100, 636/2.1=73...(14) H ALA 66 + HB VAL 18 OK 86 90 100 95 3.3-4.2 6035=47, 6033/2.1=37...(14) H SER 96 - HB VAL 18 far 0 99 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1378 from cnoeabs.peaks (4.96, 1.64, 34.49 ppm; 4.02 A): 2 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 HA VAL 95 + HB VAL 18 OK 99 100 100 99 4.6-5.4 1383/2.1=43, 1388/2.1=42...(18) HA ASN 52 - HB VAL 18 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (1.64, 1.64, 34.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 18 + HB VAL 18 OK 100 100 - 100 Peak 1380 from cnoeabs.peaks (0.87, 1.64, 34.49 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 30 + HB VAL 18 OK 26 60 100 43 3.4-4.3 1390/2.1=16, 5109/4811=8...(9) QG2 VAL 30 - HB VAL 18 far 11 76 15 - 4.4-5.2 QD1 ILE 51 - HB VAL 18 far 0 100 0 - 6.2-7.3 QG2 ILE 80 - HB VAL 18 far 0 68 0 - 7.4-8.6 QG2 ILE 37 - HB VAL 18 far 0 81 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (0.67, 1.64, 34.49 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (8.94, 0.87, 22.07 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 18 + QG1 VAL 18 OK 100 100 100 100 3.8-3.9 635=100, 636/2.1=85...(12) H SER 96 + QG1 VAL 18 OK 94 99 100 95 4.3-5.3 6944/2.1=55, 6936/43=41...(9) H ALA 66 + QG1 VAL 18 OK 87 90 100 97 3.7-4.8 6033/2.1=48, 6035/2.1=44...(14) H PHE 70 - QG1 VAL 18 far 0 68 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1383 from cnoeabs.peaks (4.96, 0.87, 22.07 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.2-2.4 3.2=100 HA VAL 95 + QG1 VAL 18 OK 96 100 100 96 2.5-3.7 1388/2.1=30, 3.2/6905=28...(22) HA ASN 52 - QG1 VAL 18 far 0 76 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (1.64, 0.87, 22.07 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLN 19 - QG1 VAL 18 far 15 97 15 - 4.4-5.8 HG12 ILE 40 - QG1 VAL 18 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (0.87, 0.87, 22.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 18 + QG1 VAL 18 OK 100 100 - 100 Peak 1386 from cnoeabs.peaks (0.67, 0.87, 22.07 ppm; 2.77 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (8.94, 0.67, 21.30 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.2-3.0 636=100, 634/2.1=73...(18) H SER 96 + QG2 VAL 18 OK 97 99 100 98 3.0-4.3 6944=48, 450/6907=42...(13) H ALA 66 + QG2 VAL 18 OK 68 90 80 94 4.6-5.2 6033=41, 6035/2.1=37...(14) H PHE 70 - QG2 VAL 18 far 0 68 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (4.96, 0.67, 21.30 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.3-2.5 3.2=100 HA VAL 95 + QG2 VAL 18 OK 98 100 100 98 2.5-3.7 3.2/6907=52...(19) HA ASN 52 - QG2 VAL 18 far 0 76 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1389 from cnoeabs.peaks (1.64, 0.67, 21.30 ppm; 3.06 A): 1 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 HG3 GLN 19 - QG2 VAL 18 far 0 97 0 - 5.4-7.4 HG12 ILE 40 - QG2 VAL 18 far 0 100 0 - 8.1-9.0 HB2 MET 50 - QG2 VAL 18 far 0 95 0 - 9.3-10.3 HG12 ILE 27 - QG2 VAL 18 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (0.87, 0.67, 21.30 ppm; 2.74 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 30 + QG2 VAL 18 OK 27 60 100 45 2.8-3.9 1380/2.1=10, 4689/4690=8...(11) QG2 VAL 30 - QG2 VAL 18 far 0 76 0 - 4.4-5.3 QG2 ILE 80 - QG2 VAL 18 far 0 68 0 - 4.6-5.9 QD1 ILE 51 - QG2 VAL 18 far 0 100 0 - 5.0-6.3 QG2 ILE 37 - QG2 VAL 18 far 0 81 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (0.67, 0.67, 21.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + QG2 VAL 18 OK 100 100 - 100 Peak 1393 from cnoeabs.peaks (4.76, 4.76, 53.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 19 + HA GLN 19 OK 100 100 - 100 Peak 1394 from cnoeabs.peaks (2.11, 4.76, 53.70 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HA GLN 19 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLU 65 + HA GLN 19 OK 73 73 100 100 3.1-4.8 1.8/6689=90, 3.9/6005=88...(17) Violated in 0 structures by 0.00 A. Peak 1395 from cnoeabs.peaks (1.76, 4.76, 53.70 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HA GLN 19 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (1.97, 4.76, 53.70 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 19 + HA GLN 19 OK 100 100 100 100 2.1-4.2 4.1=100 HB2 GLU 65 + HA GLN 19 OK 100 100 100 100 2.2-5.1 3.0/6005=99, 3.0/6689=88...(15) HB VAL 25 - HA GLN 19 far 0 87 0 - 7.8-8.4 HB VAL 95 - HA GLN 19 far 0 60 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (1.65, 4.76, 53.70 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HA GLN 19 OK 100 100 100 100 2.3-4.2 4.1=100 HB VAL 18 + HA GLN 19 OK 96 97 100 99 4.3-4.7 ~43=52, ~4061=48, ~44=48...(9) Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (8.72, 2.11, 33.99 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 19 + HB2 GLN 19 OK 100 100 100 100 3.2-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1401 from cnoeabs.peaks (4.76, 2.11, 33.99 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 19 + HB2 GLN 19 OK 100 100 100 100 2.2-2.9 2.9=100 HA TYR 54 - HB2 GLN 19 far 0 95 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1402 from cnoeabs.peaks (2.11, 2.11, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 Peak 1403 from cnoeabs.peaks (1.76, 2.11, 33.99 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HB2 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.97, 2.11, 33.99 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 19 + HB2 GLN 19 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 65 + HB2 GLN 19 OK 54 100 55 98 2.5-6.7 3.0/7176=39, 3.0/4739=29...(28) HB VAL 95 - HB2 GLN 19 far 0 60 0 - 8.4-9.9 HB VAL 25 - HB2 GLN 19 far 0 87 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (1.65, 2.11, 33.99 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HB2 GLN 19 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 18 - HB2 GLN 19 far 0 97 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (7.95, 2.11, 33.99 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HB2 GLN 19 OK 100 100 100 100 1.9-5.2 4.6=100 H ASP 84 - HB2 GLN 19 far 0 100 0 - 10.0-12.9 Violated in 4 structures by 0.03 A. Peak 1407 from cnoeabs.peaks (7.01, 2.11, 33.99 ppm; 4.80 A): 3 out of 4 assignments used, quality = 1.00: * HE22 GLN 19 + HB2 GLN 19 OK 100 100 100 100 1.9-4.4 4.6=100 QE PHE 17 + HB2 GLN 19 OK 99 100 100 100 3.8-5.8 4784=52, ~4790=45...(21) HZ PHE 17 + HB2 GLN 19 OK 70 71 100 98 2.8-6.1 4790/3.0=56, 2.2/4784=40...(15) HD22 ASN 91 - HB2 GLN 19 far 0 76 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 1408 from cnoeabs.peaks (8.72, 1.76, 33.99 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.6-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1409 from cnoeabs.peaks (4.76, 1.76, 33.99 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.6-3.0 2.9=100 HA TYR 54 - HB3 GLN 19 far 0 95 0 - 9.4-12.0 HA PHE 97 - HB3 GLN 19 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1410 from cnoeabs.peaks (2.11, 1.76, 33.99 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HB3 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 65 - HB3 GLN 19 far 7 73 10 - 2.7-6.7 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.76, 1.76, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HB3 GLN 19 OK 100 100 - 100 Peak 1412 from cnoeabs.peaks (1.97, 1.76, 33.99 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 65 + HB3 GLN 19 OK 34 100 35 98 2.7-7.4 ~7176=29, 1404/1.8=27...(27) HB VAL 95 - HB3 GLN 19 far 0 60 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (1.65, 1.76, 33.99 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.2-2.8 3.0=100 HB VAL 18 - HB3 GLN 19 far 0 97 0 - 5.7-6.4 QB ALA 79 - HB3 GLN 19 far 0 81 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (7.95, 1.76, 33.99 ppm; 5.60 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HB3 GLN 19 OK 100 100 100 100 3.4-4.7 4.6=100 H ASP 84 - HB3 GLN 19 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (7.01, 1.76, 33.99 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: * HE22 GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.8-5.1 4.6=100 QE PHE 17 + HB3 GLN 19 OK 99 100 100 99 2.8-5.9 ~4790=46, 4784/1.8=43...(16) HZ PHE 17 + HB3 GLN 19 OK 61 71 90 96 2.4-6.7 4790/3.0=57, 4787/1.8=34...(10) HD22 ASN 91 - HB3 GLN 19 far 0 76 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (8.72, 1.97, 35.05 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 19 + HG2 GLN 19 OK 99 100 100 99 2.7-5.0 5.2=99 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (4.76, 1.97, 35.05 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-4.2 4.1=100 HA TYR 54 - HG2 GLN 19 far 0 95 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 1418 from cnoeabs.peaks (2.11, 1.97, 35.05 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 65 + HG2 GLN 19 OK 42 73 60 96 1.9-6.5 1.8/3002=35, 3.9/4738=29...(19) Violated in 0 structures by 0.00 A. Peak 1419 from cnoeabs.peaks (1.76, 1.97, 35.05 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (1.97, 1.97, 35.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 19 + HG2 GLN 19 OK 100 100 - 100 Peak 1421 from cnoeabs.peaks (1.65, 1.97, 35.05 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HG2 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 18 - HG2 GLN 19 far 0 97 0 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (7.95, 1.97, 35.05 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.8-3.8 3.5=100 H ASP 84 - HG2 GLN 19 far 0 100 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (7.01, 1.97, 35.05 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: * HE22 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 QE PHE 17 + HG2 GLN 19 OK 99 100 100 99 3.1-5.7 4785=47, ~4790=46...(19) HZ PHE 17 + HG2 GLN 19 OK 69 71 100 97 2.4-5.8 4790/1.8=56, 2.2/4785=34...(15) HD22 ASN 91 - HG2 GLN 19 far 0 76 0 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (8.72, 1.65, 35.05 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.9-4.6 640/3.0=84, 639/3.0=75...(8) Violated in 5 structures by 0.02 A. Peak 1425 from cnoeabs.peaks (4.76, 1.65, 35.05 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.3-4.2 4.1=100 HA TYR 54 - HG3 GLN 19 far 0 95 0 - 7.9-12.1 HA PHE 97 - HG3 GLN 19 far 0 98 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1426 from cnoeabs.peaks (2.11, 1.65, 35.05 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 65 + HG3 GLN 19 OK 39 73 55 97 2.7-6.4 6018=35, ~7176=34...(18) Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (1.76, 1.65, 35.05 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1428 from cnoeabs.peaks (1.97, 1.65, 35.05 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 19 + HG3 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 65 - HG3 GLN 19 far 15 100 15 - 1.9-7.1 HB VAL 95 - HG3 GLN 19 far 0 60 0 - 7.7-10.1 HB VAL 25 - HG3 GLN 19 far 0 87 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (1.65, 1.65, 35.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 19 + HG3 GLN 19 OK 100 100 - 100 Peak 1430 from cnoeabs.peaks (7.95, 1.65, 35.05 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (7.01, 1.65, 35.05 ppm; 4.39 A): 3 out of 4 assignments used, quality = 1.00: * HE22 GLN 19 + HG3 GLN 19 OK 100 100 100 100 3.3-4.1 3.5=100 QE PHE 17 + HG3 GLN 19 OK 99 100 100 99 2.3-4.9 2.2/4790=59, 2.2/4744=53...(17) HZ PHE 17 + HG3 GLN 19 OK 69 71 100 98 2.6-4.8 4790=61, 3.8/4744=42...(14) HD22 ASN 91 - HG3 GLN 19 far 0 76 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (8.21, 3.74, 45.08 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 20 + HA2 GLY 20 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 87 - HA2 GLY 20 far 0 83 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (3.74, 3.74, 45.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 20 + HA2 GLY 20 OK 100 100 - 100 Peak 1434 from cnoeabs.peaks (4.53, 3.74, 45.08 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 20 + HA2 GLY 20 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1435 from cnoeabs.peaks (8.21, 4.53, 45.08 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 20 + HA3 GLY 20 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 87 - HA3 GLY 20 far 0 83 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 1436 from cnoeabs.peaks (3.74, 4.53, 45.08 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 20 + HA3 GLY 20 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 64 - HA3 GLY 20 far 5 99 5 - 4.1-7.3 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (4.53, 4.53, 45.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 20 + HA3 GLY 20 OK 100 100 - 100 Peak 1438 from cnoeabs.peaks (8.47, 3.69, 55.38 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 21 + HA LEU 21 OK 100 100 100 100 2.7-2.9 2.9=100 H ILE 93 - HA LEU 21 far 0 96 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (3.69, 3.69, 55.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + HA LEU 21 OK 100 100 - 100 Peak 1440 from cnoeabs.peaks (1.16, 3.69, 55.38 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 21 + HA LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 21 + HA LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1441 from cnoeabs.peaks (1.15, 3.69, 55.38 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + HA LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 21 + HA LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (1.10, 3.69, 55.38 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 21 + HA LEU 21 OK 100 100 100 100 2.9-3.4 2.1/1443=71, 652/2.9=57...(20) QG2 VAL 95 - HA LEU 21 far 0 100 0 - 6.4-7.3 Violated in 7 structures by 0.02 A. Peak 1443 from cnoeabs.peaks (-0.19, 3.69, 55.38 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + HA LEU 21 OK 100 100 100 100 2.0-2.5 1467=97, 2.1/1442=56...(25) Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (0.28, 3.69, 55.38 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 21 + HA LEU 21 OK 100 100 100 100 3.9-4.0 4.0=100 QG2 VAL 68 - HA LEU 21 far 0 93 0 - 7.4-8.0 QD1 ILE 16 - HA LEU 21 far 0 71 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1445 from cnoeabs.peaks (8.47, 1.16, 42.22 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.6-3.6 4.0=93, 652/3.0=73...(16) H LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.7-3.6 4.0=93, 652/3.0=73...(16) H ILE 93 - HB3 LEU 21 far 0 95 0 - 8.9-9.9 H ILE 93 - HB2 LEU 21 far 0 96 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (3.69, 1.16, 42.22 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.16, 1.16, 42.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 Peak 1448 from cnoeabs.peaks (1.15, 1.16, 42.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 Reference assignment not found: HB3 LEU 21 - HB2 LEU 21 Peak 1449 from cnoeabs.peaks (1.10, 1.16, 42.22 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 95 - HB3 LEU 21 far 0 100 0 - 7.3-8.1 QG2 VAL 95 - HB2 LEU 21 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (-0.19, 1.16, 42.22 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (0.28, 1.16, 42.22 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.1-2.6 3.1=100 QG2 VAL 68 - HB3 LEU 21 far 0 93 0 - 6.4-7.5 QG2 VAL 68 - HB2 LEU 21 far 0 93 0 - 6.6-7.6 QD1 ILE 16 - HB3 LEU 21 far 0 71 0 - 8.0-9.7 QD1 ILE 16 - HB2 LEU 21 far 0 71 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (8.47, 1.15, 42.22 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.7-3.6 4.0=92, 652/3.0=72...(16) H LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.6-3.6 4.0=92, 652/3.0=72...(16) H ILE 93 - HB3 LEU 21 far 0 96 0 - 8.9-9.9 H ILE 93 - HB2 LEU 21 far 0 95 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1453 from cnoeabs.peaks (3.69, 1.15, 42.22 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.16, 1.15, 42.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 Reference assignment not found: HB2 LEU 21 - HB3 LEU 21 Peak 1455 from cnoeabs.peaks (1.15, 1.15, 42.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 Peak 1456 from cnoeabs.peaks (1.10, 1.15, 42.22 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 95 - HB3 LEU 21 far 0 100 0 - 7.3-8.1 QG2 VAL 95 - HB2 LEU 21 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (-0.19, 1.15, 42.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (0.28, 1.15, 42.22 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.1-2.6 3.1=100 QD1 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.1-2.5 3.1=100 QG2 VAL 68 - HB3 LEU 21 far 0 93 0 - 6.4-7.5 QG2 VAL 68 - HB2 LEU 21 far 0 93 0 - 6.6-7.6 QD1 ILE 16 - HB3 LEU 21 far 0 71 0 - 8.0-9.7 QD1 ILE 16 - HB2 LEU 21 far 0 71 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (8.47, 1.10, 26.05 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 21 + HG LEU 21 OK 100 100 100 100 1.9-2.1 652=100, 1473/2.1=73...(19) H ILE 93 - HG LEU 21 far 0 96 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (3.69, 1.10, 26.05 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + HG LEU 21 OK 100 100 100 100 2.9-3.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 1461 from cnoeabs.peaks (1.16, 1.10, 26.05 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 27 - HG LEU 21 far 0 100 0 - 9.1-12.4 QG2 THR 15 - HG LEU 21 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1462 from cnoeabs.peaks (1.15, 1.10, 26.05 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 27 - HG LEU 21 far 0 99 0 - 9.1-12.4 QG2 THR 15 - HG LEU 21 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (1.10, 1.10, 26.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 21 + HG LEU 21 OK 100 100 - 100 Peak 1464 from cnoeabs.peaks (-0.19, 1.10, 26.05 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (0.28, 1.10, 26.05 ppm; 2.85 A): 1 out of 3 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 68 - HG LEU 21 far 0 93 0 - 5.9-6.5 QD1 ILE 16 - HG LEU 21 far 0 71 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (8.47, -0.19, 21.31 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.6-3.5 653=100, 652/2.1=89...(21) H ILE 93 - QD2 LEU 21 far 0 96 0 - 5.8-7.1 H PHE 83 - QD2 LEU 21 far 0 97 0 - 8.1-9.8 H TRP 82 - QD2 LEU 21 far 0 71 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (3.69, -0.19, 21.31 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.0-2.5 1443=100, 1442/2.1=57...(25) Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.16, -0.19, 21.31 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.1-3.2 3.1=100 HG13 ILE 27 - QD2 LEU 21 far 0 100 0 - 7.6-10.3 QG2 THR 15 - QD2 LEU 21 far 0 100 0 - 7.6-8.5 HG13 ILE 37 - QD2 LEU 21 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1469 from cnoeabs.peaks (1.15, -0.19, 21.31 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.2-3.2 3.1=91, 2.9/1443=48...(18) * HB3 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.1-3.2 3.1=91, 2.9/1443=48...(19) HG13 ILE 27 - QD2 LEU 21 far 0 99 0 - 7.6-10.3 QG2 THR 15 - QD2 LEU 21 far 0 100 0 - 7.6-8.5 HG13 ILE 37 - QD2 LEU 21 far 0 73 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (1.10, -0.19, 21.31 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 95 + QD2 LEU 21 OK 72 100 80 90 3.9-4.9 6906/6850=35...(15) Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (-0.19, -0.19, 21.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + QD2 LEU 21 OK 100 100 - 100 Peak 1472 from cnoeabs.peaks (0.28, -0.19, 21.31 ppm; 2.94 A): 2 out of 3 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 68 + QD2 LEU 21 OK 52 93 85 65 3.9-4.7 5107/5108=15...(16) QD1 ILE 16 - QD2 LEU 21 far 0 71 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (8.47, 0.28, 26.05 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.2-3.6 654=88, 652/2.1=79...(23) H ILE 93 - QD1 LEU 21 far 0 96 0 - 8.4-9.0 H PHE 83 - QD1 LEU 21 far 0 97 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (3.69, 0.28, 26.05 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.9-4.0 4.0=91, 1443/2.1=87...(23) Violated in 20 structures by 0.08 A. Peak 1475 from cnoeabs.peaks (1.16, 0.28, 26.05 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + QD1 LEU 21 OK 98 100 100 98 2.1-2.5 3.1=74, 2.9/1474=30...(18) HB3 LEU 21 + QD1 LEU 21 OK 98 100 100 98 2.1-2.6 3.1=74, 2.9/1474=30...(19) HG13 ILE 27 - QD1 LEU 21 far 0 100 0 - 5.6-8.4 QG2 THR 15 - QD1 LEU 21 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1476 from cnoeabs.peaks (1.15, 0.28, 26.05 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 21 + QD1 LEU 21 OK 97 100 100 97 2.1-2.5 3.1=68, 2.9/1474=28...(18) * HB3 LEU 21 + QD1 LEU 21 OK 97 100 100 97 2.1-2.6 3.1=68, 2.9/1474=28...(19) HG13 ILE 27 - QD1 LEU 21 far 0 99 0 - 5.6-8.4 QG2 THR 15 - QD1 LEU 21 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1477 from cnoeabs.peaks (1.10, 0.28, 26.05 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 95 - QD1 LEU 21 far 0 100 0 - 5.3-6.2 QG2 THR 99 - QD1 LEU 21 far 0 78 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (-0.19, 0.28, 26.05 ppm; 2.90 A): 1 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 ILE 80 - QD1 LEU 21 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (0.28, 0.28, 26.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 21 + QD1 LEU 21 OK 100 100 - 100 Peak 1480 from cnoeabs.peaks (8.00, 3.77, 43.68 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 22 + HA2 GLY 22 OK 100 100 100 100 2.4-2.7 3.0=100 H LYS 63 - HA2 GLY 22 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (3.77, 3.77, 43.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 22 + HA2 GLY 22 OK 100 100 - 100 Peak 1482 from cnoeabs.peaks (4.11, 3.77, 43.68 ppm; 2.79 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 22 + HA2 GLY 22 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 23 - HA2 GLY 22 far 0 99 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (8.00, 4.11, 43.68 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 22 + HA3 GLY 22 OK 100 100 100 100 2.9-3.0 3.0=100 H LYS 63 - HA3 GLY 22 far 0 100 0 - 8.1-8.5 H VAL 30 - HA3 GLY 22 far 0 71 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (3.77, 4.11, 43.68 ppm; 2.74 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 22 + HA3 GLY 22 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 89 - HA3 GLY 22 far 0 71 0 - 7.5-9.0 HD2 PRO 92 - HA3 GLY 22 far 0 87 0 - 7.8-11.0 HA VAL 30 - HA3 GLY 22 far 0 60 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (4.11, 4.11, 43.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 22 + HA3 GLY 22 OK 100 100 - 100 Peak 1486 from cnoeabs.peaks (8.11, 4.11, 56.91 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 23 + HA GLU 23 OK 100 100 100 100 2.7-2.8 3.0=100 H ILE 39 - HA GLN 36 far 0 55 0 - 7.8-8.1 H ALA 79 - HA GLN 36 far 0 54 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (4.11, 4.11, 56.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 23 + HA GLU 23 OK 100 100 - 100 HA GLN 36 + HA GLN 36 OK 47 47 - 100 Peak 1488 from cnoeabs.peaks (2.00, 4.11, 56.91 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 23 + HA GLU 23 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 36 + HA GLN 36 OK 51 51 100 100 2.3-2.5 3.0=100 HB VAL 25 - HA GLU 23 far 0 96 0 - 5.2-5.6 HB2 GLU 65 - HA GLU 23 far 0 63 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (2.06, 4.11, 56.91 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 23 + HA GLU 23 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 35 - HA GLN 36 far 0 51 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (2.34, 4.11, 56.91 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 23 + HA GLU 23 OK 100 100 100 100 2.3-3.7 3.8=91, 1.8/1491=71...(16) Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (2.25, 4.11, 56.91 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: * HG3 GLU 23 + HA GLU 23 OK 99 100 100 99 3.3-3.9 3.8=99 Violated in 5 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (8.11, 2.00, 30.22 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 23 + HB2 GLU 23 OK 100 100 100 100 3.6-3.6 660=100, 661/1.8=85...(12) H VAL 68 - HB3 MET 50 far 0 29 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (4.11, 2.00, 30.22 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 23 + HB2 GLU 23 OK 100 100 100 100 2.4-2.6 3.0=100 HA3 GLY 22 - HB2 GLU 23 far 0 99 0 - 6.2-6.3 HB THR 67 - HB3 MET 50 far 0 53 0 - 7.1-8.3 HB THR 15 - HB3 MET 50 far 0 49 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (2.00, 2.00, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 23 + HB2 GLU 23 OK 100 100 - 100 HB3 MET 50 + HB3 MET 50 OK 39 39 - 100 Peak 1495 from cnoeabs.peaks (2.06, 2.00, 30.22 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 23 + HB2 GLU 23 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 50 - HB3 MET 50 poor 9 31 30 - 1.9-4.1 Violated in 0 structures by 0.00 A. Peak 1496 from cnoeabs.peaks (2.34, 2.00, 30.22 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 23 + HB2 GLU 23 OK 100 100 100 100 2.6-2.7 3.0=100 HG2 GLN 48 - HB3 MET 50 far 0 58 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1497 from cnoeabs.peaks (2.25, 2.00, 30.22 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 23 + HB2 GLU 23 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 50 + HB3 MET 50 OK 41 41 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (8.11, 2.06, 30.22 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + HB3 GLU 23 OK 100 100 100 100 2.4-2.8 661=100, 660/1.8=87...(12) Violated in 0 structures by 0.00 A. Peak 1499 from cnoeabs.peaks (4.11, 2.06, 30.22 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 23 + HB3 GLU 23 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 22 - HB3 GLU 23 far 0 99 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (2.00, 2.06, 30.22 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 23 + HB3 GLU 23 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 25 - HB3 GLU 23 far 0 96 0 - 7.0-7.5 HB2 GLU 65 - HB3 GLU 23 far 0 63 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (2.06, 2.06, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 23 + HB3 GLU 23 OK 100 100 - 100 Peak 1502 from cnoeabs.peaks (2.34, 2.06, 30.22 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 23 + HB3 GLU 23 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (2.25, 2.06, 30.22 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 23 + HB3 GLU 23 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (8.11, 2.34, 35.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + HG2 GLU 23 OK 100 100 100 100 2.3-3.3 662=100, 663/1.8=83...(11) Violated in 0 structures by 0.00 A. Peak 1505 from cnoeabs.peaks (4.11, 2.34, 35.84 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 23 + HG2 GLU 23 OK 100 100 100 100 2.3-3.7 1490=95, 1491/1.8=69...(16) HA3 GLY 22 + HG2 GLU 23 OK 74 99 80 93 4.6-6.0 4077/662=53, 1511/1.8=31...(9) Violated in 0 structures by 0.00 A. Peak 1506 from cnoeabs.peaks (2.00, 2.34, 35.84 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 23 + HG2 GLU 23 OK 100 100 100 100 2.6-2.7 3.0=100 HB VAL 25 - HG2 GLU 23 far 0 96 0 - 6.3-7.5 HB2 GLU 65 - HG2 GLU 23 far 0 63 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (2.06, 2.34, 35.84 ppm; 2.95 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 23 + HG2 GLU 23 OK 100 100 100 100 2.9-3.0 3.0=94, 1513/1.8=66...(11) Violated in 20 structures by 0.03 A. Peak 1508 from cnoeabs.peaks (2.34, 2.34, 35.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 23 + HG2 GLU 23 OK 100 100 - 100 HG3 GLU 58 + HG3 GLU 58 OK 30 30 - 100 Peak 1509 from cnoeabs.peaks (2.25, 2.34, 35.84 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 23 + HG2 GLU 23 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 58 + HG3 GLU 58 OK 37 37 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (8.11, 2.25, 35.84 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + HG3 GLU 23 OK 100 100 100 100 2.1-2.6 663=100, 662/1.8=81...(11) Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (4.11, 2.25, 35.84 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 23 + HG3 GLU 23 OK 100 100 100 100 3.3-3.9 1491=90, 1490/1.8=73...(15) HA3 GLY 22 + HG3 GLU 23 OK 75 99 80 94 4.8-5.6 4077/663=55, 1505/1.8=32...(9) Violated in 5 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (2.00, 2.25, 35.84 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 23 + HG3 GLU 23 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 25 - HG3 GLU 23 far 0 96 0 - 6.9-7.8 HB2 GLU 65 - HG3 GLU 23 far 0 63 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (2.06, 2.25, 35.84 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 23 + HG3 GLU 23 OK 100 100 100 100 2.3-2.3 3.0=96, 1507/1.8=68...(11) Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (2.34, 2.25, 35.84 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 23 + HG3 GLU 23 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 58 + HG2 GLU 58 OK 41 41 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1515 from cnoeabs.peaks (2.25, 2.25, 35.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 23 + HG3 GLU 23 OK 100 100 - 100 HG2 GLU 58 + HG2 GLU 58 OK 52 52 - 100 Peak 1516 from cnoeabs.peaks (8.39, 4.95, 52.06 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HA ASN 24 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (4.95, 4.95, 52.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 24 + HA ASN 24 OK 100 100 - 100 Peak 1518 from cnoeabs.peaks (2.91, 4.95, 52.06 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 24 + HA ASN 24 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (2.72, 4.95, 52.06 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 24 + HA ASN 24 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (7.63, 4.95, 52.06 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.94: * HD22 ASN 24 + HA ASN 24 OK 94 100 100 94 3.3-4.1 4.4=84, ~667=26, ~666=26...(5) H TYR 54 - HA ASN 24 far 0 96 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (8.39, 2.91, 38.34 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HB2 ASN 24 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (4.95, 2.91, 38.34 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 24 + HB2 ASN 24 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1524 from cnoeabs.peaks (2.91, 2.91, 38.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 24 + HB2 ASN 24 OK 100 100 - 100 Peak 1525 from cnoeabs.peaks (2.72, 2.91, 38.34 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 24 + HB2 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (7.00, 2.91, 38.34 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 24 + HB2 ASN 24 OK 100 100 100 100 3.4-3.6 3.5=100 HZ PHE 88 - HB2 ASN 24 far 0 92 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (7.63, 2.91, 38.34 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + HB2 ASN 24 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1528 from cnoeabs.peaks (8.39, 2.72, 38.34 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.4-3.6 667=100, 666/1.8=80...(7) H ASN 14 + HB3 ASN 13 OK 96 98 100 97 3.1-4.6 10/3.0=74, 12=66...(7) Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (4.95, 2.72, 38.34 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (2.91, 2.72, 38.34 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 24 + HB3 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 97 - HB3 ASN 13 far 0 62 0 - 4.4-6.2 HB3 ASN 91 - HB3 ASN 24 far 0 100 0 - 8.7-11.4 HB2 ASN 91 - HB3 ASN 24 far 0 100 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (2.72, 2.72, 38.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 24 + HB3 ASN 24 OK 100 100 - 100 HB3 ASN 13 + HB3 ASN 13 OK 96 96 - 100 Peak 1532 from cnoeabs.peaks (7.00, 2.72, 38.34 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.2-3.8 3.5=100 HD21 ASN 13 + HB3 ASN 13 OK 69 69 100 100 2.5-4.1 3.5=100 HZ PHE 88 - HB3 ASN 24 far 0 92 0 - 7.2-9.8 QE PHE 70 - HB3 ASN 13 far 0 62 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 1533 from cnoeabs.peaks (7.63, 2.72, 38.34 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.9-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (6.84, 4.15, 61.58 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HA VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (4.15, 4.15, 61.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HA VAL 25 OK 100 100 - 100 Peak 1536 from cnoeabs.peaks (1.99, 4.15, 61.58 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 25 + HA VAL 25 OK 100 100 100 100 2.4-2.6 3.0=99, 672/3.0=50...(17) HB2 GLU 23 - HA VAL 25 far 0 96 0 - 7.9-8.2 HB3 GLU 28 - HA VAL 25 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (0.79, 4.15, 61.58 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 25 + HA VAL 25 OK 100 100 100 100 3.2-3.2 3.2=94, 2.1/1536=66...(17) QG2 VAL 25 + HA VAL 25 OK 68 68 100 100 2.1-2.4 3.2=94, 2.1/1536=66...(16) QD1 LEU 53 - HA VAL 25 poor 15 76 20 - 4.5-5.4 QD1 ILE 93 - HA VAL 25 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (0.82, 4.15, 61.58 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.99: * QG2 VAL 25 + HA VAL 25 OK 98 100 100 98 2.1-2.4 3.2=69, 2.1/1536=55...(15) QG1 VAL 25 + HA VAL 25 OK 66 68 100 98 3.2-3.2 3.2=69, 2.1/1536=55...(17) QG2 VAL 30 - HA VAL 25 far 9 60 15 - 4.2-5.1 QD2 LEU 62 - HA VAL 25 far 0 83 0 - 6.4-6.9 QG1 VAL 30 - HA VAL 25 far 0 76 0 - 6.7-7.7 QD1 ILE 93 - HA VAL 25 far 0 57 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (6.84, 1.99, 32.18 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 25 + HB VAL 25 OK 100 100 100 100 2.4-2.9 672=100, 1544/2.1=72...(13) HZ PHE 70 - HB2 LYS 77 far 0 67 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (4.15, 1.99, 32.18 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 25 + HB VAL 25 OK 100 100 100 100 2.4-2.6 3.0=100 HA ALA 78 + HB2 LYS 77 OK 60 84 75 96 4.1-5.0 3.0/351=45, 6437=26...(18) Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 25 + HB VAL 25 OK 100 100 - 100 HB2 LYS 77 + HB2 LYS 77 OK 75 75 - 100 Peak 1542 from cnoeabs.peaks (0.79, 1.99, 32.18 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 + HB VAL 25 OK 68 68 100 100 2.1-2.1 2.1=100 QD1 LEU 53 - HB VAL 25 far 0 76 0 - 4.5-5.6 QD1 ILE 93 - HB VAL 25 far 0 100 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (0.82, 1.99, 32.18 ppm; 2.71 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 25 + HB VAL 25 OK 68 68 100 100 2.1-2.1 2.1=100 QG2 VAL 30 + HB VAL 25 OK 30 60 90 56 4.0-4.7 5065/80=11, 5045=10...(17) QG2 ILE 16 - HB2 LYS 77 far 0 79 0 - 4.8-5.6 QG2 ILE 80 - HB2 LYS 77 far 0 53 0 - 5.4-7.0 QD2 LEU 62 - HB VAL 25 far 0 83 0 - 5.6-6.4 QG1 VAL 30 - HB VAL 25 far 0 76 0 - 6.0-6.9 QD1 ILE 93 - HB VAL 25 far 0 57 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 1544 from cnoeabs.peaks (6.84, 0.79, 21.07 ppm; 2.99 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 25 + QG1 VAL 25 OK 99 100 100 99 1.9-2.3 672/2.1=64, 673=61...(17) QE TYR 54 - QG1 VAL 25 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 1545 from cnoeabs.peaks (4.15, 0.79, 21.07 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + QG1 VAL 25 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (1.99, 0.79, 21.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 23 - QG1 VAL 25 far 0 96 0 - 5.6-6.2 HB2 GLU 65 - QG1 VAL 25 far 0 90 0 - 5.9-6.8 HG2 GLN 19 - QG1 VAL 25 far 0 87 0 - 7.3-9.6 HB3 GLU 28 - QG1 VAL 25 far 0 92 0 - 8.9-9.8 HG2 PRO 49 - QG1 VAL 25 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1547 from cnoeabs.peaks (0.79, 0.79, 21.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 25 + QG1 VAL 25 OK 100 100 - 100 Peak 1548 from cnoeabs.peaks (0.82, 0.79, 21.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: QG1 VAL 25 + QG1 VAL 25 OK 68 68 - 100 Reference assignment not found: QG2 VAL 25 - QG1 VAL 25 Peak 1549 from cnoeabs.peaks (6.84, 0.82, 22.47 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 25 + QG2 VAL 25 OK 100 100 100 100 3.7-3.8 672/2.1=82, 1544/2.1=80...(15) HZ PHE 70 - QG1 VAL 30 far 5 47 10 - 4.9-5.8 QE TYR 54 - QG1 VAL 30 far 0 62 0 - 7.2-8.5 H VAL 25 - QG1 VAL 30 far 0 64 0 - 7.9-8.5 QE TYR 54 - QG2 VAL 25 far 0 99 0 - 8.5-9.8 HZ PHE 70 - QG2 VAL 25 far 0 85 0 - 9.6-10.4 Violated in 20 structures by 0.24 A. Peak 1550 from cnoeabs.peaks (4.15, 0.82, 22.47 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 25 + QG2 VAL 25 OK 100 100 100 100 2.1-2.4 3.2=100 HA VAL 25 - QG1 VAL 30 far 0 64 0 - 6.7-7.7 HA3 GLY 90 - QG2 VAL 25 far 0 97 0 - 8.3-10.3 HB THR 15 - QG1 VAL 30 far 0 47 0 - 9.2-9.9 HA GLN 36 - QG1 VAL 30 far 0 44 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (1.99, 0.82, 22.47 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 25 + QG2 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 49 - QG1 VAL 30 far 0 59 0 - 5.8-6.7 HB VAL 25 - QG1 VAL 30 far 0 64 0 - 6.0-6.9 HB2 GLU 65 - QG2 VAL 25 far 0 90 0 - 7.4-8.4 HB3 GLU 28 - QG2 VAL 25 far 0 92 0 - 7.5-7.9 HB2 GLU 65 - QG1 VAL 30 far 0 52 0 - 7.5-9.0 HB3 GLU 28 - QG1 VAL 30 far 0 53 0 - 7.7-7.9 HG2 PRO 49 - QG2 VAL 25 far 0 97 0 - 7.8-9.5 HG2 GLN 19 - QG1 VAL 30 far 0 49 0 - 7.8-10.3 HB2 GLU 23 - QG2 VAL 25 far 0 96 0 - 7.9-8.1 HG2 GLN 19 - QG2 VAL 25 far 0 87 0 - 8.3-10.3 HB3 GLN 36 - QG1 VAL 30 far 0 43 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (0.79, 0.82, 22.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: QG2 VAL 25 + QG2 VAL 25 OK 68 68 - 100 Reference assignment not found: QG1 VAL 25 - QG2 VAL 25 Peak 1553 from cnoeabs.peaks (0.82, 0.82, 22.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 25 + QG2 VAL 25 OK 100 100 - 100 QG1 VAL 30 + QG1 VAL 30 OK 41 41 - 100 Peak 1554 from cnoeabs.peaks (7.30, 4.72, 58.37 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + HA THR 26 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (4.72, 4.72, 58.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 26 + HA THR 26 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (4.68, 4.72, 58.37 ppm; 2.41 A): 1 out of 2 assignments used, quality = 0.94: * HB THR 26 + HA THR 26 OK 94 100 100 94 2.6-2.6 1559=74, 2.1/1563=44...(10) HA LEU 53 - HA THR 26 far 0 89 0 - 6.1-7.2 Violated in 20 structures by 0.22 A. Peak 1557 from cnoeabs.peaks (1.26, 4.72, 58.37 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 26 + HA THR 26 OK 100 100 100 100 2.2-2.3 1563=100, 2.1/1556=78...(13) Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (7.30, 4.68, 72.73 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + HB THR 26 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (4.72, 4.68, 72.73 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 26 + HB THR 26 OK 100 100 100 100 2.6-2.6 1556=100, 1563/2.1=54...(10) HA LEU 53 - HB THR 26 far 0 89 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (4.68, 4.68, 72.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 26 + HB THR 26 OK 100 100 - 100 Peak 1561 from cnoeabs.peaks (1.26, 4.68, 72.73 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 26 + HB THR 26 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (7.30, 1.26, 21.58 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + QG2 THR 26 OK 100 100 100 100 3.2-3.4 678=100, 3.0/1563=69...(14) Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (4.72, 1.26, 21.58 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 26 + QG2 THR 26 OK 99 100 100 99 2.2-2.3 1557=76, 1556/2.1=68...(13) HA LEU 53 - QG2 THR 26 far 0 89 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (4.68, 1.26, 21.58 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 26 + QG2 THR 26 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 53 - QG2 THR 26 far 0 89 0 - 7.2-8.1 HA GLN 48 - QG2 THR 26 far 0 92 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1565 from cnoeabs.peaks (1.26, 1.26, 21.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 26 + QG2 THR 26 OK 100 100 - 100 Peak 1566 from cnoeabs.peaks (9.07, 3.51, 65.32 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HA ILE 27 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (3.51, 3.51, 65.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + HA ILE 27 OK 100 100 - 100 Peak 1568 from cnoeabs.peaks (1.87, 3.51, 65.32 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 27 + HA ILE 27 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1569 from cnoeabs.peaks (0.93, 3.51, 65.32 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 27 + HA ILE 27 OK 100 100 100 100 2.3-2.4 1581=88, 2.8/1602=40...(34) QD1 ILE 27 + HA ILE 27 OK 83 83 100 100 2.1-3.8 2.1/1571=51, 2.8/1581=48...(26) Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (1.66, 3.51, 65.32 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 27 + HA ILE 27 OK 100 100 100 100 2.7-3.4 1588=94, 1.8/1571=79...(24) HB VAL 18 - HA ILE 27 far 0 81 0 - 8.4-9.1 HB2 MET 50 - HA ILE 27 far 0 99 0 - 8.9-10.5 HB ILE 40 - HA ILE 27 far 0 73 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (1.16, 3.51, 65.32 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 27 + HA ILE 27 OK 100 100 100 100 2.4-3.8 1595=96, 1.8/1570=67...(25) HB3 LEU 21 - HA ILE 27 far 0 99 0 - 6.7-8.5 HB2 LEU 21 - HA ILE 27 far 0 100 0 - 7.4-8.9 QG2 THR 15 - HA ILE 27 far 0 100 0 - 8.8-9.7 Violated in 4 structures by 0.05 A. Peak 1572 from cnoeabs.peaks (0.95, 3.51, 65.32 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 27 + HA ILE 27 OK 100 100 100 100 2.1-3.8 1602=52, 2.1/1571=48...(26) QG2 ILE 27 + HA ILE 27 OK 83 83 100 100 2.3-2.4 3.2=78, 2.8/1602=38...(34) QB ALA 66 - HA ILE 27 far 5 96 5 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (9.07, 1.87, 37.41 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HB ILE 27 OK 100 100 100 100 2.6-2.7 681=100, 683/2.8=56...(18) Violated in 0 structures by 0.00 A. Peak 1574 from cnoeabs.peaks (3.51, 1.87, 37.41 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + HB ILE 27 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1575 from cnoeabs.peaks (1.87, 1.87, 37.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 27 + HB ILE 27 OK 100 100 - 100 Peak 1576 from cnoeabs.peaks (0.93, 1.87, 37.41 ppm; 2.89 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 27 + HB ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 27 + HB ILE 27 OK 81 83 100 98 2.4-3.2 3.2=72, 1602/3.0=27...(21) Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (1.66, 1.87, 37.41 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 27 + HB ILE 27 OK 100 100 100 100 2.3-2.6 2.8=100 HB2 MET 50 - HB ILE 27 far 0 99 0 - 9.1-10.4 HB ILE 40 - HB ILE 27 far 0 73 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (1.16, 1.87, 37.41 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 27 + HB ILE 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 LEU 21 - HB ILE 27 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (0.95, 1.87, 37.41 ppm; 2.80 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 27 + HB ILE 27 OK 98 100 100 98 2.4-3.2 3.2=65, 1602/3.0=31...(21) QG2 ILE 27 + HB ILE 27 OK 83 83 100 100 2.1-2.1 2.1=100 QB ALA 66 - HB ILE 27 far 0 96 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (9.07, 0.93, 16.99 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + QG2 ILE 27 OK 100 100 100 100 3.8-3.8 4.0=89, 681/2.1=86...(18) Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (3.51, 0.93, 16.99 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + QG2 ILE 27 OK 100 100 100 100 2.3-2.4 3.2=97, 1602/2.8=44...(35) Violated in 0 structures by 0.00 A. Peak 1582 from cnoeabs.peaks (1.87, 0.93, 16.99 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 27 + QG2 ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1583 from cnoeabs.peaks (0.93, 0.93, 16.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 27 + QG2 ILE 27 OK 100 100 - 100 Peak 1584 from cnoeabs.peaks (1.66, 0.93, 16.99 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 27 + QG2 ILE 27 OK 100 100 100 100 3.1-3.2 3.2=100 HB2 MET 50 - QG2 ILE 27 far 0 99 0 - 5.7-6.8 HB ILE 40 - QG2 ILE 27 far 0 73 0 - 6.4-6.8 HG12 ILE 40 - QG2 ILE 27 far 0 87 0 - 7.7-8.1 HB VAL 18 - QG2 ILE 27 far 0 81 0 - 8.2-9.1 HD3 LYS 35 - QG2 ILE 27 far 0 65 0 - 8.7-9.4 QB ALA 79 - QG2 ILE 27 far 0 97 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (1.16, 0.93, 16.99 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 27 + QG2 ILE 27 OK 100 100 100 100 2.4-2.6 3.2=100 QG2 THR 15 - QG2 ILE 27 far 0 100 0 - 7.1-7.7 HB3 LEU 21 - QG2 ILE 27 far 0 99 0 - 7.8-9.3 HB2 LEU 21 - QG2 ILE 27 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (0.95, 0.93, 16.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 27 + QG2 ILE 27 OK 83 83 - 100 Reference assignment not found: QD1 ILE 27 - QG2 ILE 27 Peak 1587 from cnoeabs.peaks (9.07, 1.66, 28.79 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HG12 ILE 27 OK 100 100 100 100 1.9-2.2 683=100, 684/1.8=78...(16) Violated in 0 structures by 0.00 A. Peak 1588 from cnoeabs.peaks (3.51, 1.66, 28.79 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.99: * HA ILE 27 + HG12 ILE 27 OK 99 100 100 99 2.7-3.4 3.8=99 HB3 PHE 83 - HD3 LYS 94 far 0 33 0 - 6.8-8.9 HB3 PHE 83 - HD2 LYS 94 far 0 33 0 - 6.9-8.6 HB2 ASN 14 - HG12 ILE 40 far 0 39 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1589 from cnoeabs.peaks (1.87, 1.66, 28.79 ppm; 3.26 A): 8 out of 24 assignments used, quality = 1.00: * HB ILE 27 + HG12 ILE 27 OK 100 100 100 100 2.3-2.6 2.8=100 HB2 LYS 63 + HD3 LYS 63 OK 53 53 100 100 2.4-4.0 3.9=57, 2902/1.8=53...(58) HB3 LYS 44 + HD2 LYS 44 OK 45 45 100 100 2.0-4.2 3.8=64, 2.9/2198=21...(51) HB2 LYS 44 + HD2 LYS 44 OK 44 44 100 100 2.1-4.0 3.8=64, 2.9/2198=21...(51) HB3 LYS 44 + HD3 LYS 44 OK 43 43 100 100 2.1-3.9 3.8=64, 2.9/2198=21...(51) HB2 LYS 44 + HD3 LYS 44 OK 42 42 100 100 2.1-4.2 3.8=64, 2.9/2198=21...(51) HB2 LYS 61 + HD2 LYS 61 OK 33 33 100 99 2.2-3.7 3.9=59, 2771/1.8=17...(65) HB2 LYS 61 + HD3 LYS 61 OK 32 33 100 99 2.0-3.7 3.9=59, 2771/1.8=17...(65) HB2 LEU 62 - HD3 LYS 61 poor 9 36 25 - 4.1-7.4 HB2 LYS 61 - HD3 LYS 63 far 2 33 5 - 4.6-9.6 HB2 LEU 62 - HD2 LYS 61 far 0 36 0 - 5.2-8.0 HB3 ARG 57 - HD3 LYS 63 far 0 33 0 - 5.7-8.0 HB ILE 37 - HG12 ILE 40 far 0 53 0 - 5.7-6.5 HB2 LEU 62 - HD3 LYS 63 far 0 36 0 - 5.8-8.5 HB2 ARG 57 - HD3 LYS 63 far 0 33 0 - 6.3-8.5 HB2 PRO 92 - HD3 LYS 94 far 0 70 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 53 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 67 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 70 0 - 7.8-10.0 HB2 LYS 63 - HD3 LYS 61 far 0 53 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 67 0 - 8.6-11.0 HB2 LEU 62 - HG12 ILE 27 far 0 68 0 - 9.8-10.8 HB3 ARG 57 - HD3 LYS 61 far 0 33 0 - 9.8-13.4 HB ILE 16 - HG12 ILE 40 far 0 55 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (0.93, 1.66, 28.79 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 27 + HG12 ILE 27 OK 100 100 100 100 3.1-3.2 3.2=89, 1597/1.8=37...(19) QD1 ILE 27 + HG12 ILE 27 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 39 - HG12 ILE 40 far 0 48 0 - 6.6-6.8 QG2 ILE 27 - HG12 ILE 40 far 0 58 0 - 7.7-8.1 QD1 ILE 27 - HG12 ILE 40 far 0 42 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (1.66, 1.66, 28.79 ppm; diagonal): 9 out of 9 assignments used, quality = 1.00: * HG12 ILE 27 + HG12 ILE 27 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 53 53 - 100 HD3 LYS 94 + HD3 LYS 94 OK 53 53 - 100 HG12 ILE 40 + HG12 ILE 40 OK 45 45 - 100 HD3 LYS 61 + HD3 LYS 61 OK 41 41 - 100 HD2 LYS 61 + HD2 LYS 61 OK 41 41 - 100 HD3 LYS 63 + HD3 LYS 63 OK 41 41 - 100 HD2 LYS 44 + HD2 LYS 44 OK 29 29 - 100 HD3 LYS 44 + HD3 LYS 44 OK 26 26 - 100 Peak 1592 from cnoeabs.peaks (1.16, 1.66, 28.79 ppm; 2.46 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 27 + HG12 ILE 27 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 37 - HG12 ILE 40 far 0 45 0 - 7.8-8.7 QG2 THR 15 - HG12 ILE 40 far 0 58 0 - 8.2-9.2 HB3 LEU 21 - HG12 ILE 27 far 0 99 0 - 8.9-10.0 HB2 LEU 21 - HG12 ILE 27 far 0 100 0 - 8.9-10.3 HB2 LEU 21 - HD3 LYS 63 far 0 63 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1593 from cnoeabs.peaks (0.95, 1.66, 28.79 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 27 + HG12 ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 27 + HG12 ILE 27 OK 81 83 100 98 3.1-3.2 3.2=72, 3.2/1570=31...(18) QB ALA 66 - HG12 ILE 27 far 0 96 0 - 5.3-6.2 QB ALA 66 - HD3 LYS 63 far 0 57 0 - 7.7-9.1 QG2 ILE 27 - HG12 ILE 40 far 0 42 0 - 7.7-8.1 QD1 ILE 27 - HG12 ILE 40 far 0 58 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (9.07, 1.16, 28.79 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HG13 ILE 27 OK 100 100 100 100 2.7-3.4 684=100, 683/1.8=84...(17) Violated in 0 structures by 0.00 A. Peak 1595 from cnoeabs.peaks (3.51, 1.16, 28.79 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + HG13 ILE 27 OK 100 100 100 100 2.4-3.8 1571=100, 1570/1.8=68...(25) Violated in 4 structures by 0.04 A. Peak 1596 from cnoeabs.peaks (1.87, 1.16, 28.79 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 27 + HG13 ILE 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 LEU 62 - HG13 ILE 27 far 0 68 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (0.93, 1.16, 28.79 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 27 + HG13 ILE 27 OK 100 100 100 100 2.4-2.6 3.2=90, 1581/1571=39...(22) QD1 ILE 27 + HG13 ILE 27 OK 83 83 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (1.66, 1.16, 28.79 ppm; 2.42 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 27 + HG13 ILE 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 50 - HG13 ILE 27 far 0 99 0 - 8.6-10.4 HB VAL 18 - HG13 ILE 27 far 0 81 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (1.16, 1.16, 28.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 27 + HG13 ILE 27 OK 100 100 - 100 Peak 1600 from cnoeabs.peaks (0.95, 1.16, 28.79 ppm; 2.87 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 27 + HG13 ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 27 + HG13 ILE 27 OK 82 83 100 99 2.4-2.6 3.2=73, 3.2/1571=34...(22) QB ALA 66 - HG13 ILE 27 far 5 96 5 - 4.3-6.6 Violated in 0 structures by 0.00 A. Peak 1601 from cnoeabs.peaks (9.07, 0.95, 12.61 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + QD1 ILE 27 OK 100 100 100 100 3.3-3.8 683/2.1=94, 684/2.1=92...(16) Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (3.51, 0.95, 12.61 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + QD1 ILE 27 OK 100 100 100 100 2.1-3.8 1571/2.1=72, 1581/2.8=68...(26) Violated in 15 structures by 0.10 A. Peak 1603 from cnoeabs.peaks (1.87, 0.95, 12.61 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 27 + QD1 ILE 27 OK 100 100 100 100 2.4-3.2 3.2=100 HB2 LEU 62 - QD1 ILE 27 far 0 68 0 - 9.0-10.6 HB2 LYS 63 - QD1 ILE 27 far 0 92 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1604 from cnoeabs.peaks (0.93, 0.95, 12.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QD1 ILE 27 + QD1 ILE 27 OK 83 83 - 100 Reference assignment not found: QG2 ILE 27 - QD1 ILE 27 Peak 1605 from cnoeabs.peaks (1.66, 0.95, 12.61 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 27 + QD1 ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 50 - QD1 ILE 27 far 0 99 0 - 6.8-7.7 HB VAL 18 - QD1 ILE 27 far 0 81 0 - 7.9-10.5 HB ILE 40 - QD1 ILE 27 far 0 73 0 - 8.6-9.4 HG12 ILE 40 - QD1 ILE 27 far 0 87 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (1.16, 0.95, 12.61 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 27 + QD1 ILE 27 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 15 - QD1 ILE 27 far 0 100 0 - 6.8-8.4 HB3 LEU 21 - QD1 ILE 27 far 0 99 0 - 7.6-9.9 HB2 LEU 21 - QD1 ILE 27 far 0 100 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (0.95, 0.95, 12.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 27 + QD1 ILE 27 OK 100 100 - 100 Peak 1608 from cnoeabs.peaks (8.80, 3.98, 60.18 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.7-2.8 2.9=100 H ASN 43 - HA GLU 28 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (3.98, 3.98, 60.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 1610 from cnoeabs.peaks (2.08, 3.98, 60.18 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 35 - HA GLU 28 far 0 65 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (1.98, 3.98, 60.18 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-2.4 3.0=100 HG2 PRO 49 + HA GLU 28 OK 56 71 95 84 3.1-4.9 7090=30, 1.8/7089=28...(11) Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (2.26, 3.98, 60.18 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.6-3.5 1627=100, 1.8/1633=69...(14) HG2 MET 50 - HA GLU 28 far 0 97 0 - 9.6-11.8 Violated in 11 structures by 0.04 A. Peak 1613 from cnoeabs.peaks (2.47, 3.98, 60.18 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.5-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (8.80, 2.08, 28.54 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.7-2.8 688=100, 1620/1.8=71...(12) Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (3.98, 2.08, 28.54 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 29 + HB2 GLU 28 OK 24 68 60 60 4.0-5.8 4.0/96=40, 5030/4996=11...(5) Violated in 0 structures by 0.00 A. Peak 1616 from cnoeabs.peaks (2.08, 2.08, 28.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 1617 from cnoeabs.peaks (1.98, 2.08, 28.54 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 49 - HB2 GLU 28 far 0 71 0 - 5.7-7.6 HB VAL 25 - HB2 GLU 28 far 0 92 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (2.26, 2.08, 28.54 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (2.47, 2.08, 28.54 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HG3 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 1620 from cnoeabs.peaks (8.80, 1.98, 28.54 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 3.6-3.6 688/1.8=89, 3.7=88...(11) Violated in 2 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (3.98, 1.98, 28.54 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 SER 29 - HB3 GLU 28 far 0 68 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 1622 from cnoeabs.peaks (2.08, 1.98, 28.54 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 74 + HG3 PRO 74 OK 42 42 100 100 1.8-1.8 1.8=100 HB3 LYS 77 - HG3 PRO 74 far 0 40 0 - 7.6-9.5 HB2 LYS 35 - HB3 GLU 28 far 0 65 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 1623 from cnoeabs.peaks (1.98, 1.98, 28.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 HG3 PRO 74 + HG3 PRO 74 OK 79 79 - 100 Peak 1624 from cnoeabs.peaks (2.26, 1.98, 28.54 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1625 from cnoeabs.peaks (2.47, 1.98, 28.54 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (8.80, 2.26, 36.84 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.0-2.3 690=100, 691/1.8=76...(12) H ASN 43 - HG2 GLU 28 far 0 99 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (3.98, 2.26, 36.84 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.6-3.5 1612=86, 1633/1.8=62...(14) HB2 SER 29 - HG2 GLU 28 far 0 68 0 - 5.7-7.9 Violated in 11 structures by 0.13 A. Peak 1628 from cnoeabs.peaks (2.08, 2.26, 36.84 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LYS 35 - HG2 GLU 28 far 0 65 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (1.98, 2.26, 36.84 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 PRO 49 - HG2 GLU 28 poor 13 71 40 47 3.7-6.7 7090/1627=19...(6) Violated in 0 structures by 0.00 A. Peak 1630 from cnoeabs.peaks (2.26, 2.26, 36.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 Peak 1631 from cnoeabs.peaks (2.47, 2.26, 36.84 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1632 from cnoeabs.peaks (8.80, 2.47, 36.84 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-2.8 691=100, 690/1.8=89...(13) H ASN 43 - HG3 GLU 28 far 0 99 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1633 from cnoeabs.peaks (3.98, 2.47, 36.84 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.5-3.8 3.7=87, 1627/1.8=80...(14) HB2 SER 29 - HG3 GLU 28 far 0 68 0 - 5.6-8.2 Violated in 9 structures by 0.08 A. Peak 1634 from cnoeabs.peaks (2.08, 2.47, 36.84 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 35 - HG3 GLU 28 far 0 65 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (1.98, 2.47, 36.84 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 PRO 49 - HG3 GLU 28 poor 16 71 50 46 3.8-7.0 7090/1633=17...(7) Violated in 0 structures by 0.00 A. Peak 1636 from cnoeabs.peaks (2.26, 2.47, 36.84 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 50 - HG3 GLU 28 far 0 97 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.47, 2.47, 36.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 1638 from cnoeabs.peaks (8.23, 4.38, 61.01 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HA SER 29 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (4.38, 4.38, 61.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 29 + HA SER 29 OK 100 100 - 100 HA THR 42 + HA THR 42 OK 91 91 - 100 Peak 1640 from cnoeabs.peaks (4.01, 4.38, 61.01 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * HB2 SER 29 + HA SER 29 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 28 - HA SER 29 far 0 68 0 - 4.8-4.9 HA LYS 44 - HA THR 42 far 0 80 0 - 6.5-7.1 HB3 SER 89 - HA SER 29 far 0 97 0 - 7.2-10.2 HA GLU 28 - HA THR 42 far 0 57 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1641 from cnoeabs.peaks (4.08, 4.38, 61.01 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 29 + HA SER 29 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 41 - HA THR 42 far 0 73 0 - 4.7-4.7 HA ILE 39 - HA THR 42 far 0 87 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (8.23, 4.01, 62.58 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * H SER 29 + HB2 SER 29 OK 99 100 100 99 2.2-3.6 695/1.8=77, 4.0=76...(9) H SER 29 - HB3 SER 89 far 0 77 0 - 8.6-11.4 H GLY 20 - HB3 SER 89 far 0 63 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1643 from cnoeabs.peaks (4.38, 4.01, 62.58 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 29 + HB2 SER 29 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 29 - HB3 SER 89 far 0 77 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (4.01, 4.01, 62.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 HB3 SER 89 + HB3 SER 89 OK 71 71 - 100 Peak 1645 from cnoeabs.peaks (4.08, 4.01, 62.58 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 29 + HB2 SER 29 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 29 - HB3 SER 89 far 0 77 0 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (8.23, 4.08, 62.58 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB3 SER 29 OK 100 100 100 100 2.2-3.5 695=100, 1642/1.8=75...(6) Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (4.38, 4.08, 62.58 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + HB3 SER 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1648 from cnoeabs.peaks (4.01, 4.08, 62.58 ppm; 2.43 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 29 + HB3 SER 29 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 89 - HB3 SER 29 far 0 97 0 - 5.4-9.0 HA GLU 28 - HB3 SER 29 far 0 68 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1649 from cnoeabs.peaks (4.08, 4.08, 62.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 Peak 1650 from cnoeabs.peaks (7.97, 3.75, 66.89 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 30 + HA VAL 30 OK 100 100 100 100 2.8-2.9 3.0=100 H PHE 34 + HA VAL 30 OK 90 92 100 98 4.1-4.7 1163=46, 119/4427=41...(15) H GLY 22 - HA VAL 30 far 0 71 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1651 from cnoeabs.peaks (3.75, 3.75, 66.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + HA VAL 30 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (2.19, 3.75, 66.89 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 30 + HA VAL 30 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 88 - HA VAL 30 far 0 92 0 - 6.2-7.7 HB2 PRO 49 - HA VAL 30 far 0 63 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (0.85, 3.75, 66.89 ppm; 2.69 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 30 + HA VAL 30 OK 97 99 100 97 2.3-2.4 3.2=60, 2.1/1661=47...(27) * QG2 VAL 30 + HA VAL 30 OK 96 100 100 96 2.4-2.5 1661=64, 1660/3.0=29...(25) QG2 VAL 25 + HA VAL 30 OK 31 60 90 57 3.7-4.4 1666=15, 1667/3.0=10...(16) QD1 ILE 51 - HA VAL 30 far 0 71 0 - 4.2-5.0 QG1 VAL 18 - HA VAL 30 far 0 76 0 - 5.0-6.2 QD2 LEU 62 - HA VAL 30 far 0 98 0 - 9.3-10.0 QG2 ILE 37 - HA VAL 30 far 0 100 0 - 9.4-10.2 QG2 ILE 16 - HA VAL 30 far 0 89 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (0.84, 3.75, 66.89 ppm; 2.69 A): 3 out of 8 assignments used, quality = 1.00: * QG1 VAL 30 + HA VAL 30 OK 97 100 100 97 2.3-2.4 3.2=60, 2.1/1661=47...(27) QG2 VAL 30 + HA VAL 30 OK 96 99 100 96 2.4-2.5 1661=64, 1660/3.0=28...(25) QG2 VAL 25 + HA VAL 30 OK 40 76 90 58 3.7-4.4 1666=15, 1667/3.0=10...(16) QG1 VAL 18 - HA VAL 30 far 0 60 0 - 5.0-6.2 QG2 ILE 40 - HA VAL 30 far 0 71 0 - 7.3-7.7 QD2 LEU 62 - HA VAL 30 far 0 100 0 - 9.3-10.0 QG2 ILE 37 - HA VAL 30 far 0 99 0 - 9.4-10.2 QG2 ILE 16 - HA VAL 30 far 0 97 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (7.97, 2.19, 31.35 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 30 + HB VAL 30 OK 100 100 100 100 2.4-2.6 698=100, 1082/106=54...(19) H PHE 34 - HB VAL 30 far 0 92 0 - 5.6-6.2 H GLY 22 - HB VAL 30 far 0 71 0 - 9.2-9.9 HE21 GLN 19 - HB3 PRO 92 far 0 41 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (3.75, 2.19, 31.35 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 30 + HB VAL 30 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 20 - HB3 PRO 92 far 0 57 0 - 6.8-8.3 HA2 GLY 64 - HB VAL 30 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1657 from cnoeabs.peaks (2.19, 2.19, 31.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 30 + HB VAL 30 OK 100 100 - 100 HB3 PRO 92 + HB3 PRO 92 OK 40 40 - 100 Peak 1658 from cnoeabs.peaks (0.85, 2.19, 31.35 ppm; 2.75 A): 4 out of 8 assignments used, quality = 1.00: * QG2 VAL 30 + HB VAL 30 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 30 + HB VAL 30 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 ILE 51 + HB VAL 30 OK 62 71 100 87 1.9-2.8 3.2/5732=30, 5740=23...(19) QG2 VAL 25 + HB VAL 30 OK 32 60 90 60 4.0-4.7 1667=17, ~5045=14...(12) QG1 VAL 18 - HB VAL 30 far 0 76 0 - 6.0-7.0 QD2 LEU 62 - HB VAL 30 far 0 98 0 - 8.2-8.6 QG1 VAL 18 - HB3 PRO 92 far 0 40 0 - 8.5-9.3 QG2 ILE 16 - HB VAL 30 far 0 89 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (0.84, 2.19, 31.35 ppm; 2.75 A): 3 out of 8 assignments used, quality = 1.00: * QG1 VAL 30 + HB VAL 30 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 30 + HB VAL 30 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 25 + HB VAL 30 OK 42 76 90 61 4.0-4.7 1667=17, ~5045=14...(12) QG1 VAL 18 - HB VAL 30 far 0 60 0 - 6.0-7.0 QG2 ILE 40 - HB VAL 30 far 0 71 0 - 6.0-6.4 QD2 LEU 62 - HB VAL 30 far 0 100 0 - 8.2-8.6 QG1 VAL 18 - HB3 PRO 92 far 0 30 0 - 8.5-9.3 QG2 ILE 16 - HB VAL 30 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (7.97, 0.85, 24.20 ppm; 3.08 A): 2 out of 9 assignments used, quality = 1.00: * H VAL 30 + QG2 VAL 30 OK 100 100 100 100 2.1-2.3 698/2.1=66, 3.9=49...(27) H LYS 63 + QD2 LEU 62 OK 29 31 100 94 2.6-2.8 286=41, 3.6/2849=39...(17) H GLY 22 - QD2 LEU 62 far 0 31 0 - 5.6-6.9 H GLY 22 - QG2 VAL 30 far 0 71 0 - 5.7-6.3 H PHE 34 - QG2 VAL 30 far 0 92 0 - 5.7-6.2 HE21 GLN 19 - QD2 LEU 62 far 0 35 0 - 6.8-11.3 HE21 GLN 19 - QG2 VAL 30 far 0 78 0 - 7.7-10.9 H LYS 63 - QG2 VAL 30 far 0 71 0 - 8.1-8.7 H VAL 30 - QD2 LEU 62 far 0 53 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1661 from cnoeabs.peaks (3.75, 0.85, 24.20 ppm; 3.12 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 30 + QG2 VAL 30 OK 100 100 100 100 2.4-2.5 3.2=94, 3.0/1660=39...(27) HA2 GLY 64 - QD2 LEU 62 poor 19 53 35 - 4.3-6.2 HA2 GLY 60 - QD2 LEU 62 far 0 38 0 - 6.1-6.6 HA2 GLY 64 - QG2 VAL 30 far 0 100 0 - 6.3-7.7 HA2 GLY 22 - QD2 LEU 62 far 0 25 0 - 6.8-7.7 HA2 GLY 22 - QG2 VAL 30 far 0 60 0 - 7.4-7.9 HA2 GLY 20 - QG2 VAL 30 far 0 97 0 - 7.8-8.7 HA2 GLY 20 - QD2 LEU 62 far 0 49 0 - 8.8-10.7 HA VAL 30 - QD2 LEU 62 far 0 53 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (2.19, 0.85, 24.20 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 30 + QG2 VAL 30 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 65 - QD2 LEU 62 far 0 53 0 - 4.7-7.8 HB2 PHE 88 - QG2 VAL 30 far 0 92 0 - 5.6-6.6 HG2 GLU 65 - QG2 VAL 30 far 0 100 0 - 7.9-8.8 HB2 PRO 49 - QG2 VAL 30 far 0 63 0 - 8.0-8.7 HB VAL 30 - QD2 LEU 62 far 0 53 0 - 8.2-8.6 HB3 GLN 48 - QG2 VAL 30 far 0 100 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1663 from cnoeabs.peaks (0.85, 0.85, 24.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 30 + QG2 VAL 30 OK 100 100 - 100 QD2 LEU 62 + QD2 LEU 62 OK 50 50 - 100 Peak 1664 from cnoeabs.peaks (0.84, 0.85, 24.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 30 + QG2 VAL 30 OK 99 99 - 100 QD2 LEU 62 + QD2 LEU 62 OK 53 53 - 100 Reference assignment not found: QG1 VAL 30 - QG2 VAL 30 Peak 1665 from cnoeabs.peaks (7.97, 0.84, 22.51 ppm; 3.89 A): 4 out of 11 assignments used, quality = 1.00: * H VAL 30 + QG1 VAL 30 OK 100 100 100 100 3.8-3.8 3.9=99, 698/2.1=90...(24) H PHE 34 + QG1 VAL 30 OK 91 92 100 100 3.8-4.6 4677/5070=56, 5192=52...(23) H VAL 30 + QG2 VAL 25 OK 57 64 100 90 3.4-3.9 5055/4.3=39, 698/1667=22...(18) H GLY 22 + QG2 VAL 25 OK 35 38 100 94 4.1-4.8 7153/2.1=32, 3.6/4814=26...(20) H GLY 22 - QG1 VAL 30 far 0 71 0 - 7.1-7.8 H PHE 34 - QG2 VAL 25 far 0 53 0 - 7.1-7.9 HE21 GLN 19 - QG2 VAL 25 far 0 43 0 - 7.2-10.8 H LYS 63 - QG2 VAL 25 far 0 38 0 - 7.3-8.0 HE21 GLN 19 - QG1 VAL 30 far 0 78 0 - 8.0-11.3 H ASP 84 - QG1 VAL 30 far 0 83 0 - 8.6-10.4 H LYS 63 - QG1 VAL 30 far 0 71 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (3.75, 0.84, 22.51 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: * HA VAL 30 + QG1 VAL 30 OK 100 100 100 100 2.3-2.4 3.2=100 HA VAL 30 + QG2 VAL 25 OK 50 64 100 78 3.7-4.4 3.0/1667=18, ~5045=18...(17) HA2 GLY 64 - QG2 VAL 25 far 3 63 5 - 4.9-6.4 HA2 GLY 22 - QG2 VAL 25 far 0 31 0 - 5.1-6.0 HA2 GLY 20 - QG2 VAL 25 far 0 59 0 - 6.9-7.8 HA2 GLY 64 - QG1 VAL 30 far 0 100 0 - 7.8-9.1 HA2 GLY 20 - QG1 VAL 30 far 0 97 0 - 8.4-9.2 HA2 GLY 22 - QG1 VAL 30 far 0 60 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (2.19, 0.84, 22.51 ppm; 3.43 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 30 + QG1 VAL 30 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 30 + QG2 VAL 25 OK 49 64 100 78 4.0-4.7 ~5045=24, 1659=17...(13) HB2 PHE 88 - QG2 VAL 25 far 0 53 0 - 5.3-6.2 HB2 PHE 88 - QG1 VAL 30 far 0 92 0 - 6.1-7.2 HB2 PRO 49 - QG1 VAL 30 far 0 63 0 - 6.8-7.5 HG2 GLU 65 - QG2 VAL 25 far 0 64 0 - 7.6-8.3 HG2 GLU 65 - QG1 VAL 30 far 0 100 0 - 8.3-9.3 HB3 GLN 48 - QG1 VAL 30 far 0 100 0 - 8.8-9.9 HB3 GLN 48 - QG2 VAL 25 far 0 63 0 - 9.5-11.5 HB2 PRO 49 - QG2 VAL 25 far 0 33 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (0.85, 0.84, 22.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 30 + QG1 VAL 30 OK 99 99 - 100 QG2 VAL 25 + QG2 VAL 25 OK 31 31 - 100 Reference assignment not found: QG2 VAL 30 - QG1 VAL 30 Peak 1669 from cnoeabs.peaks (0.84, 0.84, 22.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 30 + QG1 VAL 30 OK 100 100 - 100 QG2 VAL 25 + QG2 VAL 25 OK 41 41 - 100 Peak 1670 from cnoeabs.peaks (8.70, 3.89, 55.52 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 31 + HA ALA 31 OK 100 100 100 100 2.8-2.8 3.0=100 H ILE 40 - HA ALA 31 far 0 99 0 - 6.4-6.8 H LYS 41 - HA ALA 31 far 0 65 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (3.89, 3.89, 55.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 31 + HA ALA 31 OK 100 100 - 100 Peak 1672 from cnoeabs.peaks (1.46, 3.89, 55.52 ppm; 2.85 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 31 + HA ALA 31 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 51 - HA ALA 31 far 0 99 0 - 5.9-6.5 HB2 LYS 41 - HA ALA 31 far 0 99 0 - 9.2-10.0 QG2 THR 67 - HA ALA 31 far 0 97 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (8.70, 1.46, 17.52 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 31 + QB ALA 31 OK 100 100 100 100 2.0-2.1 703=100, 109/111=42...(26) H ILE 40 - QB ALA 31 far 0 99 0 - 5.1-5.6 H LYS 41 - QB ALA 31 far 0 65 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (3.89, 1.46, 17.52 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 31 + QB ALA 31 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 75 - QB ALA 31 far 0 99 0 - 8.4-10.9 HA2 GLY 38 - QB ALA 31 far 0 57 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1675 from cnoeabs.peaks (1.46, 1.46, 17.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 31 + QB ALA 31 OK 100 100 - 100 Peak 1676 from cnoeabs.peaks (8.31, 4.30, 56.98 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (4.30, 4.30, 56.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 HA ASP 81 + HA ASP 81 OK 85 85 - 100 Peak 1678 from cnoeabs.peaks (2.75, 4.30, 56.98 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 ASP 84 + HA ASP 81 OK 42 68 100 62 2.1-4.4 6518/7125=21...(6) HB3 PHE 34 - HA ASP 32 far 0 90 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (2.62, 4.30, 56.98 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 3.0-3.0 1685=98, 707/3.0=47...(10) HB3 ASP 81 + HA ASP 81 OK 86 87 100 99 2.6-2.9 3.0=99 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (8.31, 2.75, 40.87 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.3-2.5 706=100, 707/1.8=70...(15) Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (4.30, 2.75, 40.87 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (2.75, 2.75, 40.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 1683 from cnoeabs.peaks (2.62, 2.75, 40.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1684 from cnoeabs.peaks (8.31, 2.62, 40.87 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.5-2.8 707=100, 706/1.8=84...(17) Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (4.30, 2.62, 40.87 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 3.0-3.0 3.0=99, 3.0/707=48...(11) HD2 PRO 73 - HB3 ASP 12 far 0 59 0 - 4.6-7.2 Violated in 14 structures by 0.01 A. Peak 1686 from cnoeabs.peaks (2.75, 2.62, 40.87 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 34 - HB3 ASP 32 far 0 90 0 - 6.6-7.3 HB3 PHE 70 - HB3 ASP 12 far 0 69 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (2.62, 2.62, 40.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 HB3 ASP 12 + HB3 ASP 12 OK 98 98 - 100 Peak 1688 from cnoeabs.peaks (7.53, 4.20, 60.73 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 33 + HA TYR 33 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 36 + HA TYR 33 OK 57 73 100 78 4.0-4.5 4.6/4444=22, 1171=20...(10) QD PHE 83 - HA TYR 33 far 0 63 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (4.20, 4.20, 60.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 33 + HA TYR 33 OK 100 100 - 100 Peak 1690 from cnoeabs.peaks (3.09, 4.20, 60.73 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 33 + HA TYR 33 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 TRP 82 - HA TYR 33 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (2.82, 4.20, 60.73 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + HA TYR 33 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (6.22, 4.20, 60.73 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 33 + HA TYR 33 OK 99 100 100 99 4.5-4.8 2.2/4541=95, 5.7=52...(6) QD PHE 88 + HA TYR 33 OK 74 99 75 100 4.7-6.6 4860/3.0=64...(11) Violated in 2 structures by 0.01 A. Peak 1695 from cnoeabs.peaks (5.84, 4.20, 60.73 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + HA TYR 33 OK 100 100 100 100 2.3-3.1 4541=100, 715/3.0=43...(13) Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (7.53, 3.09, 39.80 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + HB2 TYR 33 OK 100 100 100 100 2.4-2.9 710=100, 711/1.8=76...(14) H GLN 36 - HB2 TYR 33 far 0 73 0 - 6.2-6.6 QD PHE 83 - HB2 TYR 33 far 0 63 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (4.20, 3.09, 39.80 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 33 + HB2 TYR 33 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (3.09, 3.09, 39.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 33 + HB2 TYR 33 OK 100 100 - 100 Peak 1699 from cnoeabs.peaks (2.82, 3.09, 39.80 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + HB2 TYR 33 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (6.22, 3.09, 39.80 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 33 + HB2 TYR 33 OK 100 100 100 100 4.4-4.5 4.4=100 QD PHE 88 + HB2 TYR 33 OK 99 99 100 100 2.6-4.8 2.2/5142=81, 4860/1.8=76...(17) Violated in 0 structures by 0.00 A. Peak 1703 from cnoeabs.peaks (5.84, 3.09, 39.80 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + HB2 TYR 33 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (7.53, 2.82, 39.80 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + HB3 TYR 33 OK 100 100 100 100 2.2-2.7 711=100, 710/1.8=76...(16) QD PHE 83 - HB3 TYR 33 far 0 63 0 - 5.6-6.7 H GLN 36 - HB3 TYR 33 far 0 73 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (4.20, 2.82, 39.80 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 33 + HB3 TYR 33 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 37 - HB3 TYR 33 far 0 71 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (3.09, 2.82, 39.80 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 33 + HB3 TYR 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TRP 82 - HB3 TYR 33 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.82, 2.82, 39.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + HB3 TYR 33 OK 100 100 - 100 Peak 1710 from cnoeabs.peaks (6.22, 2.82, 39.80 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 33 + HB3 TYR 33 OK 100 100 100 100 4.4-4.5 4.4=100 QD PHE 88 + HB3 TYR 33 OK 99 99 100 100 2.8-4.4 2.2/4745=83, 6701/2.5=76...(20) Violated in 0 structures by 0.00 A. Peak 1711 from cnoeabs.peaks (5.84, 2.82, 39.80 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + HB3 TYR 33 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1722 from cnoeabs.peaks (3.09, 6.22, 118.89 ppm; 5.24 A): 2 out of 2 assignments used, quality = 0.99: * HB2 TYR 33 + QE TYR 33 OK 97 97 100 100 4.4-4.5 4.4=100 HB3 TRP 82 + QE TYR 33 OK 77 97 95 84 5.7-6.7 6563/4841=75, 6561/4664=34 Violated in 0 structures by 0.00 A. Peak 1723 from cnoeabs.peaks (2.82, 6.22, 118.89 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.97: * HB3 TYR 33 + QE TYR 33 OK 97 97 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 1726 from cnoeabs.peaks (6.22, 6.22, 118.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE TYR 33 + QE TYR 33 OK 97 97 - 100 Peak 1727 from cnoeabs.peaks (5.84, 6.22, 118.89 ppm; 2.99 A): 1 out of 1 assignment used, quality = 0.97: * QD TYR 33 + QE TYR 33 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (7.53, 5.84, 132.43 ppm; 5.33 A): 3 out of 3 assignments used, quality = 1.00: * H TYR 33 + QD TYR 33 OK 100 100 100 100 4.1-4.2 4.5=100 QD PHE 83 + QD TYR 33 OK 63 63 100 100 3.5-4.9 4664/2.2=98, ~4817=75...(17) H GLN 36 + QD TYR 33 OK 61 73 100 83 5.1-5.8 1170/123=45...(6) Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (4.20, 5.84, 132.43 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-3.1 3.7=100 HA ILE 37 - QD TYR 33 far 0 71 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (3.09, 5.84, 132.43 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 TRP 82 - QD TYR 33 far 0 100 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1731 from cnoeabs.peaks (2.82, 5.84, 132.43 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (6.22, 5.84, 132.43 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 33 + QD TYR 33 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 88 + QD TYR 33 OK 99 99 100 100 2.2-3.7 6701=66, 4860/2.5=46...(27) Violated in 0 structures by 0.00 A. Peak 1735 from cnoeabs.peaks (5.84, 5.84, 132.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + QD TYR 33 OK 100 100 - 100 Peak 1736 from cnoeabs.peaks (7.99, 4.33, 61.55 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 34 + HA PHE 34 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 30 - HA PHE 34 far 0 92 0 - 8.3-9.2 H LYS 86 - HA PHE 34 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (4.33, 4.33, 61.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 34 + HA PHE 34 OK 100 100 - 100 Peak 1738 from cnoeabs.peaks (3.41, 4.33, 61.55 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + HA PHE 34 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PHE 83 - HA PHE 34 far 0 93 0 - 6.0-6.9 HA ILE 80 - HA PHE 34 far 0 100 0 - 7.9-8.6 HB2 PHE 70 - HA PHE 34 far 0 81 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1739 from cnoeabs.peaks (2.77, 4.33, 61.55 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 34 + HA PHE 34 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 32 - HA PHE 34 far 0 90 0 - 8.1-8.5 HB3 PHE 70 - HA PHE 34 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (7.43, 4.33, 61.55 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 34 + HA PHE 34 OK 100 100 100 100 2.0-3.1 4548=91, 723/3.0=51...(19) H ALA 76 - HA PHE 34 far 0 92 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (7.99, 3.41, 39.73 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + HB2 PHE 34 OK 100 100 100 100 3.6-3.7 718=100, 719/1.8=95...(16) H VAL 30 - HB2 PHE 34 far 0 92 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (4.33, 3.41, 39.73 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 34 + HB2 PHE 34 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1746 from cnoeabs.peaks (3.41, 3.41, 39.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 34 + HB2 PHE 34 OK 100 100 - 100 Peak 1747 from cnoeabs.peaks (2.77, 3.41, 39.73 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 34 + HB2 PHE 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 70 - HB2 PHE 34 far 0 99 0 - 6.8-7.3 HB2 ASP 32 - HB2 PHE 34 far 0 90 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (7.99, 2.77, 39.73 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + HB3 PHE 34 OK 100 100 100 100 2.3-2.5 719=100, 718/1.8=79...(20) H VAL 30 - HB3 PHE 34 far 0 92 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (4.33, 2.77, 39.73 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 34 + HB3 PHE 34 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1754 from cnoeabs.peaks (3.41, 2.77, 39.73 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + HB3 PHE 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 70 - HB3 PHE 34 far 0 81 0 - 7.3-8.1 HB2 PHE 83 - HB3 PHE 34 far 0 93 0 - 7.7-9.0 HA ILE 80 - HB3 PHE 34 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1755 from cnoeabs.peaks (2.77, 2.77, 39.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 34 + HB3 PHE 34 OK 100 100 - 100 Peak 1759 from cnoeabs.peaks (7.43, 2.77, 39.73 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 34 + HB3 PHE 34 OK 100 100 100 100 2.4-2.8 2.4=100 H ALA 76 - HB3 PHE 34 far 0 92 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1770 from cnoeabs.peaks (3.41, 6.88, 130.24 ppm; 5.21 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + QE PHE 34 OK 100 100 100 100 4.4-4.5 4.4=100 HA ILE 80 + QE PHE 34 OK 99 100 100 99 3.3-6.7 6499/4688=54...(12) HB2 PHE 83 + QE PHE 34 OK 93 93 100 100 4.1-4.8 1.8/5212=84...(19) HB2 PHE 70 - QE PHE 34 far 0 81 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (6.88, 6.88, 130.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 34 + QE PHE 34 OK 100 100 - 100 Peak 1775 from cnoeabs.peaks (7.43, 6.88, 130.24 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 34 + QE PHE 34 OK 100 100 100 100 2.2-2.2 2.2=100 H ALA 76 - QE PHE 34 far 0 92 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (7.99, 7.43, 131.99 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 34 + QD PHE 34 OK 100 100 100 100 2.3-3.1 4.5=100 H VAL 30 + QD PHE 34 OK 77 91 85 100 5.6-6.6 3.0/4680=76, 3.9/5070=73...(13) H LYS 86 - QD PHE 34 far 0 72 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (4.33, 7.43, 131.99 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 34 + QD PHE 34 OK 100 100 100 100 2.0-3.1 3.7=100 HA ASP 81 - QD PHE 34 far 0 84 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1778 from cnoeabs.peaks (3.41, 7.43, 131.99 ppm; 4.42 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + QD PHE 34 OK 100 100 100 100 2.3-2.7 2.4=100 HB2 PHE 83 + QD PHE 34 OK 82 92 90 99 5.3-6.0 2.4/4813=68, ~5212=44...(18) HA ILE 80 + QD PHE 34 OK 27 100 35 78 5.1-7.5 6498/4635=44...(9) HB2 PHE 70 - QD PHE 34 far 0 79 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 1779 from cnoeabs.peaks (2.77, 7.43, 131.99 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 34 + QD PHE 34 OK 100 100 100 100 2.4-2.8 2.4=100 HB3 PHE 70 - QD PHE 34 far 0 98 0 - 6.5-7.4 HB2 ASP 32 - QD PHE 34 far 0 89 0 - 6.8-7.6 HB3 ASP 84 - QD PHE 34 far 0 99 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (6.88, 7.43, 131.99 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 34 + QD PHE 34 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 34 + QD PHE 34 OK 93 96 100 98 3.8-3.8 3.8=79, 4830/4692=24...(18) Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (7.43, 7.43, 131.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 34 + QD PHE 34 OK 100 100 - 100 Peak 1784 from cnoeabs.peaks (8.35, 4.91, 57.98 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HA LYS 35 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1785 from cnoeabs.peaks (4.91, 4.91, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HA LYS 35 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (2.05, 4.91, 57.98 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 35 + HA LYS 35 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1787 from cnoeabs.peaks (2.16, 4.91, 57.98 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HA LYS 35 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (1.76, 4.91, 57.98 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 35 + HA LYS 35 OK 100 100 100 100 3.7-3.8 3.9=100 HD2 LYS 35 + HA LYS 35 OK 83 83 100 100 4.8-5.5 5.1=77, ~1846=60...(30) Violated in 0 structures by 0.00 A. Peak 1789 from cnoeabs.peaks (1.27, 4.91, 57.98 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 35 + HA LYS 35 OK 100 100 100 100 3.6-3.7 3.9=100 HG13 ILE 39 + HA LYS 35 OK 59 85 100 70 5.4-6.4 3.2/5375=69 HG12 ILE 16 - HA LYS 35 far 0 76 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (1.74, 4.91, 57.98 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 35 + HA LYS 35 OK 100 100 100 100 4.8-5.5 5.1=55, 1834/3.0=51...(30) HG2 LYS 35 + HA LYS 35 OK 83 83 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (1.69, 4.91, 57.98 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + HA LYS 35 OK 100 100 100 100 4.7-4.9 1846/3.0=77, 731/3.0=67...(29) HB ILE 40 + HA LYS 35 OK 100 100 100 100 4.6-5.0 2041/5430=73...(14) QB ALA 79 - HA LYS 35 far 0 89 0 - 6.0-6.5 HG12 ILE 39 - HA LYS 35 far 0 99 0 - 6.3-7.1 Violated in 6 structures by 0.01 A. Peak 1794 from cnoeabs.peaks (8.35, 2.05, 31.03 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.2-2.3 726=100, 727/1.8=79...(13) Violated in 0 structures by 0.00 A. Peak 1795 from cnoeabs.peaks (4.91, 2.05, 31.03 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (2.05, 2.05, 31.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 35 + HB2 LYS 35 OK 100 100 - 100 Peak 1797 from cnoeabs.peaks (2.16, 2.05, 31.03 ppm; 2.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HB2 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (1.76, 2.05, 31.03 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.5-2.6 3.0=100 HD2 LYS 35 + HB2 LYS 35 OK 83 83 100 100 2.5-3.7 3.6=87, 1.8/1846=72...(27) Violated in 0 structures by 0.00 A. Peak 1799 from cnoeabs.peaks (1.27, 2.05, 31.03 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 35 + HB2 LYS 35 OK 100 100 100 100 3.0-3.0 3.0=100 HG13 ILE 39 - HB2 LYS 35 far 0 85 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (1.74, 2.05, 31.03 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.5-3.7 3.6=85, 1.8/1846=72...(27) HG2 LYS 35 + HB2 LYS 35 OK 83 83 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (1.69, 2.05, 31.03 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.3-2.6 1846=100, 731/726=46...(30) HB ILE 40 - HB2 LYS 35 far 15 100 15 - 4.7-5.5 QB ALA 79 - HB2 LYS 35 far 0 89 0 - 7.6-8.1 HG12 ILE 39 - HB2 LYS 35 far 0 99 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1802 from cnoeabs.peaks (3.02, 2.05, 31.03 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.2-4.7 3.0/1846=83, 4.9=77...(32) HE3 LYS 35 + HB2 LYS 35 OK 100 100 100 100 3.0-4.4 3.0/1846=83, 4.9=77...(32) HB2 SER 75 - HB2 LYS 35 far 0 89 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1803 from cnoeabs.peaks (3.02, 2.05, 31.03 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 35 + HB2 LYS 35 OK 100 100 100 100 2.2-4.7 3.0/1846=83, 4.9=77...(32) * HE3 LYS 35 + HB2 LYS 35 OK 100 100 100 100 3.0-4.4 3.0/1846=83, 4.9=77...(32) HB2 SER 75 - HB2 LYS 35 far 0 89 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (8.35, 2.16, 31.03 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 35 + HB3 LYS 35 OK 100 100 100 100 3.5-3.6 727=100, 726/1.8=88...(12) H LYS 94 - HB3 PRO 92 far 0 59 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (4.91, 2.16, 31.03 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1806 from cnoeabs.peaks (2.05, 2.16, 31.03 ppm; 2.63 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 35 + HB3 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 92 + HB3 PRO 92 OK 39 39 100 100 3.0-3.0 2.3=100 HB2 LYS 86 - HB3 PRO 92 far 0 47 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 1807 from cnoeabs.peaks (2.16, 2.16, 31.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 35 + HB3 LYS 35 OK 100 100 - 100 HB3 PRO 92 + HB3 PRO 92 OK 59 59 - 100 Peak 1808 from cnoeabs.peaks (1.76, 2.16, 31.03 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 35 + HB3 LYS 35 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 LYS 35 + HB3 LYS 35 OK 83 83 100 100 2.6-3.8 3.6=93, ~1846=48...(29) HB3 GLN 19 - HB3 PRO 92 far 0 63 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (1.27, 2.16, 31.03 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.3-2.4 3.0=100 HG13 ILE 39 - HB3 LYS 35 far 0 85 0 - 5.4-6.4 HG3 LYS 86 - HB3 PRO 92 far 0 50 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1810 from cnoeabs.peaks (1.74, 2.16, 31.03 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.6-3.8 3.6=91, ~1846=47...(29) HG2 LYS 35 + HB3 LYS 35 OK 83 83 100 100 3.0-3.0 3.0=100 HB3 GLN 19 - HB3 PRO 92 far 0 50 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (1.69, 2.16, 31.03 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.7-3.5 3.6=100 HB ILE 40 + HB3 LYS 35 OK 53 100 55 96 4.8-5.4 2041/5230=34, ~5444=29...(13) HG12 ILE 39 - HB3 LYS 35 far 0 99 0 - 6.7-7.7 QB ALA 79 - HB3 LYS 35 far 0 89 0 - 7.9-8.4 HD3 LYS 94 - HB3 PRO 92 far 0 60 0 - 8.1-9.7 HD2 LYS 94 - HB3 PRO 92 far 0 60 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (3.02, 2.16, 31.03 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.0-5.0 4.9=91, ~1846=61...(34) HE3 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.9-4.8 4.9=91, ~1846=61...(34) HB2 SER 75 - HB3 LYS 35 far 0 89 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (3.02, 2.16, 31.03 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.0-5.0 4.9=91, ~1846=61...(34) * HE3 LYS 35 + HB3 LYS 35 OK 100 100 100 100 2.9-4.8 4.9=91, ~1846=61...(34) HB2 SER 75 - HB3 LYS 35 far 0 89 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1814 from cnoeabs.peaks (8.35, 1.76, 23.83 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.6-2.9 728=100, 729/1.8=79...(16) Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (4.91, 1.76, 23.83 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HG2 LYS 35 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (2.05, 1.76, 23.83 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (2.16, 1.76, 23.83 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HG2 LYS 35 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (1.76, 1.76, 23.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 35 + HG2 LYS 35 OK 100 100 - 100 Peak 1819 from cnoeabs.peaks (1.27, 1.76, 23.83 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 35 + HG2 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 39 - HG2 LYS 35 far 0 85 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.74, 1.76, 23.83 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 LYS 35 + HG2 LYS 35 OK 83 83 - 100 Reference assignment not found: HD2 LYS 35 - HG2 LYS 35 Peak 1821 from cnoeabs.peaks (1.69, 1.76, 23.83 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 40 - HG2 LYS 35 far 0 100 0 - 7.2-7.8 QB ALA 79 - HG2 LYS 35 far 0 89 0 - 7.8-8.2 HG12 ILE 39 - HG2 LYS 35 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (3.02, 1.76, 23.83 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.2-4.2 3.9=77, 1869/1.8=41...(45) * HE2 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.8-3.8 3.9=77, 1859/1.8=41...(46) HB2 SER 75 - HG2 LYS 35 far 0 89 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1823 from cnoeabs.peaks (3.02, 1.76, 23.83 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.2-4.2 3.9=77, 1869/1.8=41...(45) HE2 LYS 35 + HG2 LYS 35 OK 100 100 100 100 2.8-3.8 3.9=77, 1859/1.8=41...(46) HB2 SER 75 - HG2 LYS 35 far 0 89 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (8.35, 1.27, 23.83 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HG3 LYS 35 OK 100 100 100 100 3.9-4.1 729=100, 728/1.8=93...(15) Violated in 18 structures by 0.06 A. Peak 1825 from cnoeabs.peaks (4.91, 1.27, 23.83 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HG3 LYS 35 OK 100 100 100 100 3.6-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (2.05, 1.27, 23.83 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 35 + HG3 LYS 35 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (2.16, 1.27, 23.83 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1828 from cnoeabs.peaks (1.76, 1.27, 23.83 ppm; 2.51 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 35 + HG3 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 35 + HG3 LYS 35 OK 80 83 100 96 2.3-3.0 3.0=61, ~1848=16...(28) Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (1.27, 1.27, 23.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 35 + HG3 LYS 35 OK 100 100 - 100 Peak 1830 from cnoeabs.peaks (1.74, 1.27, 23.83 ppm; 2.64 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 35 + HG3 LYS 35 OK 98 100 100 98 2.3-3.0 3.0=71, ~1848=18...(32) HG2 LYS 35 + HG3 LYS 35 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (1.69, 1.27, 23.83 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 40 - HG3 LYS 35 far 0 100 0 - 7.1-7.7 HG12 ILE 39 - HG3 LYS 35 far 0 99 0 - 7.6-8.6 QB ALA 79 - HG3 LYS 35 far 0 89 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (3.02, 1.27, 23.83 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.4-3.8 3.9=69, 1.8/1859=39...(43) * HE2 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.5-3.9 3.9=69, 1.8/1859=39...(43) HB2 SER 75 - HG3 LYS 35 far 0 89 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (3.02, 1.27, 23.83 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.4-3.8 3.9=69, 1.8/1859=39...(43) HE2 LYS 35 + HG3 LYS 35 OK 100 100 100 100 2.5-3.9 3.9=69, 1.8/1859=39...(43) HB2 SER 75 - HG3 LYS 35 far 0 89 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (8.35, 1.74, 29.74 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HD2 LYS 35 OK 100 100 100 100 3.6-5.1 731/1.8=94, 728/3.0=91...(13) Violated in 19 structures by 0.18 A. Peak 1835 from cnoeabs.peaks (4.91, 1.74, 29.74 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HD2 LYS 35 OK 100 100 100 100 4.8-5.5 5.1=100 Violated in 4 structures by 0.05 A. Peak 1836 from cnoeabs.peaks (2.05, 1.74, 29.74 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.5-3.7 3.6=100 HB2 GLU 28 - HD2 LYS 35 far 0 65 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (2.16, 1.74, 29.74 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.6-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (1.76, 1.74, 29.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD2 LYS 35 + HD2 LYS 35 OK 83 83 - 100 Reference assignment not found: HG2 LYS 35 - HD2 LYS 35 Peak 1839 from cnoeabs.peaks (1.27, 1.74, 29.74 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 39 - HD2 LYS 35 far 0 85 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 1840 from cnoeabs.peaks (1.74, 1.74, 29.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 35 + HD2 LYS 35 OK 100 100 - 100 Peak 1841 from cnoeabs.peaks (1.69, 1.74, 29.74 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 35 + HD2 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 40 - HD2 LYS 35 far 0 100 0 - 6.7-8.8 HG12 ILE 39 - HD2 LYS 35 far 0 99 0 - 8.5-10.6 QB ALA 79 - HD2 LYS 35 far 0 89 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (3.02, 1.74, 29.74 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (3.02, 1.74, 29.74 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.2-3.0 3.0=100 * HE3 LYS 35 + HD2 LYS 35 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (8.35, 1.69, 29.74 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HD3 LYS 35 OK 100 100 100 100 3.7-4.5 731=100, 728/3.0=93...(14) Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (4.91, 1.69, 29.74 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 35 + HD3 LYS 35 OK 100 100 100 100 4.7-4.9 5.1=100 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (2.05, 1.69, 29.74 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.3-2.6 1801=87, 726/731=41...(30) HB2 GLU 28 - HD3 LYS 35 far 0 65 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (2.16, 1.69, 29.74 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.7-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (1.76, 1.69, 29.74 ppm; 2.49 A): 2 out of 2 assignments used, quality = 0.99: * HG2 LYS 35 + HD3 LYS 35 OK 97 100 100 97 2.3-3.0 3.0=59, 3.0/1846=28...(30) HD2 LYS 35 + HD3 LYS 35 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (1.27, 1.69, 29.74 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.5-3.0 3.0=100 HG13 ILE 39 - HD3 LYS 35 far 0 85 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 1850 from cnoeabs.peaks (1.74, 1.69, 29.74 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 35 + HD3 LYS 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 35 + HD3 LYS 35 OK 78 83 100 94 2.3-3.0 3.0=53, 3.0/1846=26...(30) Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (1.69, 1.69, 29.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 35 + HD3 LYS 35 OK 100 100 - 100 Peak 1852 from cnoeabs.peaks (3.02, 1.69, 29.74 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (3.02, 1.69, 29.74 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 35 + HD3 LYS 35 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (8.35, 3.02, 42.02 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 35 + HE2 LYS 35 OK 100 100 100 100 4.4-6.0 731/3.0=74, 728/3.9=73...(12) H LYS 35 + HE3 LYS 35 OK 100 100 100 100 4.6-5.9 731/3.0=74, 728/3.9=73...(12) H GLY 64 - HE2 LYS 61 far 0 79 0 - 6.4-11.5 H GLY 64 - HE3 LYS 61 far 0 68 0 - 6.9-11.6 Violated in 3 structures by 0.01 A. Peak 1856 from cnoeabs.peaks (2.05, 3.02, 42.02 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.2-4.7 1846/3.0=67, 4.9=50...(32) HB2 LYS 35 + HE3 LYS 35 OK 100 100 100 100 3.0-4.4 1846/3.0=67, 4.9=50...(32) QE MET 50 - HE2 LYS 44 far 4 78 5 - 5.0-12.2 HB3 GLU 23 - HE3 LYS 61 far 4 75 5 - 4.9-10.0 HB3 GLU 23 - HE2 LYS 61 lone 1 86 25 6 4.2-8.9 ~4865=3, ~4867=2 QE MET 50 - HE3 LYS 44 far 0 78 0 - 5.5-12.2 HB2 GLU 28 - HE2 LYS 35 far 0 65 0 - 8.4-10.6 HB2 GLU 28 - HE3 LYS 35 far 0 65 0 - 8.7-11.4 HB3 MET 50 - HE2 LYS 44 far 0 69 0 - 9.1-15.7 HB3 MET 50 - HE3 LYS 44 far 0 70 0 - 9.1-15.4 Violated in 3 structures by 0.01 A. Peak 1857 from cnoeabs.peaks (2.16, 3.02, 42.02 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.0-5.0 4.9=69, ~1846=51...(34) HB3 LYS 35 + HE3 LYS 35 OK 100 100 100 100 2.9-4.8 4.9=69, ~1846=51...(34) HB2 GLU 58 - HE3 LYS 61 far 0 41 0 - 6.4-11.7 HB2 GLU 58 - HE2 LYS 61 far 0 49 0 - 7.3-12.9 HB3 GLU 58 - HE3 LYS 61 far 0 79 0 - 8.0-12.8 HB3 GLU 58 - HE2 LYS 61 far 0 90 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 1858 from cnoeabs.peaks (1.76, 3.02, 42.02 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 35 + HE3 LYS 35 OK 99 100 100 99 2.2-4.2 3.9=42, 1.8/1869=30...(28) * HG2 LYS 35 + HE2 LYS 35 OK 99 100 100 99 2.8-3.8 3.9=42, 1.8/1869=30...(28) HD2 LYS 35 + HE2 LYS 35 OK 82 83 100 100 2.2-3.0 3.0=97, 3.0/1869=21...(18) HD2 LYS 35 + HE3 LYS 35 OK 82 83 100 100 2.4-3.0 3.0=97, 3.0/1869=21...(18) Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.27, 3.02, 42.02 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 35 + HE3 LYS 35 OK 100 100 100 100 2.4-3.8 3.9=55, 1830/3.0=33...(43) * HG3 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.5-3.9 3.9=55, 1830/3.0=33...(43) HG13 ILE 39 - HE2 LYS 35 far 0 85 0 - 6.7-10.7 QG2 THR 26 - HE2 LYS 61 far 0 91 0 - 7.4-13.3 QG2 THR 26 - HE3 LYS 61 far 0 80 0 - 8.0-13.7 HG13 ILE 39 - HE3 LYS 35 far 0 85 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (1.74, 3.02, 42.02 ppm; 2.71 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 35 + HE2 LYS 35 OK 95 100 100 95 2.2-3.0 3.0=76, 3.0/1869=18...(18) HD2 LYS 35 + HE3 LYS 35 OK 95 100 100 95 2.4-3.0 3.0=76, 3.0/1869=18...(18) HG2 LYS 35 + HE2 LYS 35 OK 80 83 100 96 2.8-3.8 3.9=33, 1.8/1869=25...(28) HG2 LYS 35 + HE3 LYS 35 OK 68 83 85 96 2.2-4.2 3.9=33, 1.8/1869=25...(28) HB2 LEU 53 - HE2 LYS 61 far 0 66 0 - 9.3-15.3 HB2 LEU 53 - HE3 LYS 61 far 0 56 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (1.69, 3.02, 42.02 ppm; 2.44 A): 10 out of 26 assignments used, quality = 1.00: HD3 LYS 35 + HE3 LYS 35 OK 87 100 100 87 2.2-3.0 3.0=55, 3.0/1869=14...(18) * HD3 LYS 35 + HE2 LYS 35 OK 87 100 100 87 2.2-2.9 3.0=55, 3.0/1869=14...(18) HD3 LYS 44 + HE3 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD2 LYS 44 + HE3 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD3 LYS 44 + HE2 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD2 LYS 44 + HE2 LYS 44 OK 85 94 100 90 2.4-3.0 3.0=56, 3.0/2241=12...(39) HD3 LYS 61 + HE2 LYS 61 OK 81 90 100 89 2.3-3.0 2.9=58, 1.8/2822=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 81 90 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 68 79 100 85 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 68 79 100 85 2.5-3.0 2.9=58, 2822/1.8=9...(24) HB3 LYS 61 - HE3 LYS 61 poor 18 46 40 - 2.2-4.8 HB3 LYS 61 - HE2 LYS 61 poor 16 54 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 82 0 - 4.0-12.5 HD2 LYS 45 - HE3 LYS 44 far 0 78 0 - 4.8-11.9 HD3 LYS 45 - HE2 LYS 44 far 0 81 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 100 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 79 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 78 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 100 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 90 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 99 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 80 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 89 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 99 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 79 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 89 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1862 from cnoeabs.peaks (3.02, 3.02, 42.02 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 35 + HE3 LYS 35 OK 100 100 - 100 * HE2 LYS 35 + HE2 LYS 35 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 94 94 - 100 HE2 LYS 44 + HE2 LYS 44 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Peak 1863 from cnoeabs.peaks (3.02, 3.02, 42.02 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 35 + HE3 LYS 35 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 94 94 - 100 HE2 LYS 44 + HE2 LYS 44 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Reference assignment not found: HE3 LYS 35 - HE2 LYS 35 Peak 1864 from cnoeabs.peaks (8.35, 3.02, 42.02 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: H LYS 35 + HE2 LYS 35 OK 100 100 100 100 4.4-6.0 731/3.0=74, 728/3.9=73...(12) * H LYS 35 + HE3 LYS 35 OK 100 100 100 100 4.6-5.9 731/3.0=74, 728/3.9=73...(12) H GLY 64 - HE2 LYS 61 far 0 79 0 - 6.4-11.5 H GLY 64 - HE3 LYS 61 far 0 68 0 - 6.9-11.6 Violated in 3 structures by 0.01 A. Peak 1866 from cnoeabs.peaks (2.05, 3.02, 42.02 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: HB2 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.2-4.7 1846/3.0=67, 4.9=50...(32) * HB2 LYS 35 + HE3 LYS 35 OK 100 100 100 100 3.0-4.4 1846/3.0=67, 4.9=50...(32) QE MET 50 - HE2 LYS 44 far 4 78 5 - 5.0-12.2 HB3 GLU 23 - HE3 LYS 61 far 4 75 5 - 4.9-10.0 HB3 GLU 23 - HE2 LYS 61 lone 1 86 25 6 4.2-8.9 ~4865=3, ~4867=2 QE MET 50 - HE3 LYS 44 far 0 78 0 - 5.5-12.2 HB2 GLU 28 - HE2 LYS 35 far 0 65 0 - 8.4-10.6 HB2 GLU 28 - HE3 LYS 35 far 0 65 0 - 8.7-11.4 HB3 MET 50 - HE2 LYS 44 far 0 69 0 - 9.1-15.7 HB3 MET 50 - HE3 LYS 44 far 0 70 0 - 9.1-15.4 Violated in 3 structures by 0.01 A. Peak 1867 from cnoeabs.peaks (2.16, 3.02, 42.02 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.0-5.0 4.9=69, ~1846=51...(34) * HB3 LYS 35 + HE3 LYS 35 OK 100 100 100 100 2.9-4.8 4.9=69, ~1846=51...(34) HB2 GLU 58 - HE3 LYS 61 far 0 41 0 - 6.4-11.7 HB2 GLU 58 - HE2 LYS 61 far 0 49 0 - 7.3-12.9 HB3 GLU 58 - HE3 LYS 61 far 0 79 0 - 8.0-12.8 HB3 GLU 58 - HE2 LYS 61 far 0 90 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (1.76, 3.02, 42.02 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 35 + HE3 LYS 35 OK 99 100 100 99 2.2-4.2 3.9=42, 1.8/1869=30...(28) HG2 LYS 35 + HE2 LYS 35 OK 99 100 100 99 2.8-3.8 3.9=42, 1.8/1869=30...(28) HD2 LYS 35 + HE2 LYS 35 OK 82 83 100 100 2.2-3.0 3.0=97, 3.0/1869=21...(18) HD2 LYS 35 + HE3 LYS 35 OK 82 83 100 100 2.4-3.0 3.0=97, 3.0/1869=21...(18) Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (1.27, 3.02, 42.02 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 35 + HE3 LYS 35 OK 100 100 100 100 2.4-3.8 3.9=55, 1830/3.0=33...(43) HG3 LYS 35 + HE2 LYS 35 OK 100 100 100 100 2.5-3.9 3.9=55, 1830/3.0=33...(43) HG13 ILE 39 - HE2 LYS 35 far 0 85 0 - 6.7-10.7 QG2 THR 26 - HE2 LYS 61 far 0 91 0 - 7.4-13.3 QG2 THR 26 - HE3 LYS 61 far 0 80 0 - 8.0-13.7 HG13 ILE 39 - HE3 LYS 35 far 0 85 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 1870 from cnoeabs.peaks (1.74, 3.02, 42.02 ppm; 2.71 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 35 + HE2 LYS 35 OK 95 100 100 95 2.2-3.0 3.0=76, 3.0/1869=18...(18) * HD2 LYS 35 + HE3 LYS 35 OK 95 100 100 95 2.4-3.0 3.0=76, 3.0/1869=18...(18) HG2 LYS 35 + HE2 LYS 35 OK 80 83 100 96 2.8-3.8 3.9=33, 1.8/1869=25...(28) HG2 LYS 35 + HE3 LYS 35 OK 68 83 85 96 2.2-4.2 3.9=33, 1.8/1869=25...(28) HB2 LEU 53 - HE2 LYS 61 far 0 66 0 - 9.3-15.3 HB2 LEU 53 - HE3 LYS 61 far 0 56 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 1871 from cnoeabs.peaks (1.69, 3.02, 42.02 ppm; 2.44 A): 10 out of 26 assignments used, quality = 1.00: * HD3 LYS 35 + HE3 LYS 35 OK 87 100 100 87 2.2-3.0 3.0=55, 3.0/1869=14...(18) HD3 LYS 35 + HE2 LYS 35 OK 87 100 100 87 2.2-2.9 3.0=55, 3.0/1869=14...(18) HD3 LYS 44 + HE3 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD2 LYS 44 + HE3 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD3 LYS 44 + HE2 LYS 44 OK 85 94 100 90 2.3-3.0 3.0=56, 3.0/2241=12...(39) HD2 LYS 44 + HE2 LYS 44 OK 85 94 100 90 2.4-3.0 3.0=56, 3.0/2241=12...(39) HD3 LYS 61 + HE2 LYS 61 OK 81 90 100 89 2.3-3.0 2.9=58, 1.8/2822=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 81 90 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 68 79 100 85 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 68 79 100 85 2.5-3.0 2.9=58, 2822/1.8=9...(24) HB3 LYS 61 - HE3 LYS 61 poor 18 46 40 - 2.2-4.8 HB3 LYS 61 - HE2 LYS 61 poor 16 54 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 82 0 - 4.0-12.5 HD2 LYS 45 - HE3 LYS 44 far 0 78 0 - 4.8-11.9 HD3 LYS 45 - HE2 LYS 44 far 0 81 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 100 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 79 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 78 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 100 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 90 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 99 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 80 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 89 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 99 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 79 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 89 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.02, 3.02, 42.02 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 35 + HE3 LYS 35 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 94 94 - 100 HE2 LYS 44 + HE2 LYS 44 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Reference assignment not found: HE2 LYS 35 - HE3 LYS 35 Peak 1873 from cnoeabs.peaks (3.02, 3.02, 42.02 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 35 + HE3 LYS 35 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 94 94 - 100 HE2 LYS 44 + HE2 LYS 44 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Peak 1874 from cnoeabs.peaks (7.50, 4.13, 57.34 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HA GLN 36 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 33 - HA GLN 36 far 0 73 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (4.13, 4.13, 57.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 36 + HA GLN 36 OK 100 100 - 100 HA GLU 23 + HA GLU 23 OK 47 47 - 100 Peak 1876 from cnoeabs.peaks (2.11, 4.13, 57.34 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 36 + HA GLN 36 OK 100 100 100 100 2.4-2.6 3.0=95, 1.8/1877=45...(14) HG3 GLU 65 - HA GLU 23 far 0 31 0 - 6.8-10.3 HB2 GLN 19 - HA GLU 23 far 0 55 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (2.01, 4.13, 57.34 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 36 + HA GLN 36 OK 100 100 100 100 2.3-2.5 3.0=94, 1.8/1876=67...(16) HB2 GLU 23 + HA GLU 23 OK 51 51 100 100 2.4-2.6 3.0=97, 660/3.0=43...(14) HB VAL 25 - HA GLU 23 far 0 37 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 1878 from cnoeabs.peaks (2.42, 4.13, 57.34 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 36 + HA GLN 36 OK 100 100 100 100 3.8-4.0 1899=93, 1.8/1879=86...(17) HB3 ASP 56 - HA GLU 23 far 0 37 0 - 7.3-8.4 HE2 LYS 86 - HA GLN 36 far 0 68 0 - 9.5-12.5 Violated in 20 structures by 0.15 A. Peak 1879 from cnoeabs.peaks (2.30, 4.13, 57.34 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 36 + HA GLN 36 OK 100 100 100 100 3.5-3.7 1907=72, 1.8/1878=56...(13) Violated in 20 structures by 0.39 A. Peak 1882 from cnoeabs.peaks (7.50, 2.11, 29.64 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HB2 GLN 36 OK 100 100 100 100 3.6-3.6 736=100, 737/1.8=92...(14) H TYR 33 - HB2 GLN 36 far 0 73 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (4.13, 2.11, 29.64 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 36 + HB2 GLN 36 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (2.11, 2.11, 29.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 36 + HB2 GLN 36 OK 100 100 - 100 HB2 GLU 58 + HB2 GLU 58 OK 23 23 - 100 Peak 1885 from cnoeabs.peaks (2.01, 2.11, 29.64 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 36 + HB2 GLN 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (2.42, 2.11, 29.64 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 36 + HB2 GLN 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 56 - HB2 GLU 58 far 2 22 10 - 5.1-7.3 HE2 LYS 86 - HB2 GLN 36 far 0 68 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (2.30, 2.11, 29.64 ppm; 2.82 A): 2 out of 3 assignments used, quality = 0.98: * HG3 GLN 36 + HB2 GLN 36 OK 97 100 100 97 2.5-3.0 3.0=84, 1879/1876=38...(10) HG3 GLU 58 + HB2 GLU 58 OK 31 31 100 99 2.2-3.0 3.0=82, 2733/1.8=39...(15) HB3 LYS 86 - HB2 GLN 36 far 0 81 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (7.63, 2.11, 29.64 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HB2 GLN 36 OK 100 100 100 100 3.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (7.50, 2.01, 29.64 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HB3 GLN 36 OK 100 100 100 100 2.4-2.7 737=100, 736/1.8=84...(16) H TYR 33 - HB3 GLN 36 far 0 73 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (4.13, 2.01, 29.64 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 36 + HB3 GLN 36 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (2.11, 2.01, 29.64 ppm; 2.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + HB3 GLN 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (2.01, 2.01, 29.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 36 + HB3 GLN 36 OK 100 100 - 100 Peak 1894 from cnoeabs.peaks (2.42, 2.01, 29.64 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + HB3 GLN 36 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 86 - HB3 GLN 36 far 0 68 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (2.30, 2.01, 29.64 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 36 + HB3 GLN 36 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1897 from cnoeabs.peaks (7.63, 2.01, 29.64 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HB3 GLN 36 OK 100 100 100 100 2.0-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (7.50, 2.42, 33.99 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HG2 GLN 36 OK 100 100 100 100 2.5-3.4 738=100, 739/1.8=78...(19) H TYR 33 - HG2 GLN 36 far 0 73 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (4.13, 2.42, 33.99 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 36 + HG2 GLN 36 OK 100 100 100 100 3.8-4.0 1878=100, 1879/1.8=89...(17) HA ALA 78 - HG2 GLN 36 far 0 63 0 - 9.4-10.3 Violated in 20 structures by 0.06 A. Peak 1900 from cnoeabs.peaks (2.11, 2.42, 33.99 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + HG2 GLN 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (2.01, 2.42, 33.99 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 36 + HG2 GLN 36 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (2.42, 2.42, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 36 + HG2 GLN 36 OK 100 100 - 100 Peak 1903 from cnoeabs.peaks (2.30, 2.42, 33.99 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 36 + HG2 GLN 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HG2 GLN 36 far 0 81 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (6.78, 2.42, 33.99 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 36 + HG2 GLN 36 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (7.63, 2.42, 33.99 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HG2 GLN 36 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (7.50, 2.30, 33.99 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HG3 GLN 36 OK 100 100 100 100 1.8-3.6 739=100, 738/1.8=86...(16) H TYR 33 - HG3 GLN 36 far 0 73 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (4.13, 2.30, 33.99 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 36 + HG3 GLN 36 OK 100 100 100 100 3.5-3.7 1879=100, 1878/1.8=69...(13) HA ALA 78 - HG3 GLN 36 far 0 63 0 - 9.2-11.5 Violated in 16 structures by 0.03 A. Peak 1908 from cnoeabs.peaks (2.11, 2.30, 33.99 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 36 + HG3 GLN 36 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (2.01, 2.30, 33.99 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 36 + HG3 GLN 36 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1910 from cnoeabs.peaks (2.42, 2.30, 33.99 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 36 + HG3 GLN 36 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 86 - HG3 GLN 36 far 0 68 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (2.30, 2.30, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 36 + HG3 GLN 36 OK 100 100 - 100 Peak 1912 from cnoeabs.peaks (6.78, 2.30, 33.99 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 36 + HG3 GLN 36 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (7.63, 2.30, 33.99 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 36 + HG3 GLN 36 OK 100 100 100 100 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (7.81, 4.23, 58.08 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HA ILE 37 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (4.23, 4.23, 58.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 37 + HA ILE 37 OK 100 100 - 100 HA LYS 45 + HA LYS 45 OK 61 61 - 100 Peak 1916 from cnoeabs.peaks (1.85, 4.23, 58.08 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * HB ILE 37 + HA ILE 37 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LYS 44 + HA LYS 45 OK 28 76 75 49 4.0-5.7 189/3.0=20, ~192=16...(4) HB3 LYS 44 + HA LYS 45 OK 27 74 75 49 3.9-5.8 189/3.0=20, ~192=16...(4) HB2 PRO 74 - HA ILE 37 far 0 87 0 - 9.0-9.9 HD3 LYS 77 - HA ILE 37 far 0 96 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (0.85, 4.23, 58.08 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 37 + HA ILE 37 OK 100 100 100 100 2.7-2.8 3.2=100 QG2 THR 42 - HA LYS 45 far 0 45 0 - 6.6-7.3 QG2 ILE 16 - HA ILE 37 far 0 85 0 - 9.1-9.6 QG1 VAL 30 - HA ILE 37 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (1.36, 4.23, 58.08 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 37 + HA ILE 37 OK 100 100 100 100 2.4-2.7 1936=100, 2.1/1950=90...(19) Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (1.18, 4.23, 58.08 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 37 + HA ILE 37 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.35, 4.23, 58.08 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 37 + HA ILE 37 OK 100 100 100 100 2.0-2.3 1950=100, 2.1/1936=45...(21) Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (7.81, 1.85, 40.08 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 37 + HB ILE 37 OK 100 100 100 100 2.1-2.2 744=100, 745/2.1=69...(19) H THR 99 - HB ILE 16 far 0 63 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (4.23, 1.85, 40.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 37 + HB ILE 37 OK 100 100 100 100 2.9-3.0 3.0=100 HA TYR 33 - HB ILE 37 far 0 71 0 - 7.0-7.8 HA VAL 68 - HB ILE 16 far 0 45 0 - 7.2-7.8 HB THR 99 - HB ILE 16 far 0 40 0 - 9.5-11.5 HA VAL 68 - HB ILE 37 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (1.85, 1.85, 40.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 37 + HB ILE 37 OK 100 100 - 100 HB ILE 16 + HB ILE 16 OK 62 62 - 100 Peak 1924 from cnoeabs.peaks (0.85, 1.85, 40.08 ppm; 3.08 A): 3 out of 14 assignments used, quality = 1.00: * QG2 ILE 37 + HB ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 16 + HB ILE 16 OK 47 47 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HB ILE 16 OK 43 62 75 93 3.9-5.0 3.2/6527=24, ~4586=20...(24) QG1 VAL 18 - HB ILE 16 far 0 44 0 - 5.6-6.4 QG1 VAL 30 - HB ILE 16 far 0 60 0 - 6.9-7.9 QG2 ILE 16 - HB ILE 37 far 0 85 0 - 7.1-7.6 QG2 ILE 37 - HB ILE 16 far 0 63 0 - 7.1-7.8 QG1 VAL 30 - HB ILE 37 far 0 99 0 - 7.5-8.4 QD1 ILE 51 - HB ILE 37 far 0 76 0 - 8.5-9.2 QD1 ILE 51 - HB ILE 16 far 0 40 0 - 8.5-9.6 QG1 VAL 18 - HB ILE 37 far 0 81 0 - 8.6-9.2 QG2 ILE 80 - HB ILE 37 far 0 100 0 - 8.7-9.2 QG2 VAL 30 - HB ILE 16 far 0 63 0 - 9.1-9.9 QG2 VAL 30 - HB ILE 37 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (1.36, 1.85, 40.08 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 37 + HB ILE 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB VAL 68 + HB ILE 16 OK 30 60 50 98 4.7-5.4 6120/3.0=49, 7169/4.0=40...(14) HB VAL 68 - HB ILE 37 far 0 99 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (1.18, 1.85, 40.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 37 + HB ILE 37 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 THR 15 - HB ILE 16 far 2 42 5 - 5.0-5.6 HG13 ILE 37 - HB ILE 16 far 0 63 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1927 from cnoeabs.peaks (0.35, 1.85, 40.08 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 37 + HB ILE 37 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 80 + HB ILE 16 OK 50 51 100 98 2.2-3.3 ~4588=37, ~4586=34...(20) QD1 ILE 37 - HB ILE 16 far 0 63 0 - 8.1-9.5 HG13 ILE 80 - HB ILE 37 far 0 90 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (7.81, 0.85, 19.06 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 37 + QG2 ILE 37 OK 100 100 100 100 3.5-3.6 745=100, 744/2.1=72...(21) H THR 99 - QG2 ILE 16 far 0 56 0 - 5.0-7.3 H ILE 37 - QG2 ILE 16 far 0 56 0 - 8.9-9.4 Violated in 20 structures by 0.20 A. Peak 1929 from cnoeabs.peaks (4.23, 0.85, 19.06 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 37 + QG2 ILE 37 OK 100 100 100 100 2.7-2.8 3.2=100 HA VAL 68 - QG2 ILE 16 far 0 40 0 - 5.9-7.0 HB THR 99 - QG2 ILE 16 far 0 36 0 - 7.1-9.6 HA TYR 33 - QG2 ILE 37 far 0 71 0 - 7.9-8.5 HA VAL 68 - QG2 ILE 37 far 0 83 0 - 8.5-10.0 HA ILE 37 - QG2 ILE 16 far 0 56 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (1.85, 0.85, 19.06 ppm; 2.82 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 37 + QG2 ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 16 + QG2 ILE 16 OK 56 56 100 100 2.1-2.1 2.1=100 HD3 LYS 77 - QG2 ILE 16 far 0 50 0 - 5.3-6.8 HD3 LYS 77 - QG2 ILE 37 far 0 96 0 - 5.6-8.2 HB2 PRO 74 - QG2 ILE 37 far 0 87 0 - 5.7-6.5 HB ILE 37 - QG2 ILE 16 far 0 56 0 - 7.1-7.6 HB ILE 16 - QG2 ILE 37 far 0 100 0 - 7.1-7.8 HB2 PRO 74 - QG2 ILE 16 far 0 43 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (0.85, 0.85, 19.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 37 + QG2 ILE 37 OK 100 100 - 100 QG2 ILE 16 + QG2 ILE 16 OK 41 41 - 100 Peak 1932 from cnoeabs.peaks (1.36, 0.85, 19.06 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 37 + QG2 ILE 37 OK 100 100 100 100 3.2-3.2 3.2=86, 2.1/1952=58...(22) HB VAL 68 - QG2 ILE 16 poor 19 54 35 - 4.0-5.0 HB VAL 68 - QG2 ILE 37 far 0 99 0 - 6.5-7.7 HG12 ILE 37 - QG2 ILE 16 far 0 56 0 - 8.1-8.7 Violated in 20 structures by 0.17 A. Peak 1933 from cnoeabs.peaks (1.18, 0.85, 19.06 ppm; 3.18 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 37 + QG2 ILE 37 OK 100 100 100 100 2.3-2.5 3.2=99, 1.8/1932=73...(26) QG2 THR 15 + QG2 ILE 16 OK 29 37 100 78 4.1-4.6 24/4.0=28, 7012/7017=26...(12) HG13 ILE 37 - QG2 ILE 16 far 0 56 0 - 6.6-7.4 HB3 LYS 41 - QG2 ILE 16 far 0 44 0 - 8.1-9.3 QG2 THR 15 - QG2 ILE 37 far 0 78 0 - 8.3-9.4 HB3 LYS 41 - QG2 ILE 37 far 0 89 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (0.35, 0.85, 19.06 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 37 + QG2 ILE 37 OK 100 100 100 100 1.9-2.0 1952=92, 2.1/1932=65...(31) HG13 ILE 80 + QG2 ILE 16 OK 44 45 100 97 2.4-3.1 2.1/3390=35, 3383=29...(24) QD1 ILE 37 - QG2 ILE 16 far 0 56 0 - 6.2-7.3 HG13 ILE 80 - QG2 ILE 37 far 0 90 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (7.81, 1.36, 29.44 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HG12 ILE 37 OK 100 100 100 100 3.0-3.2 746=100, 747/1.8=83...(13) Violated in 0 structures by 0.00 A. Peak 1936 from cnoeabs.peaks (4.23, 1.36, 29.44 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 37 + HG12 ILE 37 OK 100 100 100 100 2.4-2.7 1918=95, 1950/2.1=88...(19) HA TYR 33 - HG12 ILE 37 far 0 71 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (1.85, 1.36, 29.44 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 37 + HG12 ILE 37 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 77 - HG12 ILE 37 far 0 96 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1938 from cnoeabs.peaks (0.85, 1.36, 29.44 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 37 + HG12 ILE 37 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 16 - HG12 ILE 37 far 0 85 0 - 8.1-8.7 QG2 ILE 80 - HG12 ILE 37 far 0 100 0 - 8.6-8.9 QG1 VAL 30 - HG12 ILE 37 far 0 99 0 - 8.7-9.7 QG1 VAL 18 - HG12 ILE 37 far 0 81 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1939 from cnoeabs.peaks (1.36, 1.36, 29.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 37 + HG12 ILE 37 OK 100 100 - 100 Peak 1940 from cnoeabs.peaks (1.18, 1.36, 29.44 ppm; 2.61 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 37 + HG12 ILE 37 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (0.35, 1.36, 29.44 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 37 + HG12 ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 80 - HG12 ILE 37 far 0 90 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (7.81, 1.18, 29.44 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HG13 ILE 37 OK 100 100 100 100 3.9-4.2 747=100, 746/1.8=82...(14) Violated in 18 structures by 0.13 A. Peak 1943 from cnoeabs.peaks (4.23, 1.18, 29.44 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 37 + HG13 ILE 37 OK 100 100 100 100 3.5-3.6 1950/2.1=89, 4.0=81...(21) HA TYR 33 - HG13 ILE 37 far 0 71 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (1.85, 1.18, 29.44 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 37 + HG13 ILE 37 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 LYS 77 - HG13 ILE 37 far 0 96 0 - 7.1-10.5 HB ILE 16 - HG13 ILE 37 far 0 100 0 - 8.4-9.3 HB2 PRO 74 - HG13 ILE 37 far 0 87 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1945 from cnoeabs.peaks (0.85, 1.18, 29.44 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 37 + HG13 ILE 37 OK 100 100 100 100 2.3-2.5 3.2=100 QG2 ILE 16 - HG13 ILE 37 far 0 85 0 - 6.6-7.4 QG2 ILE 80 - HG13 ILE 37 far 0 100 0 - 7.3-7.6 QG1 VAL 30 - HG13 ILE 37 far 0 99 0 - 8.0-9.4 QG1 VAL 18 - HG13 ILE 37 far 0 81 0 - 8.1-9.1 QD1 ILE 51 - HG13 ILE 37 far 0 76 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1946 from cnoeabs.peaks (1.36, 1.18, 29.44 ppm; 2.52 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 37 + HG13 ILE 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 68 - HG13 ILE 37 far 0 99 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (1.18, 1.18, 29.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 37 + HG13 ILE 37 OK 100 100 - 100 Peak 1948 from cnoeabs.peaks (0.35, 1.18, 29.44 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 37 + HG13 ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 80 - HG13 ILE 37 far 0 90 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (7.81, 0.35, 11.68 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + QD1 ILE 37 OK 100 100 100 100 3.9-4.2 748=100, 3.0/1950=79...(15) Violated in 19 structures by 0.11 A. Peak 1950 from cnoeabs.peaks (4.23, 0.35, 11.68 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 37 + QD1 ILE 37 OK 100 100 100 100 2.0-2.3 1920=82, 1936/2.1=39...(21) HA TYR 33 - QD1 ILE 37 far 0 71 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (1.85, 0.35, 11.68 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 37 + QD1 ILE 37 OK 100 100 100 100 3.2-3.2 3.2=100 HD3 LYS 77 - QD1 ILE 37 far 0 96 0 - 5.6-9.0 HB2 PRO 74 - QD1 ILE 37 far 0 87 0 - 6.9-7.4 HB ILE 16 - QD1 ILE 37 far 0 100 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (0.85, 0.35, 11.68 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 37 + QD1 ILE 37 OK 100 100 100 100 1.9-2.0 3.3=95, 1932/2.1=68...(31) QG2 ILE 16 - QD1 ILE 37 far 0 85 0 - 6.2-7.3 QG2 ILE 80 - QD1 ILE 37 far 0 100 0 - 6.6-7.2 QG1 VAL 18 - QD1 ILE 37 far 0 81 0 - 8.3-9.3 QG1 VAL 30 - QD1 ILE 37 far 0 99 0 - 8.3-9.4 QD1 ILE 51 - QD1 ILE 37 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (1.36, 0.35, 11.68 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 37 + QD1 ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 68 - QD1 ILE 37 far 0 99 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 1954 from cnoeabs.peaks (1.18, 0.35, 11.68 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 37 + QD1 ILE 37 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 15 - QD1 ILE 37 far 0 78 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (0.35, 0.35, 11.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 37 + QD1 ILE 37 OK 100 100 - 100 Peak 1956 from cnoeabs.peaks (7.34, 3.92, 44.58 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 38 + HA2 GLY 38 OK 100 100 100 100 2.9-2.9 3.0=100 HZ2 TRP 82 - HA2 GLY 38 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (3.92, 3.92, 44.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 38 + HA2 GLY 38 OK 100 100 - 100 Peak 1958 from cnoeabs.peaks (4.08, 3.92, 44.58 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 38 + HA2 GLY 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 39 - HA2 GLY 38 far 0 99 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (7.34, 4.08, 44.58 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 38 + HA3 GLY 38 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (3.92, 4.08, 44.58 ppm; 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 38 + HA3 GLY 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 31 - HA3 GLY 38 far 0 57 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (4.08, 4.08, 44.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 38 + HA3 GLY 38 OK 100 100 - 100 Peak 1962 from cnoeabs.peaks (8.12, 4.09, 61.40 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 39 + HA ILE 39 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 79 - HA ILE 39 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (4.09, 4.09, 61.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 39 + HA ILE 39 OK 100 100 - 100 Peak 1964 from cnoeabs.peaks (1.82, 4.09, 61.40 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 39 + HA ILE 39 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (0.89, 4.09, 61.40 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 39 + HA ILE 39 OK 100 100 100 100 2.4-2.4 3.2=84, 4152/161=47...(31) QD1 ILE 39 + HA ILE 39 OK 65 65 100 99 3.7-3.7 2.1/1991=53, 1998=41...(24) QD1 ILE 51 - HA ILE 39 far 0 93 0 - 8.3-8.7 QG2 THR 42 - HA ILE 39 far 0 97 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (1.69, 4.09, 61.40 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 39 + HA ILE 39 OK 100 100 100 100 3.2-3.2 3.8=71, 1.8/1991=71...(23) HB ILE 40 + HA ILE 39 OK 95 97 100 97 4.5-4.6 761/161=63, 5412=45...(10) HD3 LYS 35 - HA ILE 39 far 0 99 0 - 6.6-8.4 QB ALA 79 - HA ILE 39 far 0 73 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (1.28, 4.09, 61.40 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 39 + HA ILE 39 OK 100 100 100 100 2.4-2.4 1991=100, 2.1/1998=71...(21) HG3 LYS 35 - HA ILE 39 far 0 85 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (0.91, 4.09, 61.40 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 39 + HA ILE 39 OK 100 100 100 100 3.7-3.7 1998=84, 2.1/1991=59...(25) QG2 ILE 39 + HA ILE 39 OK 65 65 100 100 2.4-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (8.12, 1.82, 38.41 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + HB ILE 39 OK 100 100 100 100 2.5-2.6 754=100, 756/2.9=58...(21) Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (4.09, 1.82, 38.41 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 39 + HB ILE 39 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 38 + HB ILE 39 OK 98 99 100 99 4.8-5.0 4149/754=66, 1.8/5365=39...(14) HA LYS 41 - HB ILE 39 far 0 60 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (1.82, 1.82, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 39 + HB ILE 39 OK 100 100 - 100 Peak 1972 from cnoeabs.peaks (0.89, 1.82, 38.41 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 39 + HB ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 39 + HB ILE 39 OK 64 65 100 98 2.5-2.6 3.2=70, ~1981=25...(21) QG2 THR 42 - HB ILE 39 far 0 97 0 - 9.0-9.5 QD1 ILE 51 - HB ILE 39 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (1.69, 1.82, 38.41 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 39 + HB ILE 39 OK 100 100 100 100 2.4-2.4 2.9=100 HB ILE 40 - HB ILE 39 far 0 97 0 - 6.3-6.4 QB ALA 79 - HB ILE 39 far 0 73 0 - 8.7-9.1 HD3 LYS 35 - HB ILE 39 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (1.28, 1.82, 38.41 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 39 + HB ILE 39 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 LYS 35 - HB ILE 39 far 0 85 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (0.91, 1.82, 38.41 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 39 + HB ILE 39 OK 100 100 100 100 2.5-2.6 1999=84, 1998/3.0=42...(21) QG2 ILE 39 + HB ILE 39 OK 65 65 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1976 from cnoeabs.peaks (8.12, 0.89, 17.20 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 39 + QG2 ILE 39 OK 100 100 100 100 3.8-3.8 754/2.1=86, 4.0=79...(20) H ALA 79 - QG2 ILE 39 far 0 100 0 - 9.9-10.7 Violated in 20 structures by 0.08 A. Peak 1977 from cnoeabs.peaks (4.09, 0.89, 17.20 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 39 + QG2 ILE 39 OK 100 100 100 100 2.4-2.4 3.2=78, 161/4152=45...(31) HA LYS 41 + QG2 ILE 39 OK 26 60 100 43 4.0-4.2 7081/6273=15, 5459=11...(6) HA3 GLY 38 - QG2 ILE 39 far 0 99 0 - 5.6-5.6 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (1.82, 0.89, 17.20 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 39 + QG2 ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 74 - QG2 ILE 39 far 0 92 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (0.89, 0.89, 17.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 39 + QG2 ILE 39 OK 100 100 - 100 Peak 1980 from cnoeabs.peaks (1.69, 0.89, 17.20 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 39 + QG2 ILE 39 OK 100 100 100 100 3.2-3.2 3.2=93, 1.8/1981=68...(23) HB ILE 40 + QG2 ILE 39 OK 86 97 100 88 4.1-4.3 761/4152=47, 5412/3.2=29...(11) HD3 LYS 35 - QG2 ILE 39 far 0 99 0 - 6.9-8.9 QB ALA 79 - QG2 ILE 39 far 0 73 0 - 8.1-8.5 HD3 LYS 44 - QG2 ILE 39 far 0 97 0 - 9.3-12.5 HD2 LYS 44 - QG2 ILE 39 far 0 97 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.28, 0.89, 17.20 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 39 + QG2 ILE 39 OK 100 100 100 100 2.5-2.5 3.2=96, 1.8/1986=47...(23) HG3 LYS 35 - QG2 ILE 39 far 0 85 0 - 6.7-7.6 HG12 ILE 16 - QG2 ILE 39 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (0.91, 0.89, 17.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QG2 ILE 39 + QG2 ILE 39 OK 65 65 - 100 Reference assignment not found: QD1 ILE 39 - QG2 ILE 39 Peak 1983 from cnoeabs.peaks (8.12, 1.69, 27.57 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + HG12 ILE 39 OK 100 100 100 100 2.5-2.6 756=100, 757/1.8=70...(18) Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (4.09, 1.69, 27.57 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 39 + HG12 ILE 39 OK 100 100 100 100 3.2-3.2 3.8=74, 1991/1.8=73...(23) HA3 GLY 38 + HG12 ILE 39 OK 97 99 100 98 4.4-4.6 4149/756=54, 1.8/5341=38...(12) HA LYS 41 - HG12 ILE 39 far 0 60 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.82, 1.69, 27.57 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 39 + HG12 ILE 39 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 PRO 74 - HG12 ILE 39 far 0 92 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (0.89, 1.69, 27.57 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 39 + HG12 ILE 39 OK 99 100 100 99 3.2-3.2 3.2=71, 1981/1.8=58...(22) QD1 ILE 39 + HG12 ILE 39 OK 65 65 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (1.69, 1.69, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 39 + HG12 ILE 39 OK 100 100 - 100 Peak 1988 from cnoeabs.peaks (1.28, 1.69, 27.57 ppm; 2.43 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 39 + HG12 ILE 39 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 35 - HG12 ILE 39 far 0 85 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1989 from cnoeabs.peaks (0.91, 1.69, 27.57 ppm; 2.80 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 39 + HG12 ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 39 + HG12 ILE 39 OK 64 65 100 98 3.2-3.2 3.2=67, 1981/1.8=33...(20) Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (8.12, 1.28, 27.57 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + HG13 ILE 39 OK 100 100 100 100 3.4-3.5 757=100, 756/1.8=81...(16) Violated in 11 structures by 0.01 A. Peak 1991 from cnoeabs.peaks (4.09, 1.28, 27.57 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 39 + HG13 ILE 39 OK 100 100 100 100 2.4-2.4 1967=85, 1998/2.1=65...(21) HA3 GLY 38 - HG13 ILE 39 far 0 99 0 - 5.2-5.4 HA LYS 41 - HG13 ILE 39 far 0 60 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (1.82, 1.28, 27.57 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 39 + HG13 ILE 39 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (0.89, 1.28, 27.57 ppm; 2.84 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 39 + HG13 ILE 39 OK 99 100 100 99 2.5-2.5 1981=73, 1986/1.8=39...(22) QD1 ILE 39 + HG13 ILE 39 OK 65 65 100 100 2.1-2.1 2.1=100 QG2 THR 42 - HG13 ILE 39 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.69, 1.28, 27.57 ppm; 2.43 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 39 + HG13 ILE 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 40 - HG13 ILE 39 far 0 97 0 - 6.6-6.8 HD3 LYS 35 - HG13 ILE 39 far 0 99 0 - 7.5-9.7 QB ALA 79 - HG13 ILE 39 far 0 73 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (1.28, 1.28, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 39 + HG13 ILE 39 OK 100 100 - 100 Peak 1996 from cnoeabs.peaks (0.91, 1.28, 27.57 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 39 + HG13 ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 39 + HG13 ILE 39 OK 64 65 100 98 2.5-2.5 3.2=68, 3.2/1991=34...(20) Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (8.12, 0.91, 12.01 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 39 + QD1 ILE 39 OK 100 100 100 100 3.9-4.0 756/2.1=85, 757/2.1=80...(17) Violated in 20 structures by 0.16 A. Peak 1998 from cnoeabs.peaks (4.09, 0.91, 12.01 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 39 + QD1 ILE 39 OK 100 100 100 100 3.7-3.7 1991/2.1=66, 1968=60...(25) HA3 GLY 38 - QD1 ILE 39 far 0 99 0 - 5.7-5.8 HA LYS 41 - QD1 ILE 39 far 0 60 0 - 6.5-6.7 Violated in 20 structures by 0.30 A. Peak 1999 from cnoeabs.peaks (1.82, 0.91, 12.01 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 39 + QD1 ILE 39 OK 100 100 100 100 2.5-2.6 3.2=99, 3.0/1998=47...(22) HB2 PRO 74 - QD1 ILE 39 far 0 92 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (0.89, 0.91, 12.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 ILE 39 + QD1 ILE 39 OK 65 65 - 100 Reference assignment not found: QG2 ILE 39 - QD1 ILE 39 Peak 2001 from cnoeabs.peaks (1.69, 0.91, 12.01 ppm; 2.85 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 39 + QD1 ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 40 - QD1 ILE 39 far 0 97 0 - 6.7-6.8 HD3 LYS 35 - QD1 ILE 39 far 0 99 0 - 7.9-10.0 QB ALA 79 - QD1 ILE 39 far 0 73 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.28, 0.91, 12.01 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 39 + QD1 ILE 39 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 35 - QD1 ILE 39 far 0 85 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (0.91, 0.91, 12.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 39 + QD1 ILE 39 OK 100 100 - 100 Peak 2004 from cnoeabs.peaks (8.71, 3.79, 61.01 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 40 + HA ILE 40 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 31 - HA ILE 40 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (3.79, 3.79, 61.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + HA ILE 40 OK 100 100 - 100 Peak 2006 from cnoeabs.peaks (1.68, 3.79, 61.01 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 40 + HA ILE 40 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 39 - HA ILE 40 far 0 97 0 - 6.7-6.7 QB ALA 79 - HA ILE 40 far 0 93 0 - 6.9-7.5 HD3 LYS 35 - HA ILE 40 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (0.82, 3.79, 61.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 40 + HA ILE 40 OK 100 100 100 100 2.4-2.5 3.2=100 QG2 ILE 16 - HA ILE 40 far 0 93 0 - 7.5-8.5 QG1 VAL 30 - HA ILE 40 far 0 71 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (1.64, 3.79, 61.01 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 40 + HA ILE 40 OK 100 100 100 100 2.7-2.9 3.8=95, 2027/3.0=80...(23) HD3 LYS 41 + HA ILE 40 OK 52 93 75 74 4.0-7.2 3.8/5432=36, 5.8/168=25...(7) HD2 LYS 41 - HA ILE 40 far 0 93 0 - 5.4-7.6 HB2 MET 50 - HA ILE 40 far 0 97 0 - 5.9-6.4 QB ALA 79 - HA ILE 40 far 0 63 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (0.53, 3.79, 61.01 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + HA ILE 40 OK 100 100 100 100 2.5-2.7 3.8=91, 2.1/2040=67...(23) Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (0.75, 3.79, 61.01 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 40 + HA ILE 40 OK 100 100 100 100 3.8-3.9 2040=100, 2041/3.0=78...(22) Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (8.71, 1.68, 37.87 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 40 + HB ILE 40 OK 100 100 100 100 2.5-2.6 761=100, 2018/2.1=65...(12) H ALA 31 - HB ILE 40 far 0 99 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (3.79, 1.68, 37.87 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + HB ILE 40 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (1.68, 1.68, 37.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 40 + HB ILE 40 OK 100 100 - 100 Peak 2014 from cnoeabs.peaks (0.82, 1.68, 37.87 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 40 + HB ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 30 - HB ILE 40 far 0 71 0 - 6.7-7.3 QG2 ILE 16 - HB ILE 40 far 0 93 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.64, 1.68, 37.87 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 40 + HB ILE 40 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 MET 50 - HB ILE 40 far 0 97 0 - 6.3-6.9 HD3 LYS 41 - HB ILE 40 far 0 93 0 - 6.4-8.1 QB ALA 79 - HB ILE 40 far 0 63 0 - 7.7-8.5 HD2 LYS 41 - HB ILE 40 far 0 93 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (0.53, 1.68, 37.87 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + HB ILE 40 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (0.75, 1.68, 37.87 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 40 + HB ILE 40 OK 100 100 100 100 2.2-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2018 from cnoeabs.peaks (8.71, 0.82, 16.23 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 40 + QG2 ILE 40 OK 100 100 100 100 3.8-3.8 761/2.1=76, 762=65...(14) H ALA 31 - QG2 ILE 40 far 0 99 0 - 5.0-5.6 Violated in 20 structures by 0.44 A. Peak 2019 from cnoeabs.peaks (3.79, 0.82, 16.23 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + QG2 ILE 40 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (1.68, 0.82, 16.23 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 40 + QG2 ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 79 - QG2 ILE 40 far 0 93 0 - 6.3-7.0 HD3 LYS 35 - QG2 ILE 40 far 0 100 0 - 7.0-7.9 HG12 ILE 39 - QG2 ILE 40 far 0 97 0 - 7.7-7.8 HG12 ILE 27 - QG2 ILE 40 far 0 73 0 - 8.5-8.9 HD3 LYS 44 - QG2 ILE 40 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (0.82, 0.82, 16.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 40 + QG2 ILE 40 OK 100 100 - 100 Peak 2022 from cnoeabs.peaks (1.64, 0.82, 16.23 ppm; 3.20 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 40 + QG2 ILE 40 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 MET 50 + QG2 ILE 40 OK 94 97 100 96 3.5-3.9 813/5385=42, 5663=35...(16) HD3 LYS 41 + QG2 ILE 40 OK 44 93 75 63 4.0-5.7 3.8/5462=22, 5.8/170=16...(11) HD2 LYS 41 - QG2 ILE 40 far 0 93 0 - 5.5-6.7 QB ALA 79 - QG2 ILE 40 far 0 63 0 - 6.3-7.0 HG12 ILE 27 - QG2 ILE 40 far 0 87 0 - 8.5-8.9 HB VAL 18 - QG2 ILE 40 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (0.53, 0.82, 16.23 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + QG2 ILE 40 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (0.75, 0.82, 16.23 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 40 + QG2 ILE 40 OK 100 100 100 100 2.1-2.3 2042=86, 2041/2.1=53...(25) QD1 LEU 53 - QG2 ILE 40 far 0 83 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (8.71, 1.64, 28.46 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 40 + HG12 ILE 40 OK 100 100 100 100 2.7-2.9 763=100, 761/2027=77...(13) H ALA 31 - HG12 ILE 27 far 0 56 0 - 6.6-7.0 H ALA 31 - HG12 ILE 40 far 0 99 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (3.79, 1.64, 28.46 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + HG12 ILE 40 OK 100 100 100 100 2.7-2.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2027 from cnoeabs.peaks (1.68, 1.64, 28.46 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.93: * HB ILE 40 + HG12 ILE 40 OK 93 100 100 93 2.5-2.6 3.0=50, 2041/2.1=42...(13) QB ALA 79 - HG12 ILE 40 far 0 93 0 - 5.7-6.4 HG12 ILE 39 - HG12 ILE 40 far 0 97 0 - 6.6-6.8 HD3 LYS 35 - HG12 ILE 40 far 0 100 0 - 6.7-7.7 Violated in 20 structures by 0.17 A. Peak 2028 from cnoeabs.peaks (0.82, 1.64, 28.46 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 40 + HG12 ILE 40 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 25 - HG12 ILE 27 far 0 58 0 - 5.3-6.6 QG1 VAL 25 - HG12 ILE 27 far 0 36 0 - 5.5-6.4 QD2 LEU 62 - HG12 ILE 27 far 0 39 0 - 6.0-6.7 QG1 VAL 30 - HG12 ILE 27 far 0 34 0 - 6.4-7.1 QG1 VAL 30 - HG12 ILE 40 far 0 71 0 - 6.6-7.1 QG2 ILE 16 - HG12 ILE 40 far 0 93 0 - 7.6-8.8 QG2 ILE 40 - HG12 ILE 27 far 0 58 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (1.64, 1.64, 28.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 40 + HG12 ILE 40 OK 100 100 - 100 HG12 ILE 27 + HG12 ILE 27 OK 45 45 - 100 Peak 2030 from cnoeabs.peaks (0.53, 1.64, 28.46 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + HG12 ILE 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (0.75, 1.64, 28.46 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 40 + HG12 ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 53 + HG12 ILE 27 OK 41 42 100 97 2.0-2.9 4975/1.8=61, 4979/2.1=30...(15) QD1 ILE 40 - HG12 ILE 27 far 0 58 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (8.71, 0.53, 28.46 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 40 + HG13 ILE 40 OK 100 100 100 100 4.0-4.1 764=100, 763/1.8=88...(13) H ALA 31 - HG13 ILE 40 far 0 99 0 - 6.6-7.0 Violated in 20 structures by 0.25 A. Peak 2033 from cnoeabs.peaks (3.79, 0.53, 28.46 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 40 + HG13 ILE 40 OK 100 100 100 100 2.5-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (1.68, 0.53, 28.46 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 40 + HG13 ILE 40 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 79 - HG13 ILE 40 far 0 93 0 - 5.4-6.2 HG12 ILE 39 - HG13 ILE 40 far 0 97 0 - 7.9-8.3 HD3 LYS 35 - HG13 ILE 40 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2035 from cnoeabs.peaks (0.82, 0.53, 28.46 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 40 + HG13 ILE 40 OK 100 100 100 100 2.2-2.3 3.2=100 QG1 VAL 30 - HG13 ILE 40 far 0 71 0 - 5.6-6.3 QG2 ILE 16 - HG13 ILE 40 far 0 93 0 - 6.6-7.7 QD1 ILE 93 - HG13 ILE 40 far 0 63 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2036 from cnoeabs.peaks (1.64, 0.53, 28.46 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 40 + HG13 ILE 40 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 79 - HG13 ILE 40 far 0 63 0 - 5.4-6.2 HD3 LYS 41 - HG13 ILE 40 far 0 93 0 - 5.9-9.2 HB2 MET 50 - HG13 ILE 40 far 0 97 0 - 6.6-7.2 HD2 LYS 41 - HG13 ILE 40 far 0 93 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (0.53, 0.53, 28.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + HG13 ILE 40 OK 100 100 - 100 Peak 2038 from cnoeabs.peaks (0.75, 0.53, 28.46 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 40 + HG13 ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (8.71, 0.75, 13.50 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 40 + QD1 ILE 40 OK 100 100 100 100 3.5-3.9 763/2.1=72, 765=71...(12) H ALA 31 + QD1 ILE 40 OK 99 99 100 100 4.0-4.2 703/5440=68, 3.0/5426=65...(22) Violated in 9 structures by 0.01 A. Peak 2040 from cnoeabs.peaks (3.79, 0.75, 13.50 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 40 + QD1 ILE 40 OK 100 100 100 100 3.8-3.9 2010=81, 3.0/2041=71...(22) HA LYS 77 - QD1 ILE 40 far 0 100 0 - 10.0-11.2 Violated in 20 structures by 0.14 A. Peak 2041 from cnoeabs.peaks (1.68, 0.75, 13.50 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 40 + QD1 ILE 40 OK 100 100 100 100 2.2-2.4 2027/2.1=71, 3.2=70...(16) HD3 LYS 35 - QD1 ILE 40 far 0 100 0 - 4.6-5.3 QB ALA 79 - QD1 ILE 40 far 0 93 0 - 4.9-5.7 HG12 ILE 39 - QD1 ILE 40 far 0 97 0 - 7.2-7.5 HG12 ILE 27 - QD1 ILE 40 far 0 73 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (0.82, 0.75, 13.50 ppm; 2.57 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 40 + QD1 ILE 40 OK 100 100 100 100 2.1-2.3 2024=87, 2.1/2041=48...(24) QG1 VAL 30 - QD1 ILE 40 poor 17 71 40 59 3.8-4.3 4682/4683=16...(13) QG2 ILE 16 - QD1 ILE 40 far 0 93 0 - 6.5-7.5 QG2 VAL 25 - QD1 ILE 40 far 0 100 0 - 7.4-8.2 QD1 ILE 93 - QD1 ILE 40 far 0 63 0 - 7.7-8.3 QG1 VAL 25 - QD1 ILE 40 far 0 73 0 - 8.9-9.3 QG2 ILE 80 - QD1 ILE 40 far 0 63 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (1.64, 0.75, 13.50 ppm; 2.93 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 40 + QD1 ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 79 - QD1 ILE 40 far 0 63 0 - 4.9-5.7 HB2 MET 50 - QD1 ILE 40 far 0 97 0 - 6.3-6.8 HD3 LYS 41 - QD1 ILE 40 far 0 93 0 - 6.6-8.8 HB VAL 18 - QD1 ILE 40 far 0 100 0 - 7.9-8.7 HD2 LYS 41 - QD1 ILE 40 far 0 93 0 - 8.0-9.6 HG12 ILE 27 - QD1 ILE 40 far 0 87 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (0.53, 0.75, 13.50 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 40 + QD1 ILE 40 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (0.75, 0.75, 13.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 40 + QD1 ILE 40 OK 100 100 - 100 Peak 2046 from cnoeabs.peaks (8.68, 4.06, 57.23 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 41 + HA LYS 41 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2047 from cnoeabs.peaks (4.06, 4.06, 57.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 41 + HA LYS 41 OK 100 100 - 100 Peak 2048 from cnoeabs.peaks (1.47, 4.06, 57.23 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 41 + HA LYS 41 OK 100 100 100 100 2.7-2.8 3.0=100 QB ALA 31 - HA LYS 41 far 0 99 0 - 6.9-7.7 HG2 LYS 44 - HA LYS 41 far 0 100 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (1.20, 4.06, 57.23 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 41 + HA LYS 41 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (1.40, 4.06, 57.23 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 41 + HA LYS 41 OK 100 100 100 100 3.0-3.6 1.8/2051=86, 2078/3.0=80...(32) Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (1.51, 4.06, 57.23 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 41 + HA LYS 41 OK 100 100 100 100 2.1-2.3 2088/3.0=64, 1.8/2050=55...(32) Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (1.63, 4.06, 57.23 ppm; 4.07 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HA LYS 41 OK 100 100 100 100 3.1-4.0 3.0/2051=76, 3.0/2050=67...(40) * HD2 LYS 41 + HA LYS 41 OK 100 100 100 100 3.3-4.4 3.0/2051=76, 3.0/2050=67...(39) HB2 MET 50 + HA LYS 41 OK 73 73 100 99 4.8-5.4 5661/3.0=43, 5662/3.0=37...(19) HG12 ILE 40 - HA LYS 41 far 0 93 0 - 6.7-6.8 QB ALA 76 - HA LYS 41 far 0 68 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (1.63, 4.06, 57.23 ppm; 4.07 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + HA LYS 41 OK 100 100 100 100 3.1-4.0 3.0/2051=76, 3.0/2050=67...(40) HD2 LYS 41 + HA LYS 41 OK 100 100 100 100 3.3-4.4 3.0/2051=76, 3.0/2050=67...(39) HB2 MET 50 + HA LYS 41 OK 73 73 100 99 4.8-5.4 5661/3.0=43, 5662/3.0=37...(19) HG12 ILE 40 - HA LYS 41 far 0 93 0 - 6.7-6.8 QB ALA 76 - HA LYS 41 far 0 68 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2054 from cnoeabs.peaks (3.05, 4.06, 57.23 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 41 + HA LYS 41 OK 100 100 100 100 2.1-5.0 2118/3.0=86...(26) HB2 SER 75 - HA LYS 41 far 0 95 0 - 9.1-11.1 Violated in 16 structures by 0.08 A. Peak 2056 from cnoeabs.peaks (8.68, 1.47, 33.42 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 41 + HB2 LYS 41 OK 100 100 100 100 3.3-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2057 from cnoeabs.peaks (4.06, 1.47, 33.42 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.7-2.8 3.0=100 HA ILE 39 - HB2 LYS 41 far 0 60 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (1.47, 1.47, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 41 + HB2 LYS 41 OK 100 100 - 100 Peak 2059 from cnoeabs.peaks (1.20, 1.47, 33.42 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 41 + HB2 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (1.40, 1.47, 33.42 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2061 from cnoeabs.peaks (1.51, 1.47, 33.42 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.7-3.0 2088=100, 1.8/2078=81...(27) Violated in 6 structures by 0.02 A. Peak 2062 from cnoeabs.peaks (1.63, 1.47, 33.42 ppm; 3.68 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.1-3.7 3.8=94, 3.0/2078=79...(45) * HD2 LYS 41 + HB2 LYS 41 OK 100 100 100 100 3.4-4.2 3.8=94, 3.0/2078=79...(43) HB2 MET 50 + HB2 LYS 41 OK 73 73 100 100 2.7-3.0 5661=58, 1.8/5664=44...(27) HG12 ILE 40 - HB2 LYS 41 far 0 93 0 - 7.8-8.1 QB ALA 76 - HB2 LYS 41 far 0 68 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (1.63, 1.47, 33.42 ppm; 3.68 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.1-3.7 3.8=94, 3.0/2078=79...(45) HD2 LYS 41 + HB2 LYS 41 OK 100 100 100 100 3.4-4.2 3.8=94, 3.0/2078=79...(43) HB2 MET 50 + HB2 LYS 41 OK 73 73 100 100 2.7-3.0 5661=58, 1.8/5664=44...(27) HG12 ILE 40 - HB2 LYS 41 far 0 93 0 - 7.8-8.1 QB ALA 76 - HB2 LYS 41 far 0 68 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (3.05, 1.47, 33.42 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.9-3.8 2118=100, 1.8/2128=95...(29) Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (3.09, 1.47, 33.42 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 41 + HB2 LYS 41 OK 100 100 100 100 2.9-4.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (8.68, 1.20, 33.42 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.1-2.2 769=100, 768/1.8=89...(23) H ALA 31 - HB3 LYS 41 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2067 from cnoeabs.peaks (4.06, 1.20, 33.42 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.9-3.0 3.0=100 HA ILE 39 - HB3 LYS 41 far 0 60 0 - 8.1-8.4 HA3 GLY 38 - HB3 LYS 41 far 0 78 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (1.47, 1.20, 33.42 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 41 + HB3 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 31 - HB3 LYS 41 far 0 99 0 - 6.4-7.6 HB ILE 51 - HB3 LYS 41 far 0 96 0 - 8.1-9.0 HG2 LYS 44 - HB3 LYS 41 far 0 100 0 - 9.5-13.0 QG2 THR 67 - HB3 LYS 41 far 0 89 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2069 from cnoeabs.peaks (1.20, 1.20, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 41 + HB3 LYS 41 OK 100 100 - 100 Peak 2070 from cnoeabs.peaks (1.40, 1.20, 33.42 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2071 from cnoeabs.peaks (1.51, 1.20, 33.42 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (1.63, 1.20, 33.42 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HB3 LYS 41 OK 100 100 100 100 1.9-3.5 3.8=98, 3.0/2129=47...(48) * HD2 LYS 41 + HB3 LYS 41 OK 100 100 100 100 3.2-4.2 3.8=98, 3.0/2129=47...(45) HB2 MET 50 + HB3 LYS 41 OK 73 73 100 100 2.3-3.2 1.8/5665=53, 5661/1.8=48...(27) HG12 ILE 40 - HB3 LYS 41 far 0 93 0 - 6.7-6.9 QB ALA 76 - HB3 LYS 41 far 0 68 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (1.63, 1.20, 33.42 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + HB3 LYS 41 OK 100 100 100 100 1.9-3.5 3.8=98, 3.0/2129=47...(48) HD2 LYS 41 + HB3 LYS 41 OK 100 100 100 100 3.2-4.2 3.8=98, 3.0/2129=47...(45) HB2 MET 50 + HB3 LYS 41 OK 73 73 100 100 2.3-3.2 1.8/5665=53, 5661/1.8=48...(27) HG12 ILE 40 - HB3 LYS 41 far 0 93 0 - 6.7-6.9 QB ALA 76 - HB3 LYS 41 far 0 68 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (3.05, 1.20, 33.42 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.3-4.2 4.8=100 HB2 SER 75 - HB3 LYS 41 far 0 95 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (3.09, 1.20, 33.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 41 + HB3 LYS 41 OK 100 100 100 100 2.1-4.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (8.68, 1.40, 24.75 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 41 + HG2 LYS 41 OK 100 100 100 100 3.8-4.4 770=100, 771/1.8=99...(21) Violated in 0 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (4.06, 1.40, 24.75 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 41 + HG2 LYS 41 OK 100 100 100 100 3.0-3.6 4.0=100 HA ILE 39 - HG2 LYS 41 far 0 60 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (1.47, 1.40, 24.75 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: * HB2 LYS 41 + HG2 LYS 41 OK 98 100 100 98 2.2-2.7 2088/1.8=60, 3.0=53...(28) HG2 LYS 44 - HG3 LYS 45 far 0 87 0 - 4.5-9.0 HG2 LYS 44 - HG2 LYS 41 far 0 100 0 - 8.0-12.5 QB ALA 31 - HG2 LYS 41 far 0 99 0 - 8.6-9.5 Violated in 5 structures by 0.04 A. Peak 2079 from cnoeabs.peaks (1.20, 1.40, 24.75 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.2-2.9 3.0=100 QG2 THR 59 - HG2 LYS 61 poor 18 30 60 - 3.2-6.1 QG2 THR 59 - HG3 LYS 61 poor 14 29 50 - 4.3-6.1 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (1.40, 1.40, 24.75 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 41 + HG2 LYS 41 OK 100 100 - 100 HG3 LYS 45 + HG3 LYS 45 OK 86 86 - 100 HG2 LYS 61 + HG2 LYS 61 OK 38 38 - 100 HG3 LYS 61 + HG3 LYS 61 OK 35 35 - 100 Peak 2081 from cnoeabs.peaks (1.51, 1.40, 24.75 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 41 + HG2 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 45 + HG3 LYS 45 OK 85 85 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HG3 LYS 61 far 0 43 0 - 4.5-8.2 HB3 LEU 62 - HG2 LYS 61 far 0 46 0 - 5.5-8.1 HB3 LYS 63 - HG3 LYS 61 far 0 39 0 - 6.1-10.7 HB3 LYS 63 - HG2 LYS 61 far 0 41 0 - 6.4-10.6 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (1.63, 1.40, 24.75 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.3-2.8 3.0=90, 3.8/2078=37...(30) HD3 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=90, 3.8/2078=37...(31) HB2 MET 50 - HG2 LYS 41 far 11 73 15 - 4.3-4.7 QB ALA 76 - HG2 LYS 41 far 0 68 0 - 7.3-9.1 HG12 ILE 40 - HG2 LYS 41 far 0 93 0 - 8.4-9.2 HD3 LYS 41 - HG3 LYS 45 far 0 88 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (1.63, 1.40, 24.75 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.3-2.8 3.0=90, 3.8/2078=37...(30) * HD3 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=90, 3.8/2078=37...(31) HB2 MET 50 - HG2 LYS 41 far 11 73 15 - 4.3-4.7 QB ALA 76 - HG2 LYS 41 far 0 68 0 - 7.3-9.1 HG12 ILE 40 - HG2 LYS 41 far 0 93 0 - 8.4-9.2 HD3 LYS 41 - HG3 LYS 45 far 0 88 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (3.05, 1.40, 24.75 ppm; 3.77 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.1-3.9 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 46 46 100 100 2.0-4.2 3.9=90, 2829/1.8=28...(96) HE2 LYS 61 + HG3 LYS 61 OK 43 43 100 100 2.5-4.2 3.9=90, 2829/1.8=28...(96) HB2 ASP 56 - HG2 LYS 61 poor 9 43 20 - 3.5-6.9 HB2 ASP 56 - HG3 LYS 61 far 6 40 15 - 4.4-7.0 HB2 SER 75 - HG2 LYS 41 far 0 95 0 - 9.7-12.4 HE2 LYS 41 - HG3 LYS 45 far 0 88 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (3.09, 1.40, 24.75 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 41 + HG2 LYS 41 OK 100 100 100 100 2.3-3.5 3.8=100 HB2 ASP 56 - HG2 LYS 61 poor 8 40 20 - 3.5-6.9 HB2 ASP 56 - HG3 LYS 61 far 6 38 15 - 4.4-7.0 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (8.68, 1.51, 24.75 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 41 + HG3 LYS 41 OK 100 100 100 100 3.4-3.6 771=100, 768/2088=89...(20) Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (4.06, 1.51, 24.75 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.1-2.3 2051=100, 3.0/2088=85...(33) HA ILE 39 - HG3 LYS 41 far 0 60 0 - 7.8-8.3 HA3 GLY 38 - HG3 LYS 41 far 0 78 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.47, 1.51, 24.75 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.98: * HB2 LYS 41 + HG3 LYS 41 OK 98 100 100 98 2.7-3.0 2078/1.8=60, 2061=56...(25) HG2 LYS 44 - HG2 LYS 45 far 9 85 10 - 3.0-8.6 HG3 LYS 94 - HG13 ILE 93 far 0 44 0 - 5.3-6.9 HG2 LYS 86 - HG13 ILE 93 far 0 48 0 - 6.0-6.9 QB ALA 31 - HG3 LYS 41 far 0 99 0 - 8.3-9.1 HG2 LYS 44 - HG3 LYS 41 far 0 100 0 - 8.6-12.0 HG12 ILE 80 - HG13 ILE 93 far 0 66 0 - 9.7-10.6 Violated in 20 structures by 0.46 A. Peak 2089 from cnoeabs.peaks (1.20, 1.51, 24.75 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.6-2.9 3.0=100 HG13 ILE 16 - HG13 ILE 93 far 0 54 0 - 9.3-11.3 HG13 ILE 37 - HG13 ILE 93 far 0 66 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (1.40, 1.51, 24.75 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 41 + HG3 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 45 + HG2 LYS 45 OK 85 85 100 100 1.8-1.8 1.8=100 HD3 LYS 86 - HG13 ILE 93 far 0 52 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (1.51, 1.51, 24.75 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 41 + HG3 LYS 41 OK 100 100 - 100 HG2 LYS 45 + HG2 LYS 45 OK 83 83 - 100 HG13 ILE 93 + HG13 ILE 93 OK 72 72 - 100 Peak 2092 from cnoeabs.peaks (1.63, 1.51, 24.75 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.2-2.6 3.0=100 HD3 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 50 - HG3 LYS 41 far 0 73 0 - 5.0-5.6 HG3 GLN 19 - HG13 ILE 93 far 0 58 0 - 6.0-9.5 HB VAL 18 - HG13 ILE 93 far 0 74 0 - 6.6-7.7 QB ALA 76 - HG3 LYS 41 far 0 68 0 - 7.5-8.7 HG12 ILE 40 - HG3 LYS 41 far 0 93 0 - 7.7-8.0 HD3 LYS 41 - HG2 LYS 45 far 0 86 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (1.63, 1.51, 24.75 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.2-2.6 3.0=100 * HD3 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 50 - HG3 LYS 41 far 0 73 0 - 5.0-5.6 HG3 GLN 19 - HG13 ILE 93 far 0 58 0 - 6.0-9.5 HB VAL 18 - HG13 ILE 93 far 0 74 0 - 6.6-7.7 QB ALA 76 - HG3 LYS 41 far 0 68 0 - 7.5-8.7 HG12 ILE 40 - HG3 LYS 41 far 0 93 0 - 7.7-8.0 HD3 LYS 41 - HG2 LYS 45 far 0 86 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (3.05, 1.51, 24.75 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 41 + HG3 LYS 41 OK 100 100 100 100 3.1-3.8 3.8=100 HB2 SER 75 - HG3 LYS 41 far 0 95 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (3.09, 1.51, 24.75 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 41 + HG3 LYS 41 OK 100 100 100 100 2.2-3.9 3.8=100 HB2 TYR 33 - HG13 ILE 93 far 0 81 0 - 8.6-10.1 HB3 TRP 82 - HG13 ILE 93 far 0 80 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (8.68, 1.63, 29.58 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: H LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.5-5.1 771/3.0=92, 768/3.8=82...(27) * H LYS 41 + HD2 LYS 41 OK 100 100 100 100 4.0-5.7 771/3.0=92, 768/3.8=82...(24) Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (4.06, 1.63, 29.58 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 41 + HD3 LYS 41 OK 100 100 100 100 3.1-4.0 2051/3.0=92, 2050/3.0=85...(40) * HA LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.3-4.4 2051/3.0=92, 2050/3.0=85...(39) HA ILE 39 - HD3 LYS 41 far 0 60 0 - 7.7-10.3 HA ILE 39 - HD2 LYS 41 far 0 60 0 - 8.9-10.6 HA3 GLY 38 - HD3 LYS 41 far 0 78 0 - 9.0-12.9 HA3 GLY 38 - HD2 LYS 41 far 0 78 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (1.47, 1.63, 29.58 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.1-3.7 2078/3.0=66, 2088/3.0=66...(45) * HB2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.4-4.2 2078/3.0=66, 2088/3.0=66...(42) HG2 LYS 44 - HD3 LYS 41 far 0 100 0 - 6.3-14.3 HG2 LYS 44 - HD2 LYS 41 far 0 100 0 - 7.0-14.0 QB ALA 31 - HD3 LYS 41 far 0 99 0 - 7.6-9.5 QB ALA 31 - HD2 LYS 41 far 0 99 0 - 9.0-10.6 QG2 THR 67 - HD3 LYS 41 far 0 89 0 - 9.5-12.6 HB ILE 51 - HD3 LYS 41 far 0 96 0 - 9.8-10.9 Violated in 14 structures by 0.06 A. Peak 2099 from cnoeabs.peaks (1.20, 1.63, 29.58 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 1.9-3.5 3.8=99, 2129/3.0=48...(48) * HB3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.2-4.2 3.8=99, 2129/3.0=48...(45) HG13 ILE 16 - HD3 LYS 41 far 0 76 0 - 8.5-12.9 HG13 ILE 16 - HD2 LYS 41 far 0 76 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.40, 1.63, 29.58 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.3-2.8 3.0=100 HG2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 45 - HD3 LYS 41 far 0 100 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (1.51, 1.63, 29.58 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 45 - HD3 LYS 41 far 0 99 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (1.63, 1.63, 29.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 41 + HD3 LYS 41 OK 100 100 - 100 * HD2 LYS 41 + HD2 LYS 41 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (1.63, 1.63, 29.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 41 + HD3 LYS 41 OK 100 100 - 100 HD2 LYS 41 + HD2 LYS 41 OK 100 100 - 100 Reference assignment not found: HD3 LYS 41 - HD2 LYS 41 Peak 2104 from cnoeabs.peaks (3.05, 1.63, 29.58 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 75 - HD3 LYS 41 far 0 95 0 - 8.1-12.7 HB2 SER 75 - HD2 LYS 41 far 0 95 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (3.09, 1.63, 29.58 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 * HE3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (8.68, 1.63, 29.58 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.5-5.1 771/3.0=92, 768/3.8=82...(27) H LYS 41 + HD2 LYS 41 OK 100 100 100 100 4.0-5.7 771/3.0=92, 768/3.8=82...(24) Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (4.06, 1.63, 29.58 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 41 + HD3 LYS 41 OK 100 100 100 100 3.1-4.0 2051/3.0=92, 2050/3.0=85...(40) HA LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.3-4.4 2051/3.0=92, 2050/3.0=85...(39) HA ILE 39 - HD3 LYS 41 far 0 60 0 - 7.7-10.3 HA ILE 39 - HD2 LYS 41 far 0 60 0 - 8.9-10.6 HA3 GLY 38 - HD3 LYS 41 far 0 78 0 - 9.0-12.9 HA3 GLY 38 - HD2 LYS 41 far 0 78 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (1.47, 1.63, 29.58 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.1-3.7 2078/3.0=66, 2088/3.0=66...(45) HB2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.4-4.2 2078/3.0=66, 2088/3.0=66...(42) HG2 LYS 44 - HD3 LYS 41 far 0 100 0 - 6.3-14.3 HG2 LYS 44 - HD2 LYS 41 far 0 100 0 - 7.0-14.0 QB ALA 31 - HD3 LYS 41 far 0 99 0 - 7.6-9.5 QB ALA 31 - HD2 LYS 41 far 0 99 0 - 9.0-10.6 QG2 THR 67 - HD3 LYS 41 far 0 89 0 - 9.5-12.6 HB ILE 51 - HD3 LYS 41 far 0 96 0 - 9.8-10.9 Violated in 14 structures by 0.06 A. Peak 2109 from cnoeabs.peaks (1.20, 1.63, 29.58 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 1.9-3.5 3.8=99, 2129/3.0=48...(48) HB3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 3.2-4.2 3.8=99, 2129/3.0=48...(45) HG13 ILE 16 - HD3 LYS 41 far 0 76 0 - 8.5-12.9 HG13 ILE 16 - HD2 LYS 41 far 0 76 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (1.40, 1.63, 29.58 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.3-2.8 3.0=100 * HG2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 45 - HD3 LYS 41 far 0 100 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (1.51, 1.63, 29.58 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.2-2.6 3.0=100 * HG3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 45 - HD3 LYS 41 far 0 99 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (1.63, 1.63, 29.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 41 + HD3 LYS 41 OK 100 100 - 100 HD2 LYS 41 + HD2 LYS 41 OK 100 100 - 100 Reference assignment not found: HD2 LYS 41 - HD3 LYS 41 Peak 2113 from cnoeabs.peaks (1.63, 1.63, 29.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 41 + HD3 LYS 41 OK 100 100 - 100 HD2 LYS 41 + HD2 LYS 41 OK 100 100 - 100 Peak 2114 from cnoeabs.peaks (3.05, 1.63, 29.58 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 75 - HD3 LYS 41 far 0 95 0 - 8.1-12.7 HB2 SER 75 - HD2 LYS 41 far 0 95 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (3.09, 1.63, 29.58 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 41 + HD3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 41 + HD2 LYS 41 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (1.47, 3.05, 41.56 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.9-3.8 2128/1.8=68, 2078/3.8=61...(29) HG2 LYS 44 - HE2 LYS 41 far 0 100 0 - 5.9-14.0 QB ALA 31 - HE2 LYS 41 far 0 99 0 - 8.0-10.4 HB ILE 51 - HE2 LYS 41 far 0 96 0 - 8.9-11.8 QG2 THR 67 - HE2 LYS 41 far 0 89 0 - 9.0-13.7 Violated in 1 structures by 0.01 A. Peak 2119 from cnoeabs.peaks (1.20, 3.05, 41.56 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.3-4.2 1.8/2118=93, 2129/1.8=79...(28) QG2 THR 59 - HE2 LYS 61 poor 17 28 60 - 3.5-8.3 HG13 ILE 16 - HE2 LYS 41 far 0 76 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.40, 3.05, 41.56 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: * HG2 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.1-3.9 3.8=95, 1.8/2121=77...(24) HG2 LYS 61 + HE2 LYS 61 OK 35 35 100 100 2.0-4.2 3.9=85, 3.0/2782=22...(97) HG3 LYS 61 + HE2 LYS 61 OK 34 34 100 100 2.5-4.2 3.9=85, 3.0/2782=22...(97) HB3 LEU 53 - HE2 LYS 61 far 0 52 0 - 8.2-14.3 HG3 LYS 45 - HE2 LYS 41 far 0 100 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (1.51, 3.05, 41.56 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 41 + HE2 LYS 41 OK 100 100 100 100 3.1-3.8 3.8=86, 2131/1.8=71...(24) HB3 LEU 62 - HE2 LYS 61 poor 8 42 20 - 4.8-10.6 HB3 LYS 63 - HE2 LYS 61 far 0 38 0 - 8.5-12.5 Violated in 12 structures by 0.08 A. Peak 2122 from cnoeabs.peaks (1.63, 3.05, 41.56 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 MET 50 + HE2 LYS 41 OK 37 73 70 71 3.0-6.2 4.1/5694=32...(9) QB ALA 76 - HE2 LYS 41 far 0 68 0 - 6.7-10.9 HG12 ILE 40 - HE2 LYS 41 far 0 93 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (1.63, 3.05, 41.56 ppm; 3.26 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 41 + HE2 LYS 41 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 MET 50 + HE2 LYS 41 OK 37 73 70 71 3.0-6.2 4.1/5694=32...(9) QB ALA 76 - HE2 LYS 41 far 0 68 0 - 6.7-10.9 HG12 ILE 40 - HE2 LYS 41 far 0 93 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2124 from cnoeabs.peaks (3.05, 3.05, 41.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 41 + HE2 LYS 41 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 42 42 - 100 Peak 2125 from cnoeabs.peaks (3.09, 3.05, 41.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 41 + HE2 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 56 - HE2 LYS 61 far 0 37 0 - 5.9-9.1 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (4.06, 3.09, 41.56 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.3-5.4 3.0/2128=92...(27) HA ILE 39 - HE3 LYS 41 far 0 60 0 - 8.3-11.4 Violated in 7 structures by 0.01 A. Peak 2128 from cnoeabs.peaks (1.47, 3.09, 41.56 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.9-4.0 2118/1.8=79...(31) HG2 LYS 44 - HE3 LYS 41 far 0 100 0 - 7.2-13.7 QB ALA 31 - HE3 LYS 41 far 0 99 0 - 7.7-11.1 QG2 THR 67 - HE3 LYS 41 far 0 89 0 - 8.9-13.9 HB ILE 51 - HE3 LYS 41 far 0 96 0 - 9.1-12.6 Violated in 14 structures by 0.06 A. Peak 2129 from cnoeabs.peaks (1.20, 3.09, 41.56 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.1-4.3 1.8/2128=88, 2119/1.8=75...(32) HG13 ILE 16 - HE3 LYS 41 far 0 76 0 - 8.8-13.5 Violated in 1 structures by 0.00 A. Peak 2130 from cnoeabs.peaks (1.40, 3.09, 41.56 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.3-3.5 3.8=98, 1.8/2131=76...(23) Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (1.51, 3.09, 41.56 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.2-3.9 3.8=90, 2121/1.8=75...(28) Violated in 8 structures by 0.08 A. Peak 2132 from cnoeabs.peaks (1.63, 3.09, 41.56 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 50 + HE3 LYS 41 OK 22 73 55 53 3.1-6.9 5661/2128=23...(7) QB ALA 76 - HE3 LYS 41 far 0 68 0 - 6.5-10.1 HG12 ILE 40 - HE3 LYS 41 far 0 93 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (1.63, 3.09, 41.56 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 41 + HE3 LYS 41 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 50 + HE3 LYS 41 OK 22 73 55 53 3.1-6.9 5661/2128=23...(7) QB ALA 76 - HE3 LYS 41 far 0 68 0 - 6.5-10.1 HG12 ILE 40 - HE3 LYS 41 far 0 93 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.05, 3.09, 41.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 41 + HE3 LYS 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 75 - HE3 LYS 41 far 0 95 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (3.09, 3.09, 41.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 41 + HE3 LYS 41 OK 100 100 - 100 Peak 2136 from cnoeabs.peaks (8.47, 4.38, 60.77 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H THR 42 + HA THR 42 OK 100 100 100 100 2.8-2.8 3.0=100 H ASP 71 - HA THR 42 far 0 81 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (4.38, 4.38, 60.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 42 + HA THR 42 OK 100 100 - 100 HA SER 29 + HA SER 29 OK 91 91 - 100 Peak 2138 from cnoeabs.peaks (3.73, 4.38, 60.77 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 42 + HA THR 42 OK 100 100 100 100 2.9-3.0 3.0=100 HA VAL 30 + HA SER 29 OK 80 80 100 100 4.7-4.7 3.6/1145=51...(19) HB2 SER 69 - HA THR 42 far 0 57 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.88, 4.38, 60.77 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 42 + HA THR 42 OK 100 100 100 100 2.7-2.9 3.2=100 QG2 VAL 30 + HA SER 29 OK 49 52 100 94 4.8-4.9 4.2/1145=38, 5024/2.9=35...(13) QD1 ILE 51 - HA SER 29 far 0 91 0 - 6.0-6.8 QD1 ILE 51 - HA THR 42 far 0 100 0 - 6.1-6.6 QG2 ILE 39 - HA THR 42 far 0 97 0 - 7.0-7.2 QG1 VAL 18 - HA SER 29 far 0 91 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (8.47, 3.73, 70.24 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * H THR 42 + HB THR 42 OK 100 100 100 100 3.1-3.1 778=100, 779/2.1=55...(10) H ASP 71 - HB THR 42 far 0 81 0 - 7.4-8.5 H ASP 72 - HB THR 42 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (4.38, 3.73, 70.24 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 42 + HB THR 42 OK 100 100 100 100 2.9-3.0 3.0=100 HB THR 46 - HB THR 42 far 0 96 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2142 from cnoeabs.peaks (3.73, 3.73, 70.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 42 + HB THR 42 OK 100 100 - 100 Peak 2143 from cnoeabs.peaks (0.88, 3.73, 70.24 ppm; 2.74 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 42 + HB THR 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 39 - HB THR 42 far 0 97 0 - 5.4-5.8 QD1 ILE 51 - HB THR 42 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (8.47, 0.88, 21.14 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H THR 42 + QG2 THR 42 OK 100 100 100 100 3.5-3.8 779=100, 778/2.1=82...(8) H ASP 71 - QG2 THR 42 far 0 81 0 - 8.1-9.1 Violated in 12 structures by 0.03 A. Peak 2145 from cnoeabs.peaks (4.38, 0.88, 21.14 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.98: * HA THR 42 + QG2 THR 42 OK 98 100 100 98 2.7-2.9 3.2=78, 185/187=45...(12) HB THR 46 - QG2 THR 42 far 0 96 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (3.73, 0.88, 21.14 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 42 + QG2 THR 42 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 69 - QG2 THR 42 far 0 57 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2147 from cnoeabs.peaks (0.88, 0.88, 21.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 42 + QG2 THR 42 OK 100 100 - 100 Peak 2148 from cnoeabs.peaks (8.81, 4.53, 52.54 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 43 + HA ASN 43 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (4.53, 4.53, 52.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 43 + HA ASN 43 OK 100 100 - 100 Peak 2150 from cnoeabs.peaks (3.27, 4.53, 52.54 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 43 + HA ASN 43 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (2.55, 4.53, 52.54 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 43 + HA ASN 43 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (8.81, 3.27, 38.75 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 43 + HB2 ASN 43 OK 100 100 100 100 2.4-2.7 782=100, 783/1.8=76...(11) Violated in 0 structures by 0.00 A. Peak 2155 from cnoeabs.peaks (4.53, 3.27, 38.75 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 43 + HB2 ASN 43 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (3.27, 3.27, 38.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 43 + HB2 ASN 43 OK 100 100 - 100 Peak 2157 from cnoeabs.peaks (2.55, 3.27, 38.75 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 43 + HB2 ASN 43 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (7.65, 3.27, 38.75 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 43 + HB2 ASN 43 OK 100 100 100 100 2.3-3.6 3.5=100 H GLN 48 + HB2 ASN 43 OK 99 99 100 100 3.3-4.2 5608=99, 5607/1.8=70...(11) Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (8.81, 2.55, 38.75 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 43 + HB3 ASN 43 OK 100 100 100 100 2.5-2.9 783=100, 782/1.8=80...(11) H ILE 16 - HB2 ASN 13 far 0 34 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (4.53, 2.55, 38.75 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 43 + HB3 ASN 43 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2162 from cnoeabs.peaks (3.27, 2.55, 38.75 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 43 + HB3 ASN 43 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (2.55, 2.55, 38.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 43 + HB3 ASN 43 OK 100 100 - 100 HB2 ASN 13 + HB2 ASN 13 OK 21 21 - 100 Peak 2164 from cnoeabs.peaks (7.65, 2.55, 38.75 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 43 + HB3 ASN 43 OK 100 100 100 100 2.3-3.6 3.5=100 H GLN 48 + HB3 ASN 43 OK 70 99 70 100 4.6-5.7 5607=96, 5608/1.8=86...(9) H SER 69 - HB3 ASN 43 far 0 63 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (7.20, 2.55, 38.75 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 43 + HB3 ASN 43 OK 100 100 100 100 2.5-3.7 3.5=100 HD22 ASN 14 - HB2 ASN 13 far 3 32 10 - 6.0-9.3 H LYS 77 - HB2 ASN 13 lone 3 35 70 13 5.1-7.8 1178/6306=7, 1179/4.0=4 Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (3.99, 3.99, 57.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 44 + HA LYS 44 OK 100 100 - 100 Peak 2167 from cnoeabs.peaks (1.86, 3.99, 57.96 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (1.86, 3.99, 57.96 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (1.47, 3.99, 57.96 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.2-3.8 3.7=100 HB2 LYS 41 - HA LYS 44 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (1.55, 3.99, 57.96 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.6-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (1.68, 3.99, 57.96 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 44 + HA LYS 44 OK 98 100 100 98 2.3-4.9 2211=50, 1.8/2220=37...(30) HD3 LYS 44 + HA LYS 44 OK 98 100 100 98 2.6-4.6 2220=50, 1.8/2220=37...(30) HD2 LYS 45 - HA LYS 44 far 0 78 0 - 5.6-8.4 HD3 LYS 45 - HA LYS 44 far 0 83 0 - 6.8-9.1 Violated in 2 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (1.68, 3.99, 57.96 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 44 + HA LYS 44 OK 98 100 100 98 2.3-4.9 2220=50, 1.8/2220=37...(30) * HD3 LYS 44 + HA LYS 44 OK 98 100 100 98 2.6-4.6 2220=50, 1.8/2220=37...(30) HD2 LYS 45 - HA LYS 44 far 0 81 0 - 5.6-8.4 HD3 LYS 45 - HA LYS 44 far 0 85 0 - 6.8-9.1 Violated in 2 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (3.02, 3.99, 57.96 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.1-6.2 6.3=55, 3.0/2171=45...(28) * HE2 LYS 44 + HA LYS 44 OK 100 100 100 100 3.5-6.1 6.3=55, 3.0/2171=45...(28) HE2 LYS 45 - HA LYS 44 far 4 76 5 - 6.3-9.7 HE3 LYS 45 - HA LYS 44 far 4 76 5 - 6.5-9.7 Violated in 1 structures by 0.01 A. Peak 2174 from cnoeabs.peaks (3.02, 3.99, 57.96 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.1-6.2 6.3=55, 3.0/2171=45...(28) HE2 LYS 44 + HA LYS 44 OK 100 100 100 100 3.5-6.1 6.3=55, 3.0/2171=45...(28) HE2 LYS 45 - HA LYS 44 far 4 73 5 - 6.3-9.7 HE3 LYS 45 - HA LYS 44 far 4 73 5 - 6.5-9.7 Violated in 1 structures by 0.01 A. Peak 2175 from cnoeabs.peaks (3.99, 1.86, 32.01 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 89 - HB2 GLU 87 far 0 45 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (1.86, 1.86, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 44 + HB2 LYS 44 OK 100 100 - 100 HB3 LYS 44 + HB3 LYS 44 OK 100 100 - 100 HB2 GLU 87 + HB2 GLU 87 OK 28 28 - 100 Peak 2177 from cnoeabs.peaks (1.86, 1.86, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 LYS 44 + HB2 LYS 44 OK 100 100 - 100 HB3 LYS 44 + HB3 LYS 44 OK 100 100 - 100 HB2 GLU 87 + HB2 GLU 87 OK 32 32 - 100 Reference assignment not found: HB3 LYS 44 - HB2 LYS 44 Peak 2178 from cnoeabs.peaks (1.47, 1.86, 32.01 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 86 - HB2 GLU 87 far 0 29 0 - 6.4-7.1 HB2 LYS 41 - HB2 LYS 44 far 0 100 0 - 8.2-10.6 HB2 LYS 41 - HB3 LYS 44 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (1.55, 1.86, 32.01 ppm; 2.98 A): 3 out of 4 assignments used, quality = 1.00: * HG3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 87 + HB2 GLU 87 OK 45 45 100 100 1.8-1.8 1.8=100 HD2 LYS 86 - HB2 GLU 87 far 0 41 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (1.68, 1.86, 32.01 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.0 3.8=76, 2198/2.9=33...(56) HD3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.2 3.8=76, 2198/2.9=33...(56) HD2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.0-4.2 3.8=76, 2198/2.9=33...(56) HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.1-3.9 3.8=76, 2198/2.9=33...(56) HD2 LYS 45 - HB2 LYS 44 far 8 78 10 - 3.8-8.4 HD3 LYS 45 - HB3 LYS 44 far 0 82 0 - 5.3-9.3 HD2 LYS 45 - HB3 LYS 44 far 0 78 0 - 5.4-8.8 HD3 LYS 45 - HB2 LYS 44 far 0 83 0 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (1.68, 1.86, 32.01 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.2 3.8=76, 2199/2.9=33...(56) HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.0 3.8=76, 2199/2.9=33...(56) HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.1-3.9 3.8=76, 2199/2.9=33...(56) HD2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.0-4.2 3.8=76, 2199/2.9=33...(56) HD2 LYS 45 - HB2 LYS 44 far 8 81 10 - 3.8-8.4 HD3 LYS 45 - HB3 LYS 44 far 0 84 0 - 5.3-9.3 HD2 LYS 45 - HB3 LYS 44 far 0 80 0 - 5.4-8.8 HD3 LYS 45 - HB2 LYS 44 far 0 85 0 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (3.02, 1.86, 32.01 ppm; 5.00 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=100 HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=100 HE2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 45 - HB2 LYS 44 far 11 76 15 - 5.3-9.9 HE3 LYS 45 - HB3 LYS 44 far 8 75 10 - 5.1-9.6 HE2 LYS 45 - HB2 LYS 44 poor 7 76 40 23 5.2-8.9 7.3/189=15, 6.2/1916=8 HE2 LYS 45 - HB3 LYS 44 poor 7 75 40 23 5.8-9.3 7.3/189=15, 6.2/1916=8 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (3.02, 1.86, 32.01 ppm; 5.00 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=100 * HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=100 HE3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 45 - HB2 LYS 44 far 11 73 15 - 5.3-9.9 HE3 LYS 45 - HB3 LYS 44 far 7 73 10 - 5.1-9.6 HE2 LYS 45 - HB2 LYS 44 poor 7 73 40 23 5.2-8.9 7.3/189=15, 6.2/1916=8 HE2 LYS 45 - HB3 LYS 44 poor 7 73 40 23 5.8-9.3 7.3/189=15, 6.2/1916=8 Violated in 0 structures by 0.00 A. Peak 2184 from cnoeabs.peaks (3.99, 1.86, 32.01 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 89 - HB2 GLU 87 far 0 53 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (1.86, 1.86, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 44 + HB3 LYS 44 OK 100 100 - 100 HB2 LYS 44 + HB2 LYS 44 OK 100 100 - 100 HB2 GLU 87 + HB2 GLU 87 OK 33 33 - 100 Reference assignment not found: HB2 LYS 44 - HB3 LYS 44 Peak 2186 from cnoeabs.peaks (1.86, 1.86, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 44 + HB3 LYS 44 OK 100 100 - 100 HB2 LYS 44 + HB2 LYS 44 OK 100 100 - 100 HB2 GLU 87 + HB2 GLU 87 OK 37 37 - 100 Peak 2187 from cnoeabs.peaks (1.47, 1.86, 32.01 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 86 - HB2 GLU 87 far 0 35 0 - 6.4-7.1 HB2 LYS 41 - HB2 LYS 44 far 0 100 0 - 8.2-10.6 HB2 LYS 41 - HB3 LYS 44 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (1.55, 1.86, 32.01 ppm; 2.98 A): 3 out of 4 assignments used, quality = 1.00: * HG3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 87 + HB2 GLU 87 OK 53 53 100 100 1.8-1.8 1.8=100 HD2 LYS 86 - HB2 GLU 87 far 0 48 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (1.68, 1.86, 32.01 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.0-4.2 3.8=76, 2198/2.9=33...(56) HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.1-3.9 3.8=76, 2198/2.9=33...(56) HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.0 3.8=76, 2198/2.9=33...(56) HD3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.2 3.8=76, 2198/2.9=33...(56) HD2 LYS 45 - HB2 LYS 44 far 8 78 10 - 3.8-8.4 HD3 LYS 45 - HB3 LYS 44 far 0 83 0 - 5.3-9.3 HD2 LYS 45 - HB3 LYS 44 far 0 78 0 - 5.4-8.8 HD3 LYS 45 - HB2 LYS 44 far 0 82 0 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (1.68, 1.86, 32.01 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.0-4.2 3.8=76, 2199/2.9=33...(56) * HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.1-3.9 3.8=76, 2199/2.9=33...(56) HD3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.2 3.8=76, 2199/2.9=33...(56) HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.1-4.0 3.8=76, 2199/2.9=33...(56) HD2 LYS 45 - HB2 LYS 44 far 8 80 10 - 3.8-8.4 HD3 LYS 45 - HB3 LYS 44 far 0 85 0 - 5.3-9.3 HD2 LYS 45 - HB3 LYS 44 far 0 81 0 - 5.4-8.8 HD3 LYS 45 - HB2 LYS 44 far 0 84 0 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (3.02, 1.86, 32.01 ppm; 5.00 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=100 HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=100 HE3 LYS 45 - HB2 LYS 44 far 11 75 15 - 5.3-9.9 HE3 LYS 45 - HB3 LYS 44 far 8 76 10 - 5.1-9.6 HE2 LYS 45 - HB3 LYS 44 poor 7 76 40 23 5.8-9.3 7.3/190=15, 6.2/1916=8 HE2 LYS 45 - HB2 LYS 44 poor 7 75 40 23 5.2-8.9 7.3/190=15, 6.2/1916=8 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (3.02, 1.86, 32.01 ppm; 5.00 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=100 HE2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=100 HE3 LYS 45 - HB2 LYS 44 far 11 73 15 - 5.3-9.9 HE3 LYS 45 - HB3 LYS 44 far 7 73 10 - 5.1-9.6 HE2 LYS 45 - HB3 LYS 44 poor 7 73 40 23 5.8-9.3 7.3/190=15, 6.2/1916=8 HE2 LYS 45 - HB2 LYS 44 poor 7 73 40 23 5.2-8.9 7.3/190=15, 6.2/1916=8 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (3.99, 1.47, 24.78 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-3.8 3.7=100 Violated in 2 structures by 0.00 A. Peak 2194 from cnoeabs.peaks (1.86, 1.47, 24.78 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (1.86, 1.47, 24.78 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (1.47, 1.47, 24.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 44 + HG2 LYS 44 OK 100 100 - 100 Peak 2197 from cnoeabs.peaks (1.55, 1.47, 24.78 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.68, 1.47, 24.78 ppm; 2.75 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 44 + HG2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/2223=29...(58) HD3 LYS 44 + HG2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/2223=29...(58) HD2 LYS 45 - HG2 LYS 44 far 0 78 0 - 5.5-10.2 HD3 LYS 45 - HG2 LYS 44 far 0 83 0 - 5.7-10.7 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (1.68, 1.47, 24.78 ppm; 2.75 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 44 + HG2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/2223=29...(58) * HD3 LYS 44 + HG2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/2223=29...(58) HD2 LYS 45 - HG2 LYS 44 far 0 81 0 - 5.5-10.2 HD3 LYS 45 - HG2 LYS 44 far 0 85 0 - 5.7-10.7 Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (3.02, 1.47, 24.78 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=84, 1.8/2241=41...(71) HE3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.1-4.2 3.9=84, 1.8/2232=41...(71) HE2 LYS 45 - HG2 LYS 44 far 8 76 10 - 3.7-10.2 HE3 LYS 45 - HG2 LYS 44 far 4 76 5 - 4.0-10.5 Violated in 0 structures by 0.00 A. Peak 2201 from cnoeabs.peaks (3.02, 1.47, 24.78 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.1-4.2 3.9=84, 1.8/2232=41...(71) HE2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=84, 1.8/2241=41...(71) HE2 LYS 45 - HG2 LYS 44 far 7 73 10 - 3.7-10.2 HE3 LYS 45 - HG2 LYS 44 far 4 73 5 - 4.0-10.5 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (3.99, 1.55, 24.78 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.6-4.2 3.7=100 HA SER 75 - HG3 LYS 77 poor 15 50 30 - 4.3-7.9 HA SER 75 - HG2 LYS 77 far 3 51 5 - 4.5-7.6 HB3 SER 96 - HG2 LYS 77 far 0 54 0 - 9.0-12.8 Violated in 3 structures by 0.03 A. Peak 2203 from cnoeabs.peaks (1.86, 1.55, 24.78 ppm; 2.98 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 77 + HG2 LYS 77 OK 85 85 100 100 2.3-3.0 3.0=100 HD3 LYS 77 + HG3 LYS 77 OK 83 83 100 100 2.5-3.0 3.0=100 HB2 PRO 74 - HG3 LYS 77 far 6 58 10 - 4.5-7.9 HB2 PRO 74 - HG2 LYS 77 far 0 60 0 - 4.8-8.5 HB ILE 16 - HG2 LYS 77 far 0 88 0 - 7.0-9.9 HB ILE 16 - HG3 LYS 77 far 0 86 0 - 8.2-9.7 HB ILE 37 - HG3 LYS 77 far 0 84 0 - 8.5-11.9 HB ILE 37 - HG2 LYS 77 far 0 87 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (1.86, 1.55, 24.78 ppm; 2.98 A): 4 out of 10 assignments used, quality = 1.00: * HB3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 77 + HG2 LYS 77 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 LYS 77 + HG3 LYS 77 OK 85 85 100 100 2.5-3.0 3.0=100 HB2 PRO 74 - HG3 LYS 77 far 5 52 10 - 4.5-7.9 HB2 PRO 74 - HG2 LYS 77 far 0 54 0 - 4.8-8.5 HB ILE 16 - HG2 LYS 77 far 0 87 0 - 7.0-9.9 HB ILE 16 - HG3 LYS 77 far 0 84 0 - 8.2-9.7 HB ILE 37 - HG3 LYS 77 far 0 82 0 - 8.5-11.9 HB ILE 37 - HG2 LYS 77 far 0 85 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (1.47, 1.55, 24.78 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 80 - HG2 LYS 77 far 0 67 0 - 4.2-7.5 HG12 ILE 80 - HG3 LYS 77 far 0 65 0 - 5.7-6.8 HB2 LYS 41 - HG3 LYS 44 far 0 100 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (1.55, 1.55, 24.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 44 + HG3 LYS 44 OK 100 100 - 100 HG2 LYS 77 + HG2 LYS 77 OK 77 77 - 100 HG3 LYS 77 + HG3 LYS 77 OK 74 74 - 100 Peak 2207 from cnoeabs.peaks (1.68, 1.55, 24.78 ppm; 2.53 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 44 + HG3 LYS 44 OK 97 100 100 97 2.3-3.0 3.0=62, 2198/1.8=28...(39) HD3 LYS 44 + HG3 LYS 44 OK 97 100 100 97 2.4-3.0 3.0=62, 2198/1.8=28...(39) HD2 LYS 77 + HG2 LYS 77 OK 58 65 100 89 2.2-3.0 3.0=63, ~3267=15...(21) HD2 LYS 77 + HG3 LYS 77 OK 56 63 100 89 2.2-3.0 3.0=63, ~3267=15...(21) HD2 LYS 45 - HG3 LYS 44 far 0 78 0 - 5.1-9.5 QB ALA 79 - HG3 LYS 77 far 0 77 0 - 5.6-7.6 QB ALA 79 - HG2 LYS 77 far 0 79 0 - 5.6-7.5 HD3 LYS 45 - HG3 LYS 44 far 0 83 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (1.68, 1.55, 24.78 ppm; 2.53 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 44 + HG3 LYS 44 OK 97 100 100 97 2.3-3.0 3.0=62, 2199/1.8=28...(39) * HD3 LYS 44 + HG3 LYS 44 OK 97 100 100 97 2.4-3.0 3.0=62, 2199/1.8=28...(39) HD2 LYS 77 + HG2 LYS 77 OK 59 67 100 89 2.2-3.0 3.0=63, ~3267=15...(22) HD2 LYS 77 + HG3 LYS 77 OK 58 65 100 89 2.2-3.0 3.0=63, ~3267=15...(21) HD2 LYS 45 - HG3 LYS 44 far 0 81 0 - 5.1-9.5 QB ALA 79 - HG3 LYS 77 far 0 75 0 - 5.6-7.6 QB ALA 79 - HG2 LYS 77 far 0 77 0 - 5.6-7.5 HD3 LYS 45 - HG3 LYS 44 far 0 85 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (3.02, 1.55, 24.78 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=96, 2232/1.8=44...(64) HE3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.4-4.2 3.9=96, 2241/1.8=44...(64) HE2 LYS 45 - HG3 LYS 44 far 8 76 10 - 5.0-10.1 HE3 LYS 45 - HG3 LYS 44 far 4 76 5 - 4.1-10.4 HB2 SER 75 - HG3 LYS 77 far 0 65 0 - 6.3-10.1 HB2 SER 75 - HG2 LYS 77 far 0 67 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (3.02, 1.55, 24.78 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.4-4.2 3.9=96, 2241/1.8=44...(64) HE2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=96, 2232/1.8=44...(64) HE2 LYS 45 - HG3 LYS 44 far 7 73 10 - 5.0-10.1 HE3 LYS 45 - HG3 LYS 44 far 4 73 5 - 4.1-10.4 HB2 SER 75 - HG3 LYS 77 far 0 67 0 - 6.3-10.1 HB2 SER 75 - HG2 LYS 77 far 0 69 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (3.99, 1.68, 28.46 ppm; 3.79 A): 2 out of 13 assignments used, quality = 1.00: * HA LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.3-4.9 2171=49, 2172/1.8=37...(30) HA LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.6-4.6 2171=49, 2171/1.8=37...(30) HA SER 75 - HD2 LYS 77 poor 8 38 20 - 4.7-7.6 HB3 SER 96 - HD2 LYS 94 lone 1 63 95 2 3.5-5.6 HB3 SER 96 - HD3 LYS 94 lone 0 63 35 2 4.8-6.8 ~4949=1 HA LYS 44 - HD2 LYS 45 far 0 66 0 - 5.6-8.4 HA GLU 28 - HG12 ILE 27 far 0 41 0 - 6.2-6.4 HA ARG 57 - HD3 LYS 63 far 0 38 0 - 6.3-8.7 HB2 SER 29 - HG12 ILE 27 far 0 38 0 - 6.6-8.9 HA LYS 44 - HD3 LYS 45 far 0 72 0 - 6.8-9.1 HA ARG 57 - HD3 LYS 61 far 0 45 0 - 8.1-11.9 HB3 SER 96 - HD2 LYS 77 far 0 40 0 - 8.8-13.1 HA ARG 57 - HD2 LYS 61 far 0 45 0 - 9.0-12.0 Violated in 3 structures by 0.00 A. Peak 2212 from cnoeabs.peaks (1.86, 1.68, 28.46 ppm; 2.84 A): 9 out of 23 assignments used, quality = 1.00: * HB2 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.1-4.0 3.8=42, 2.9/2198=23...(51) HB2 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-4.2 3.8=42, 2.9/2198=23...(51) HB3 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.0-4.2 3.8=42, 2.9/2198=23...(51) HB3 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-3.9 3.8=42, 2.9/2198=23...(51) HD3 LYS 77 + HD2 LYS 77 OK 67 67 100 100 1.8-1.8 1.8=100 HB2 LYS 61 + HD2 LYS 61 OK 58 60 100 96 2.2-3.7 3.9=39, 2771/1.8=19...(60) HB2 LYS 61 + HD3 LYS 61 OK 58 60 100 96 2.0-3.7 3.9=39, 2771/1.8=19...(60) HB2 LYS 63 + HD3 LYS 63 OK 53 53 100 99 2.4-4.0 3.9=38, 1.8/2913=38...(49) HB ILE 27 + HG12 ILE 27 OK 44 44 100 100 2.3-2.6 2.8=100 HB2 LYS 44 - HD2 LYS 45 far 7 66 10 - 3.8-8.4 HB2 LYS 61 - HD3 LYS 63 far 0 51 0 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 45 0 - 4.8-8.7 HB3 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 65 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.5-9.6 HB2 PRO 92 - HD3 LYS 94 far 0 95 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 62 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 97 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 95 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 69 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 68 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 62 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 97 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (1.86, 1.68, 28.46 ppm; 2.84 A): 9 out of 27 assignments used, quality = 1.00: * HB3 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.0-4.2 3.8=42, 2.9/2198=23...(51) HB3 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-3.9 3.8=42, 2.9/2198=23...(51) HB2 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.1-4.0 3.8=42, 2.9/2198=23...(51) HB2 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-4.2 3.8=42, 2.9/2198=23...(51) HD3 LYS 77 + HD2 LYS 77 OK 69 69 100 100 1.8-1.8 1.8=100 HB2 LYS 63 + HD3 LYS 63 OK 58 58 100 99 2.4-4.0 2903=38, 1.8/2913=38...(49) HB2 LYS 61 + HD2 LYS 61 OK 51 54 100 95 2.2-3.7 3.9=39, 2771/1.8=16...(60) HB2 LYS 61 + HD3 LYS 61 OK 51 54 100 95 2.0-3.7 3.9=39, 2770/1.8=16...(60) HB ILE 27 + HG12 ILE 27 OK 45 45 100 100 2.3-2.6 2.8=100 HB2 LEU 62 - HD3 LYS 61 far 7 45 15 - 4.1-7.4 HB2 LYS 44 - HD2 LYS 45 far 7 65 10 - 3.8-8.4 HB2 LYS 61 - HD3 LYS 63 far 0 46 0 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 40 0 - 4.8-8.7 HB2 LEU 62 - HD2 LYS 61 far 0 45 0 - 5.2-8.0 HB3 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 66 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.5-9.6 HB2 LEU 62 - HD3 LYS 63 far 0 38 0 - 5.8-8.5 HB2 PRO 92 - HD3 LYS 94 far 0 97 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 68 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 96 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 97 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 68 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 66 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 68 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 96 0 - 8.6-11.0 HB2 LEU 62 - HG12 ILE 27 far 0 21 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (1.47, 1.68, 28.46 ppm; 2.78 A): 3 out of 18 assignments used, quality = 1.00: * HG2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=82, 2199/1.8=33...(51) HG2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=82, 2198/1.8=33...(51) HG LEU 53 + HG12 ILE 27 OK 21 24 100 89 2.5-3.5 ~4975=25, ~5812=23...(18) HB ILE 51 - HG12 ILE 27 far 6 38 15 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 51 0 - 5.0-7.2 HG2 LYS 44 - HD2 LYS 45 far 0 66 0 - 5.5-10.2 HG2 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.7-10.7 QB ALA 31 - HG12 ILE 27 far 0 43 0 - 6.4-6.7 HB2 LYS 41 - HD3 LYS 44 far 0 100 0 - 7.4-10.9 HB2 LYS 41 - HD2 LYS 44 far 0 100 0 - 7.6-11.1 HG12 ILE 80 - HD2 LYS 94 far 0 77 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 55 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 77 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 32 0 - 8.6-10.1 HG2 LYS 86 - HD3 LYS 94 far 0 70 0 - 8.6-11.1 QG2 THR 67 - HD2 LYS 94 far 0 77 0 - 8.9-10.8 HG2 LYS 86 - HD2 LYS 94 far 0 70 0 - 9.1-11.3 QG2 THR 67 - HD3 LYS 94 far 0 77 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (1.55, 1.68, 28.46 ppm; 2.50 A): 7 out of 17 assignments used, quality = 1.00: * HG3 LYS 44 + HD2 LYS 44 OK 96 100 100 96 2.3-3.0 3.0=60, 1.8/2198=27...(36) HG3 LYS 44 + HD3 LYS 44 OK 96 100 100 96 2.4-3.0 3.0=60, 1.8/2198=27...(36) HB3 LYS 94 + HD3 LYS 94 OK 73 83 90 98 3.5-4.2 3.4=38, 3877/2.9=31...(47) HB3 LYS 94 + HD2 LYS 94 OK 65 83 80 98 3.5-4.2 3.4=38, 3877/2.9=31...(47) HG2 LYS 77 + HD2 LYS 77 OK 52 60 100 87 2.2-3.0 3.0=60, ~3267=14...(23) HG3 LYS 77 + HD2 LYS 77 OK 51 58 100 87 2.2-3.0 3.0=60, ~3267=14...(23) HB3 LYS 63 + HD3 LYS 63 OK 39 46 90 95 2.5-4.1 1.8/2903=30, 3.9=26...(40) HG3 LYS 44 - HD2 LYS 45 far 0 66 0 - 5.1-9.5 HB3 LEU 62 - HD3 LYS 63 far 0 40 0 - 5.4-7.4 HB3 LEU 62 - HD3 LYS 61 far 0 47 0 - 5.6-8.5 HG3 LYS 44 - HD3 LYS 45 far 0 72 0 - 6.0-10.2 HB3 LEU 62 - HD2 LYS 61 far 0 47 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 54 0 - 7.5-11.5 HB3 PRO 49 - HG12 ILE 27 far 0 43 0 - 7.7-8.2 HB3 LYS 63 - HD3 LYS 61 far 0 54 0 - 8.4-11.3 HB3 LEU 62 - HG12 ILE 27 far 0 23 0 - 9.3-10.3 HD2 LYS 86 - HD3 LYS 94 far 0 91 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (1.68, 1.68, 28.46 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: * HD2 LYS 44 + HD2 LYS 44 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 97 97 - 100 HD3 LYS 94 + HD3 LYS 94 OK 97 97 - 100 HD3 LYS 61 + HD3 LYS 61 OK 85 85 - 100 HD2 LYS 61 + HD2 LYS 61 OK 85 85 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HD3 LYS 45 + HD3 LYS 45 OK 53 53 - 100 HD2 LYS 77 + HD2 LYS 77 OK 49 49 - 100 HD2 LYS 45 + HD2 LYS 45 OK 44 44 - 100 HG12 ILE 27 + HG12 ILE 27 OK 29 29 - 100 Peak 2217 from cnoeabs.peaks (1.68, 1.68, 28.46 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: HD2 LYS 44 + HD2 LYS 44 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD3 LYS 61 + HD3 LYS 61 OK 85 85 - 100 HD2 LYS 61 + HD2 LYS 61 OK 85 85 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HD3 LYS 45 + HD3 LYS 45 OK 55 55 - 100 HD2 LYS 77 + HD2 LYS 77 OK 51 51 - 100 HD2 LYS 45 + HD2 LYS 45 OK 46 46 - 100 HG12 ILE 27 + HG12 ILE 27 OK 27 27 - 100 Reference assignment not found: HD3 LYS 44 - HD2 LYS 44 Peak 2218 from cnoeabs.peaks (3.02, 1.68, 28.46 ppm; 2.83 A): 12 out of 23 assignments used, quality = 1.00: * HE2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.4-3.0 3.0=88, 2232/3.0=19...(46) HE3 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2232/3.0=19...(46) HE3 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE3 LYS 61 + HD2 LYS 61 OK 74 75 100 98 2.5-3.0 2.9=90, 2773/3.9=10...(47) HE3 LYS 61 + HD3 LYS 61 OK 74 75 100 98 2.3-3.0 2.9=90, 2773/3.9=10...(46) HE2 LYS 61 + HD3 LYS 61 OK 73 73 100 99 2.3-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 61 + HD2 LYS 61 OK 73 73 100 99 2.2-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 45 + HD3 LYS 45 OK 46 47 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE3 LYS 45 + HD3 LYS 45 OK 46 47 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE2 LYS 45 + HD2 LYS 45 OK 42 43 100 97 2.4-3.0 3.0=86, 3.5/2284=15...(43) HE3 LYS 45 + HD2 LYS 45 OK 42 43 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE2 LYS 45 - HD2 LYS 44 far 4 76 5 - 4.3-10.6 HE2 LYS 45 - HD3 LYS 44 far 4 76 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 4 72 5 - 4.0-12.5 HE3 LYS 44 - HD2 LYS 45 far 0 66 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 76 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 76 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 65 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 66 0 - 6.4-12.1 HB2 SER 75 - HD2 LYS 77 far 0 51 0 - 6.9-9.8 HE2 LYS 61 - HD3 LYS 63 far 0 63 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (3.02, 1.68, 28.46 ppm; 2.83 A): 12 out of 23 assignments used, quality = 1.00: HE2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.4-3.0 3.0=88, 2232/3.0=19...(46) * HE3 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE3 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2232/3.0=19...(46) HE2 LYS 61 + HD3 LYS 61 OK 74 75 100 99 2.3-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 61 + HD2 LYS 61 OK 74 75 100 99 2.2-3.0 2.9=90, 2829/3.0=13...(64) HE3 LYS 61 + HD3 LYS 61 OK 72 73 100 98 2.3-3.0 2.9=90, 1.8/2830=10...(46) HE3 LYS 61 + HD2 LYS 61 OK 72 73 100 98 2.5-3.0 2.9=90, 1.8/2830=10...(46) HE2 LYS 45 + HD3 LYS 45 OK 44 46 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE3 LYS 45 + HD3 LYS 45 OK 44 46 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE2 LYS 45 + HD2 LYS 45 OK 40 41 100 97 2.4-3.0 3.0=86, 3.5/2284=15...(43) HE3 LYS 45 + HD2 LYS 45 OK 40 41 100 97 2.3-3.0 3.0=86, 3.5/2284=15...(43) HE2 LYS 45 - HD2 LYS 44 far 4 73 5 - 4.3-10.6 HE2 LYS 45 - HD3 LYS 44 far 4 73 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 4 72 5 - 4.0-12.5 HE3 LYS 44 - HD2 LYS 45 far 0 66 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 73 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 73 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 72 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 63 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 66 0 - 6.4-12.1 HB2 SER 75 - HD2 LYS 77 far 0 52 0 - 6.9-9.8 HE2 LYS 61 - HD3 LYS 63 far 0 65 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (3.99, 1.68, 28.46 ppm; 3.79 A): 2 out of 13 assignments used, quality = 1.00: HA LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.3-4.9 2172=49, 2172/1.8=37...(30) * HA LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.6-4.6 2172=49, 2171/1.8=37...(30) HA SER 75 - HD2 LYS 77 poor 8 40 20 - 4.7-7.6 HB3 SER 96 - HD2 LYS 94 lone 1 62 95 2 3.5-5.6 HB3 SER 96 - HD3 LYS 94 lone 0 62 35 2 4.8-6.8 ~4949=1 HA LYS 44 - HD2 LYS 45 far 0 69 0 - 5.6-8.4 HA GLU 28 - HG12 ILE 27 far 0 39 0 - 6.2-6.4 HA ARG 57 - HD3 LYS 63 far 0 38 0 - 6.3-8.7 HB2 SER 29 - HG12 ILE 27 far 0 35 0 - 6.6-8.9 HA LYS 44 - HD3 LYS 45 far 0 75 0 - 6.8-9.1 HA ARG 57 - HD3 LYS 61 far 0 45 0 - 8.1-11.9 HB3 SER 96 - HD2 LYS 77 far 0 42 0 - 8.8-13.1 HA ARG 57 - HD2 LYS 61 far 0 45 0 - 9.0-12.0 Violated in 3 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (1.86, 1.68, 28.46 ppm; 2.84 A): 9 out of 23 assignments used, quality = 1.00: HB2 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.1-4.0 3.8=42, 2.9/2199=23...(51) * HB2 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-4.2 3.8=42, 2.9/2199=23...(51) HB3 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.0-4.2 3.8=42, 2.9/2199=23...(51) HB3 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-3.9 3.8=42, 2.9/2199=23...(51) HD3 LYS 77 + HD2 LYS 77 OK 70 70 100 100 1.8-1.8 1.8=100 HB2 LYS 61 + HD2 LYS 61 OK 58 60 100 96 2.2-3.7 3.9=39, 2771/1.8=19...(60) HB2 LYS 61 + HD3 LYS 61 OK 58 60 100 96 2.0-3.7 3.9=39, 2771/1.8=19...(60) HB2 LYS 63 + HD3 LYS 63 OK 53 53 100 99 2.4-4.0 3.9=38, 1.8/2913=38...(49) HB ILE 27 + HG12 ILE 27 OK 42 42 100 100 2.3-2.6 2.8=100 HB2 LYS 44 - HD2 LYS 45 far 7 69 10 - 3.8-8.4 HB2 LYS 61 - HD3 LYS 63 far 0 51 0 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 48 0 - 4.8-8.7 HB3 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 69 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.5-9.6 HB2 PRO 92 - HD3 LYS 94 far 0 95 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 62 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 96 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 95 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 72 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 71 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 62 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 96 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (1.86, 1.68, 28.46 ppm; 2.84 A): 9 out of 27 assignments used, quality = 1.00: HB3 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.0-4.2 3.8=42, 2.9/2199=23...(51) * HB3 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-3.9 3.8=42, 2.9/2199=23...(51) HB2 LYS 44 + HD2 LYS 44 OK 98 100 100 98 2.1-4.0 3.8=42, 2.9/2199=23...(51) HB2 LYS 44 + HD3 LYS 44 OK 98 100 100 98 2.1-4.2 3.8=42, 2.9/2199=23...(51) HD3 LYS 77 + HD2 LYS 77 OK 72 72 100 100 1.8-1.8 1.8=100 HB2 LYS 63 + HD3 LYS 63 OK 58 58 100 99 2.4-4.0 2903=38, 1.8/2913=38...(49) HB2 LYS 61 + HD2 LYS 61 OK 51 54 100 95 2.2-3.7 3.9=39, 2770/1.8=16...(60) HB2 LYS 61 + HD3 LYS 61 OK 51 54 100 95 2.0-3.7 3.9=39, 2771/1.8=16...(60) HB ILE 27 + HG12 ILE 27 OK 43 43 100 100 2.3-2.6 2.8=100 HB2 LYS 44 - HD2 LYS 45 far 7 69 10 - 3.8-8.4 HB2 LEU 62 - HD3 LYS 61 far 7 45 15 - 4.1-7.4 HB2 LYS 61 - HD3 LYS 63 far 0 45 0 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 42 0 - 4.8-8.7 HB2 LEU 62 - HD2 LYS 61 far 0 45 0 - 5.2-8.0 HB3 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 69 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.5-9.6 HB2 LEU 62 - HD3 LYS 63 far 0 38 0 - 5.8-8.5 HB2 PRO 92 - HD3 LYS 94 far 0 96 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 68 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 96 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 96 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 71 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 69 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 68 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 96 0 - 8.6-11.0 HB2 LEU 62 - HG12 ILE 27 far 0 20 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (1.47, 1.68, 28.46 ppm; 2.78 A): 2 out of 18 assignments used, quality = 1.00: HG2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=82, 2199/1.8=33...(51) * HG2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=82, 2198/1.8=33...(51) HG LEU 53 - HG12 ILE 27 poor 20 22 100 88 2.5-3.5 ~4975=25, ~5812=23...(18) HB ILE 51 - HG12 ILE 27 far 5 35 15 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 53 0 - 5.0-7.2 HG2 LYS 44 - HD2 LYS 45 far 0 69 0 - 5.5-10.2 HG2 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.7-10.7 QB ALA 31 - HG12 ILE 27 far 0 40 0 - 6.4-6.7 HB2 LYS 41 - HD3 LYS 44 far 0 100 0 - 7.4-10.9 HB2 LYS 41 - HD2 LYS 44 far 0 100 0 - 7.6-11.1 HG12 ILE 80 - HD2 LYS 94 far 0 76 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 55 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 76 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 30 0 - 8.6-10.1 HG2 LYS 86 - HD3 LYS 94 far 0 70 0 - 8.6-11.1 QG2 THR 67 - HD2 LYS 94 far 0 76 0 - 8.9-10.8 HG2 LYS 86 - HD2 LYS 94 far 0 70 0 - 9.1-11.3 QG2 THR 67 - HD3 LYS 94 far 0 76 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (1.55, 1.68, 28.46 ppm; 2.50 A): 7 out of 17 assignments used, quality = 1.00: HG3 LYS 44 + HD2 LYS 44 OK 96 100 100 96 2.3-3.0 3.0=60, 1.8/2199=27...(36) * HG3 LYS 44 + HD3 LYS 44 OK 96 100 100 96 2.4-3.0 3.0=60, 1.8/2199=27...(36) HB3 LYS 94 + HD3 LYS 94 OK 72 82 90 98 3.5-4.2 3.4=38, 3877/2.9=31...(47) HB3 LYS 94 + HD2 LYS 94 OK 64 82 80 98 3.5-4.2 3.4=38, 3877/2.9=31...(47) HG2 LYS 77 + HD2 LYS 77 OK 54 63 100 87 2.2-3.0 3.0=60, ~3267=14...(23) HG3 LYS 77 + HD2 LYS 77 OK 53 61 100 87 2.2-3.0 3.0=60, ~3267=14...(23) HB3 LYS 63 + HD3 LYS 63 OK 39 45 90 95 2.5-4.1 1.8/2903=30, 3.9=26...(40) HG3 LYS 44 - HD2 LYS 45 far 0 69 0 - 5.1-9.5 HB3 LEU 62 - HD3 LYS 63 far 0 40 0 - 5.4-7.4 HB3 LEU 62 - HD3 LYS 61 far 0 47 0 - 5.6-8.5 HG3 LYS 44 - HD3 LYS 45 far 0 75 0 - 6.0-10.2 HB3 LEU 62 - HD2 LYS 61 far 0 47 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 54 0 - 7.5-11.5 HB3 PRO 49 - HG12 ILE 27 far 0 40 0 - 7.7-8.2 HB3 LYS 63 - HD3 LYS 61 far 0 54 0 - 8.4-11.3 HB3 LEU 62 - HG12 ILE 27 far 0 21 0 - 9.3-10.3 HD2 LYS 86 - HD3 LYS 94 far 0 90 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.68, 1.68, 28.46 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: HD3 LYS 44 + HD3 LYS 44 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD3 LYS 61 + HD3 LYS 61 OK 85 85 - 100 HD2 LYS 61 + HD2 LYS 61 OK 85 85 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HD3 LYS 45 + HD3 LYS 45 OK 55 55 - 100 HD2 LYS 77 + HD2 LYS 77 OK 51 51 - 100 HD2 LYS 45 + HD2 LYS 45 OK 47 47 - 100 HG12 ILE 27 + HG12 ILE 27 OK 27 27 - 100 Reference assignment not found: HD2 LYS 44 - HD3 LYS 44 Peak 2226 from cnoeabs.peaks (1.68, 1.68, 28.46 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: * HD3 LYS 44 + HD3 LYS 44 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD3 LYS 61 + HD3 LYS 61 OK 85 85 - 100 HD2 LYS 61 + HD2 LYS 61 OK 85 85 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HD3 LYS 45 + HD3 LYS 45 OK 57 57 - 100 HD2 LYS 77 + HD2 LYS 77 OK 53 53 - 100 HD2 LYS 45 + HD2 LYS 45 OK 49 49 - 100 HG12 ILE 27 + HG12 ILE 27 OK 26 26 - 100 Peak 2227 from cnoeabs.peaks (3.02, 1.68, 28.46 ppm; 2.83 A): 12 out of 23 assignments used, quality = 1.00: HE2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.4-3.0 3.0=88, 2232/3.0=19...(46) * HE2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2232/3.0=19...(46) HE3 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE3 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE3 LYS 61 + HD2 LYS 61 OK 74 75 100 98 2.5-3.0 2.9=90, 2773/3.9=10...(47) HE3 LYS 61 + HD3 LYS 61 OK 74 75 100 98 2.3-3.0 2.9=90, 2773/3.9=10...(46) HE2 LYS 61 + HD3 LYS 61 OK 72 73 100 99 2.3-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 61 + HD2 LYS 61 OK 72 73 100 99 2.2-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 45 + HD3 LYS 45 OK 48 50 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE3 LYS 45 + HD3 LYS 45 OK 48 50 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE2 LYS 45 + HD2 LYS 45 OK 44 45 100 97 2.4-3.0 3.0=86, 3.5/2284=16...(43) HE3 LYS 45 + HD2 LYS 45 OK 44 45 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE2 LYS 45 - HD3 LYS 44 far 4 76 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 4 76 5 - 4.3-10.6 HE3 LYS 44 - HD3 LYS 45 far 4 75 5 - 4.0-12.5 HE3 LYS 44 - HD2 LYS 45 far 0 69 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 76 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 76 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 65 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 69 0 - 6.4-12.1 HB2 SER 75 - HD2 LYS 77 far 0 53 0 - 6.9-9.8 HE2 LYS 61 - HD3 LYS 63 far 0 63 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (3.02, 1.68, 28.46 ppm; 2.83 A): 12 out of 23 assignments used, quality = 1.00: * HE3 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE2 LYS 44 + HD3 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2232/3.0=19...(46) HE3 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.3-3.0 3.0=88, 2241/3.0=19...(46) HE2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.4-3.0 3.0=88, 2232/3.0=19...(46) HE2 LYS 61 + HD3 LYS 61 OK 74 75 100 99 2.3-3.0 2.9=90, 2829/3.0=13...(64) HE2 LYS 61 + HD2 LYS 61 OK 74 75 100 99 2.2-3.0 2.9=90, 2829/3.0=13...(64) HE3 LYS 61 + HD3 LYS 61 OK 72 73 100 98 2.3-3.0 2.9=90, 1.8/2830=10...(46) HE3 LYS 61 + HD2 LYS 61 OK 72 73 100 98 2.5-3.0 2.9=90, 1.8/2830=10...(46) HE2 LYS 45 + HD3 LYS 45 OK 47 48 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE3 LYS 45 + HD3 LYS 45 OK 47 48 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE2 LYS 45 + HD2 LYS 45 OK 42 43 100 97 2.4-3.0 3.0=86, 3.5/2284=16...(43) HE3 LYS 45 + HD2 LYS 45 OK 42 43 100 97 2.3-3.0 3.0=86, 3.5/2284=16...(43) HE3 LYS 44 - HD3 LYS 45 far 4 75 5 - 4.0-12.5 HE2 LYS 45 - HD3 LYS 44 far 4 73 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 4 73 5 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 69 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 73 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 73 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 75 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 63 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 69 0 - 6.4-12.1 HB2 SER 75 - HD2 LYS 77 far 0 55 0 - 6.9-9.8 HE2 LYS 61 - HD3 LYS 63 far 0 65 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (3.99, 3.02, 41.80 ppm; 6.08 A): 2 out of 10 assignments used, quality = 1.00: HA LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.1-6.2 6.3=89, 2171/3.0=49...(28) * HA LYS 44 + HE2 LYS 44 OK 100 100 100 100 3.5-6.1 6.3=89, 2171/3.0=49...(28) HA GLU 28 - HE2 LYS 35 far 13 88 15 - 6.8-9.1 HA LYS 44 - HE2 LYS 45 far 9 63 15 - 6.3-9.7 HA GLU 28 - HE3 LYS 35 far 4 88 5 - 7.3-10.2 HA LYS 44 - HE3 LYS 45 far 3 63 5 - 6.5-9.7 HA ARG 57 - HE3 LYS 61 far 0 46 0 - 9.0-11.0 HB2 SER 29 - HE2 LYS 35 far 0 83 0 - 9.2-12.1 HB2 SER 29 - HE3 LYS 35 far 0 83 0 - 9.3-12.0 HA ARG 57 - HE2 LYS 61 far 0 44 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (1.86, 3.02, 41.80 ppm; 4.08 A): 6 out of 14 assignments used, quality = 1.00: * HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=64, 2.9/2232=37...(51) HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=64, 2.9/2232=37...(51) HB3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2232=37...(51) HB3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2232=37...(51) HB2 LYS 61 + HE3 LYS 61 OK 61 61 100 100 2.5-5.5 5.0=54, 1.8/2783=37...(48) HB2 LYS 61 + HE2 LYS 61 OK 59 59 100 100 3.1-4.7 5.0=54, 1.8/2782=36...(65) HB2 LYS 44 - HE2 LYS 45 far 9 63 15 - 5.2-8.9 HB2 LYS 44 - HE3 LYS 45 far 3 63 5 - 5.3-9.9 HB3 LYS 44 - HE3 LYS 45 far 3 62 5 - 5.1-9.6 HB3 LYS 44 - HE2 LYS 45 far 0 62 0 - 5.8-9.3 HB2 LYS 63 - HE3 LYS 61 far 0 63 0 - 8.1-12.9 HB ILE 37 - HE3 LYS 35 far 0 93 0 - 8.5-10.5 HB2 LYS 63 - HE2 LYS 61 far 0 61 0 - 8.5-13.1 HB ILE 37 - HE2 LYS 35 far 0 93 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (1.86, 3.02, 41.80 ppm; 4.08 A): 6 out of 16 assignments used, quality = 1.00: * HB3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2232=37...(51) HB3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2232=37...(51) HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=64, 2.9/2232=37...(51) HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=64, 2.9/2232=37...(51) HB2 LYS 61 + HE3 LYS 61 OK 54 55 100 100 2.5-5.5 5.0=54, 1.8/2783=37...(48) HB2 LYS 61 + HE2 LYS 61 OK 53 53 100 100 3.1-4.7 5.0=54, 1.8/2782=36...(65) HB2 LEU 62 - HE3 LYS 61 poor 11 46 25 - 3.5-8.7 HB2 LEU 62 - HE2 LYS 61 poor 11 44 25 - 3.1-9.2 HB2 LYS 44 - HE2 LYS 45 far 9 62 15 - 5.2-8.9 HB3 LYS 44 - HE3 LYS 45 far 3 63 5 - 5.1-9.6 HB2 LYS 44 - HE3 LYS 45 far 3 62 5 - 5.3-9.9 HB3 LYS 44 - HE2 LYS 45 far 0 63 0 - 5.8-9.3 HB2 LYS 63 - HE3 LYS 61 far 0 69 0 - 8.1-12.9 HB ILE 37 - HE3 LYS 35 far 0 91 0 - 8.5-10.5 HB2 LYS 63 - HE2 LYS 61 far 0 67 0 - 8.5-13.1 HB ILE 37 - HE2 LYS 35 far 0 91 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.47, 3.02, 41.80 ppm; 3.33 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=61, 1.8/2233=32...(71) HG2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.1-4.2 3.9=61, 1.8/2233=32...(71) QB ALA 31 - HE2 LYS 35 far 5 90 5 - 4.5-7.1 HG2 LYS 44 - HE2 LYS 45 far 3 63 5 - 3.7-10.2 HG2 LYS 44 - HE3 LYS 45 far 3 63 5 - 4.0-10.5 QB ALA 31 - HE3 LYS 35 far 0 90 0 - 5.0-7.6 HB2 LYS 41 - HE2 LYS 44 far 0 100 0 - 7.0-13.0 HB2 LYS 41 - HE3 LYS 44 far 0 100 0 - 7.2-12.8 Violated in 4 structures by 0.01 A. Peak 2233 from cnoeabs.peaks (1.55, 3.02, 41.80 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=74, 1.8/2232=39...(64) HG3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.4-4.2 3.9=74, 1.8/2232=39...(64) HB3 LEU 62 - HE2 LYS 61 poor 9 46 20 - 4.8-10.6 HG3 LYS 44 - HE3 LYS 45 far 3 63 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 3 63 5 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 61 far 0 48 0 - 5.1-10.1 HB3 LYS 63 - HE3 LYS 61 far 0 55 0 - 8.1-12.5 HB3 PRO 49 - HE2 LYS 35 far 0 90 0 - 8.1-11.8 HB3 LYS 63 - HE2 LYS 61 far 0 53 0 - 8.5-12.5 HB3 PRO 49 - HE3 LYS 35 far 0 90 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.68, 3.02, 41.80 ppm; 2.44 A): 14 out of 34 assignments used, quality = 1.00: HD2 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) * HD2 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.4-3.0 3.0=56, 3.0/2232=13...(39) HD3 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) HD3 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) HD3 LYS 35 + HE3 LYS 35 OK 81 94 100 86 2.2-3.0 3.0=55, 3.0/1833=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 94 100 86 2.2-2.9 3.0=55, 3.0/1833=13...(18) HD3 LYS 61 + HE2 LYS 61 OK 75 84 100 89 2.3-3.0 2.9=58, 1.8/2822=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 75 84 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 74 86 100 86 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 74 86 100 86 2.5-3.0 2.9=58, 2822/1.8=9...(24) HD3 LYS 45 + HE3 LYS 45 OK 38 45 100 84 2.3-3.0 3.0=55, 2301/3.5=9...(39) HD3 LYS 45 + HE2 LYS 45 OK 38 45 100 84 2.3-3.0 3.0=55, 2301/3.5=9...(39) HD2 LYS 45 + HE3 LYS 45 OK 36 42 100 85 2.3-3.0 3.0=55, 2301/3.5=9...(43) HD2 LYS 45 + HE2 LYS 45 OK 36 42 100 85 2.4-3.0 3.0=55, 2301/3.5=9...(43) HB3 LYS 61 - HE3 LYS 61 poor 20 59 40 83 2.2-4.8 5.0=11, 1.8/2773=10...(42) HB3 LYS 61 - HE2 LYS 61 poor 17 57 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 83 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 63 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 63 0 - 4.3-10.6 HD2 LYS 45 - HE3 LYS 44 far 0 78 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 63 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 63 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 83 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 94 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 86 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 78 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 94 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 84 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 88 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 86 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 86 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 88 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 86 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 86 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (1.68, 3.02, 41.80 ppm; 2.44 A): 14 out of 34 assignments used, quality = 1.00: HD2 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) HD2 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.4-3.0 3.0=56, 3.0/2232=13...(39) HD3 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) * HD3 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2232=13...(39) HD3 LYS 35 + HE3 LYS 35 OK 81 94 100 86 2.2-3.0 3.0=55, 3.0/1833=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 94 100 86 2.2-2.9 3.0=55, 3.0/1833=13...(18) HD3 LYS 61 + HE2 LYS 61 OK 75 84 100 89 2.3-3.0 2.9=58, 1.8/2812=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 75 84 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 74 86 100 86 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 74 86 100 86 2.5-3.0 2.9=58, 2822/1.8=9...(24) HD3 LYS 45 + HE3 LYS 45 OK 39 47 100 84 2.3-3.0 3.0=55, 2284/3.5=9...(39) HD3 LYS 45 + HE2 LYS 45 OK 39 47 100 84 2.3-3.0 3.0=55, 2284/3.5=9...(39) HD2 LYS 45 + HE3 LYS 45 OK 37 44 100 85 2.3-3.0 3.0=55, 2284/3.5=9...(43) HD2 LYS 45 + HE2 LYS 45 OK 37 44 100 85 2.4-3.0 3.0=55, 2284/3.5=9...(43) HB3 LYS 61 - HE3 LYS 61 poor 19 57 40 83 2.2-4.8 5.0=11, 1.8/2773=10...(42) HB3 LYS 61 - HE2 LYS 61 poor 16 55 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 85 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 63 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 63 0 - 4.3-10.6 HD2 LYS 45 - HE3 LYS 44 far 0 81 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 63 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 63 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 85 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 94 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 86 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 81 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 94 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 84 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 89 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 86 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 84 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 89 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 86 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 84 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2236 from cnoeabs.peaks (3.02, 3.02, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 44 + HE2 LYS 44 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 94 94 - 100 HE3 LYS 35 + HE3 LYS 35 OK 94 94 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 HE2 LYS 61 + HE2 LYS 61 OK 72 72 - 100 HE2 LYS 45 + HE2 LYS 45 OK 40 40 - 100 HE3 LYS 45 + HE3 LYS 45 OK 40 40 - 100 Peak 2237 from cnoeabs.peaks (3.02, 3.02, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 44 + HE2 LYS 44 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 94 94 - 100 HE3 LYS 35 + HE3 LYS 35 OK 94 94 - 100 HE3 LYS 61 + HE3 LYS 61 OK 74 74 - 100 HE2 LYS 61 + HE2 LYS 61 OK 74 74 - 100 HE2 LYS 45 + HE2 LYS 45 OK 39 39 - 100 HE3 LYS 45 + HE3 LYS 45 OK 39 39 - 100 Reference assignment not found: HE3 LYS 44 - HE2 LYS 44 Peak 2238 from cnoeabs.peaks (3.99, 3.02, 41.80 ppm; 6.08 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.1-6.2 6.3=89, 2171/3.0=49...(28) HA LYS 44 + HE2 LYS 44 OK 100 100 100 100 3.5-6.1 6.3=89, 2171/3.0=49...(28) HA GLU 28 - HE2 LYS 35 far 13 89 15 - 6.8-9.1 HA LYS 44 - HE2 LYS 45 far 9 59 15 - 6.3-9.7 HA GLU 28 - HE3 LYS 35 far 4 89 5 - 7.3-10.2 HA LYS 44 - HE3 LYS 45 far 3 59 5 - 6.5-9.7 HA ARG 57 - HE3 LYS 61 far 0 44 0 - 9.0-11.0 HB2 SER 29 - HE2 LYS 35 far 0 83 0 - 9.2-12.1 HB2 SER 29 - HE3 LYS 35 far 0 83 0 - 9.3-12.0 HA ARG 57 - HE2 LYS 61 far 0 46 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (1.86, 3.02, 41.80 ppm; 4.08 A): 6 out of 14 assignments used, quality = 1.00: HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=64, 2.9/2241=37...(51) * HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=64, 2.9/2241=37...(51) HB3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2241=37...(51) HB3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2241=37...(51) HB2 LYS 61 + HE2 LYS 61 OK 61 61 100 100 3.1-4.7 5.0=54, 1.8/2782=36...(65) HB2 LYS 61 + HE3 LYS 61 OK 59 59 100 100 2.5-5.5 5.0=54, 1.8/2783=37...(48) HB2 LYS 44 - HE2 LYS 45 far 9 59 15 - 5.2-8.9 HB2 LYS 44 - HE3 LYS 45 far 3 59 5 - 5.3-9.9 HB3 LYS 44 - HE3 LYS 45 far 3 59 5 - 5.1-9.6 HB3 LYS 44 - HE2 LYS 45 far 0 59 0 - 5.8-9.3 HB2 LYS 63 - HE3 LYS 61 far 0 61 0 - 8.1-12.9 HB ILE 37 - HE3 LYS 35 far 0 94 0 - 8.5-10.5 HB2 LYS 63 - HE2 LYS 61 far 0 63 0 - 8.5-13.1 HB ILE 37 - HE2 LYS 35 far 0 94 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (1.86, 3.02, 41.80 ppm; 4.08 A): 6 out of 16 assignments used, quality = 1.00: * HB3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2241=37...(51) HB3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.5-5.4 4.8=64, 2.9/2241=37...(51) HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.0-5.3 4.8=64, 2.9/2241=37...(51) HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-5.4 4.8=64, 2.9/2241=37...(51) HB2 LYS 61 + HE2 LYS 61 OK 55 55 100 100 3.1-4.7 5.0=54, 1.8/2782=36...(65) HB2 LYS 61 + HE3 LYS 61 OK 53 53 100 100 2.5-5.5 5.0=54, 1.8/2783=37...(48) HB2 LEU 62 - HE2 LYS 61 poor 11 46 25 - 3.1-9.2 HB2 LEU 62 - HE3 LYS 61 poor 11 44 25 - 3.5-8.7 HB2 LYS 44 - HE2 LYS 45 far 9 59 15 - 5.2-8.9 HB3 LYS 44 - HE3 LYS 45 far 3 59 5 - 5.1-9.6 HB2 LYS 44 - HE3 LYS 45 far 3 59 5 - 5.3-9.9 HB3 LYS 44 - HE2 LYS 45 far 0 59 0 - 5.8-9.3 HB2 LYS 63 - HE3 LYS 61 far 0 67 0 - 8.1-12.9 HB ILE 37 - HE3 LYS 35 far 0 92 0 - 8.5-10.5 HB2 LYS 63 - HE2 LYS 61 far 0 69 0 - 8.5-13.1 HB ILE 37 - HE2 LYS 35 far 0 92 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.47, 3.02, 41.80 ppm; 3.33 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.1-4.2 3.9=61, 1.8/2242=32...(71) HG2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=61, 1.8/2242=32...(71) QB ALA 31 - HE2 LYS 35 far 5 91 5 - 4.5-7.1 HG2 LYS 44 - HE2 LYS 45 far 3 59 5 - 3.7-10.2 HG2 LYS 44 - HE3 LYS 45 far 3 59 5 - 4.0-10.5 QB ALA 31 - HE3 LYS 35 far 0 91 0 - 5.0-7.6 HB2 LYS 41 - HE2 LYS 44 far 0 100 0 - 7.0-13.0 HB2 LYS 41 - HE3 LYS 44 far 0 100 0 - 7.2-12.8 Violated in 4 structures by 0.01 A. Peak 2242 from cnoeabs.peaks (1.55, 3.02, 41.80 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.4-4.2 3.9=74, 1.8/2241=39...(64) HG3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.2-4.2 3.9=74, 1.8/2241=39...(64) HB3 LEU 62 - HE2 LYS 61 poor 10 48 20 - 4.8-10.6 HG3 LYS 44 - HE3 LYS 45 far 3 59 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 3 59 5 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 61 far 0 46 0 - 5.1-10.1 HB3 LYS 63 - HE3 LYS 61 far 0 53 0 - 8.1-12.5 HB3 PRO 49 - HE2 LYS 35 far 0 91 0 - 8.1-11.8 HB3 LYS 63 - HE2 LYS 61 far 0 55 0 - 8.5-12.5 HB3 PRO 49 - HE3 LYS 35 far 0 91 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (1.68, 3.02, 41.80 ppm; 2.44 A): 14 out of 34 assignments used, quality = 1.00: * HD2 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD2 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.4-3.0 3.0=56, 3.0/2241=13...(39) HD3 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD3 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD3 LYS 35 + HE3 LYS 35 OK 81 94 100 86 2.2-3.0 3.0=55, 3.0/1833=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 94 100 86 2.2-2.9 3.0=55, 3.0/1833=13...(18) HD3 LYS 61 + HE2 LYS 61 OK 77 86 100 89 2.3-3.0 2.9=58, 1.8/2822=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 77 86 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 72 84 100 85 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 72 84 100 85 2.5-3.0 2.9=58, 2822/1.8=9...(24) HD3 LYS 45 + HE3 LYS 45 OK 36 43 100 84 2.3-3.0 3.0=55, 2301/3.5=9...(39) HD3 LYS 45 + HE2 LYS 45 OK 36 43 100 84 2.3-3.0 3.0=55, 2301/3.5=9...(39) HD2 LYS 45 + HE3 LYS 45 OK 34 40 100 85 2.3-3.0 3.0=55, 2301/3.5=9...(43) HD2 LYS 45 + HE2 LYS 45 OK 34 40 100 85 2.4-3.0 3.0=55, 2301/3.5=9...(43) HB3 LYS 61 - HE3 LYS 61 poor 19 57 40 83 2.2-4.8 5.0=11, 1.8/2773=9...(42) HB3 LYS 61 - HE2 LYS 61 poor 18 59 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 83 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 59 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 59 0 - 4.3-10.6 HD2 LYS 45 - HE3 LYS 44 far 0 78 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 59 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 59 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 83 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 95 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 84 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 78 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 95 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 86 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 89 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 84 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 86 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 89 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 84 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 86 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (1.68, 3.02, 41.80 ppm; 2.44 A): 14 out of 34 assignments used, quality = 1.00: HD2 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD2 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.4-3.0 3.0=56, 3.0/2241=13...(39) * HD3 LYS 44 + HE3 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD3 LYS 44 + HE2 LYS 44 OK 91 100 100 91 2.3-3.0 3.0=56, 3.0/2241=13...(39) HD3 LYS 35 + HE3 LYS 35 OK 81 94 100 86 2.2-3.0 3.0=55, 3.0/1833=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 94 100 86 2.2-2.9 3.0=55, 3.0/1833=13...(18) HD3 LYS 61 + HE2 LYS 61 OK 77 86 100 89 2.3-3.0 2.9=58, 1.8/2822=8...(40) HD2 LYS 61 + HE2 LYS 61 OK 77 86 100 89 2.2-3.0 2.9=58, 1.8/2812=8...(40) HD3 LYS 61 + HE3 LYS 61 OK 72 84 100 85 2.3-3.0 2.9=58, 2822/1.8=9...(24) HD2 LYS 61 + HE3 LYS 61 OK 72 84 100 85 2.5-3.0 2.9=58, 2822/1.8=9...(24) HD3 LYS 45 + HE3 LYS 45 OK 37 44 100 84 2.3-3.0 3.0=55, 2284/3.5=9...(39) HD3 LYS 45 + HE2 LYS 45 OK 37 44 100 84 2.3-3.0 3.0=55, 2284/3.5=9...(39) HD2 LYS 45 + HE3 LYS 45 OK 35 41 100 85 2.3-3.0 3.0=55, 2284/3.5=9...(43) HD2 LYS 45 + HE2 LYS 45 OK 35 41 100 85 2.4-3.0 3.0=55, 2284/3.5=9...(43) HB3 LYS 61 - HE3 LYS 61 poor 18 55 40 82 2.2-4.8 5.0=11, 1.8/2773=9...(41) HB3 LYS 61 - HE2 LYS 61 poor 17 57 30 - 2.5-5.4 HD3 LYS 45 - HE3 LYS 44 far 0 85 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 59 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 59 0 - 4.3-10.6 HD2 LYS 45 - HE3 LYS 44 far 0 81 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 59 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 59 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 85 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 95 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 84 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 81 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 95 0 - 6.7-9.4 HD3 LYS 63 - HE2 LYS 61 far 0 86 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 90 0 - 8.1-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 84 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 85 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 90 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 84 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 85 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (3.02, 3.02, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 44 + HE3 LYS 44 OK 100 100 - 100 HE2 LYS 44 + HE2 LYS 44 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 94 94 - 100 HE3 LYS 35 + HE3 LYS 35 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 74 74 - 100 HE3 LYS 61 + HE3 LYS 61 OK 74 74 - 100 HE2 LYS 45 + HE2 LYS 45 OK 38 38 - 100 HE3 LYS 45 + HE3 LYS 45 OK 38 38 - 100 Reference assignment not found: HE2 LYS 44 - HE3 LYS 44 Peak 2246 from cnoeabs.peaks (3.02, 3.02, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 44 + HE3 LYS 44 OK 100 100 - 100 HE2 LYS 44 + HE2 LYS 44 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 94 94 - 100 HE3 LYS 35 + HE3 LYS 35 OK 94 94 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 72 72 - 100 HE2 LYS 45 + HE2 LYS 45 OK 37 37 - 100 HE3 LYS 45 + HE3 LYS 45 OK 37 37 - 100 Peak 2247 from cnoeabs.peaks (8.31, 4.24, 57.98 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 45 + HA LYS 45 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (4.24, 4.24, 57.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 45 + HA LYS 45 OK 100 100 - 100 HA ILE 37 + HA ILE 37 OK 61 61 - 100 HA GLU 58 + HA GLU 58 OK 49 49 - 100 Peak 2249 from cnoeabs.peaks (1.95, 4.24, 57.98 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 45 + HA LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 45 + HA LYS 45 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (1.95, 4.24, 57.98 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 45 + HA LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 45 + HA LYS 45 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (1.51, 4.24, 57.98 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 45 + HA LYS 45 OK 100 100 100 100 2.1-3.7 3.8=100 HG2 LYS 86 - HA ILE 37 far 0 57 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.40, 4.24, 57.98 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 45 + HA LYS 45 OK 99 100 100 99 2.2-3.7 3.8=99 QB ALA 78 + HA ILE 37 OK 73 76 100 96 4.2-5.0 7159/3.2=70...(7) HG2 LYS 61 - HA GLU 58 far 0 55 0 - 8.1-11.1 HG3 LYS 61 - HA GLU 58 far 0 53 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2253 from cnoeabs.peaks (1.70, 4.24, 57.98 ppm; 4.12 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 45 + HA LYS 45 OK 100 100 100 100 3.3-4.8 2.9/2288=68, 5.1=52...(35) HD3 LYS 45 + HA LYS 45 OK 100 100 100 100 2.1-5.1 2.9/2288=68, 5.1=52...(35) HG2 ARG 57 + HA GLU 58 OK 45 49 95 96 3.5-5.7 3.9/5889=50, 254/3.0=26...(14) HG3 ARG 57 + HA GLU 58 OK 44 46 100 96 3.1-5.3 3.9/5889=50, 254/3.0=26...(14) HD3 LYS 44 - HA LYS 45 far 12 81 15 - 2.9-8.0 HD2 LYS 44 - HA LYS 45 far 4 78 5 - 3.8-7.9 HD3 LYS 61 - HA GLU 58 far 0 48 0 - 8.2-12.2 HG12 ILE 39 - HA ILE 37 far 0 71 0 - 8.3-8.7 HD2 LYS 77 - HA ILE 37 far 0 77 0 - 8.5-11.5 HD3 LYS 63 - HA GLU 58 far 0 48 0 - 8.8-11.4 HD2 LYS 61 - HA GLU 58 far 0 48 0 - 9.1-12.9 HD3 LYS 35 - HA ILE 37 far 0 61 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (1.70, 4.24, 57.98 ppm; 4.20 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 45 + HA LYS 45 OK 100 100 100 100 2.1-5.1 2.9/2288=70, 5.1=55...(35) HD2 LYS 45 + HA LYS 45 OK 100 100 100 100 3.3-4.8 2.9/2288=70, 5.1=55...(35) HG2 ARG 57 + HA GLU 58 OK 48 53 95 96 3.5-5.7 3.9/5889=52, 254/3.0=28...(14) HG3 ARG 57 + HA GLU 58 OK 48 49 100 96 3.1-5.3 3.9/5889=52, 254/3.0=28...(14) HD3 LYS 44 - HA LYS 45 far 13 85 15 - 2.9-8.0 HD2 LYS 44 - HA LYS 45 far 4 83 5 - 3.8-7.9 HD3 LYS 61 - HA GLU 58 far 0 51 0 - 8.2-12.2 HG12 ILE 39 - HA ILE 37 far 0 73 0 - 8.3-8.7 HD2 LYS 77 - HA ILE 37 far 0 77 0 - 8.5-11.5 HD3 LYS 63 - HA GLU 58 far 0 51 0 - 8.8-11.4 HD2 LYS 61 - HA GLU 58 far 0 51 0 - 9.1-12.9 HD3 LYS 35 - HA ILE 37 far 0 64 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (8.31, 1.95, 32.57 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 45 + HB2 LYS 45 OK 99 100 100 99 2.1-2.9 4.0=75, 790/3.0=51...(13) H LYS 45 + HB3 LYS 45 OK 99 100 100 99 2.2-3.6 4.0=75, 790/3.0=51...(13) Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (4.24, 1.95, 32.57 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (1.95, 1.95, 32.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 45 + HB3 LYS 45 OK 100 100 - 100 * HB2 LYS 45 + HB2 LYS 45 OK 100 100 - 100 Peak 2260 from cnoeabs.peaks (1.95, 1.95, 32.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 45 + HB3 LYS 45 OK 100 100 - 100 HB2 LYS 45 + HB2 LYS 45 OK 100 100 - 100 Reference assignment not found: HB3 LYS 45 - HB2 LYS 45 Peak 2261 from cnoeabs.peaks (1.51, 1.95, 32.57 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (1.40, 1.95, 32.57 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (1.70, 1.95, 32.57 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=69, 2284/3.0=31...(62) * HD2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=69, 2284/3.0=31...(62) HD3 LYS 45 + HB3 LYS 45 OK 99 100 100 99 2.1-3.6 3.6=69, 2284/3.0=31...(58) HD3 LYS 45 + HB2 LYS 45 OK 99 100 100 99 2.3-4.0 3.6=69, 2284/3.0=31...(58) HD3 LYS 44 - HB2 LYS 45 far 4 81 5 - 4.3-8.7 HD3 LYS 44 - HB3 LYS 45 far 4 81 5 - 4.7-9.9 HD2 LYS 44 - HB2 LYS 45 far 4 78 5 - 3.8-8.7 HD2 LYS 44 - HB3 LYS 45 far 0 78 0 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 2264 from cnoeabs.peaks (1.70, 1.95, 32.57 ppm; 3.37 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=79, 2284/3.0=33...(63) HD2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=79, 2284/3.0=33...(63) HD3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=79, 2284/3.0=33...(59) * HD3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=79, 2284/3.0=33...(59) HD3 LYS 44 - HB2 LYS 45 far 8 85 10 - 4.3-8.7 HD3 LYS 44 - HB3 LYS 45 far 4 85 5 - 4.7-9.9 HD2 LYS 44 - HB2 LYS 45 far 4 83 5 - 3.8-8.7 HD2 LYS 44 - HB3 LYS 45 far 4 83 5 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (2.99, 1.95, 32.57 ppm; 5.01 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=100 HE3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=100 HE2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=100 HE3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=100 HE3 LYS 44 - HB2 LYS 45 poor 15 73 20 - 4.8-10.1 HE2 LYS 44 - HB2 LYS 45 far 11 76 15 - 5.1-10.1 HE3 LYS 44 - HB3 LYS 45 far 4 73 5 - 5.4-11.2 HE2 LYS 44 - HB3 LYS 45 far 0 76 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (2.99, 1.95, 32.57 ppm; 5.01 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=100 HE3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=100 HE2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=100 * HE3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=100 HE3 LYS 44 - HB2 LYS 45 poor 15 73 20 - 4.8-10.1 HE2 LYS 44 - HB2 LYS 45 far 11 76 15 - 5.1-10.1 HE3 LYS 44 - HB3 LYS 45 far 4 73 5 - 5.4-11.2 HE2 LYS 44 - HB3 LYS 45 far 0 76 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (8.31, 1.95, 32.57 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: H LYS 45 + HB2 LYS 45 OK 99 100 100 99 2.1-2.9 4.0=75, 790/3.0=51...(13) * H LYS 45 + HB3 LYS 45 OK 99 100 100 99 2.2-3.6 4.0=75, 790/3.0=51...(13) Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (4.24, 1.95, 32.57 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 * HA LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.95, 1.95, 32.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 45 + HB3 LYS 45 OK 100 100 - 100 HB2 LYS 45 + HB2 LYS 45 OK 100 100 - 100 Reference assignment not found: HB2 LYS 45 - HB3 LYS 45 Peak 2270 from cnoeabs.peaks (1.95, 1.95, 32.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 45 + HB3 LYS 45 OK 100 100 - 100 HB2 LYS 45 + HB2 LYS 45 OK 100 100 - 100 Peak 2271 from cnoeabs.peaks (1.51, 1.95, 32.57 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (1.40, 1.95, 32.57 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (1.70, 1.95, 32.57 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=69, 2284/3.0=31...(62) HD2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=69, 2284/3.0=31...(62) HD3 LYS 45 + HB3 LYS 45 OK 99 100 100 99 2.1-3.6 3.6=69, 2284/3.0=31...(58) HD3 LYS 45 + HB2 LYS 45 OK 99 100 100 99 2.3-4.0 3.6=69, 2284/3.0=31...(58) HD3 LYS 44 - HB2 LYS 45 far 4 81 5 - 4.3-8.7 HD3 LYS 44 - HB3 LYS 45 far 4 81 5 - 4.7-9.9 HD2 LYS 44 - HB2 LYS 45 far 4 78 5 - 3.8-8.7 HD2 LYS 44 - HB3 LYS 45 far 0 78 0 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (1.70, 1.95, 32.57 ppm; 3.37 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=79, 2284/3.0=33...(63) HD2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=79, 2284/3.0=33...(63) * HD3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=79, 2284/3.0=33...(59) HD3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=79, 2284/3.0=33...(59) HD3 LYS 44 - HB2 LYS 45 far 8 85 10 - 4.3-8.7 HD3 LYS 44 - HB3 LYS 45 far 4 85 5 - 4.7-9.9 HD2 LYS 44 - HB2 LYS 45 far 4 83 5 - 3.8-8.7 HD2 LYS 44 - HB3 LYS 45 far 4 83 5 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (2.99, 1.95, 32.57 ppm; 5.01 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=100 HE3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=100 * HE2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=100 HE3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=100 HE3 LYS 44 - HB2 LYS 45 poor 15 73 20 - 4.8-10.1 HE2 LYS 44 - HB2 LYS 45 far 11 76 15 - 5.1-10.1 HE3 LYS 44 - HB3 LYS 45 far 4 73 5 - 5.4-11.2 HE2 LYS 44 - HB3 LYS 45 far 0 76 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (2.99, 1.95, 32.57 ppm; 5.01 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 45 + HB2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=100 * HE3 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=100 HE2 LYS 45 + HB3 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=100 HE3 LYS 45 + HB2 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=100 HE3 LYS 44 - HB2 LYS 45 poor 15 73 20 - 4.8-10.1 HE2 LYS 44 - HB2 LYS 45 far 11 76 15 - 5.1-10.1 HE3 LYS 44 - HB3 LYS 45 far 4 73 5 - 5.4-11.2 HE2 LYS 44 - HB3 LYS 45 far 0 76 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (8.31, 1.51, 25.03 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.2-4.2 790=100, 791/1.8=87...(17) Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (4.24, 1.51, 25.03 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.1-3.7 3.8=100 HA VAL 68 - HG3 LYS 41 far 0 86 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.95, 1.51, 25.03 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 49 - HG3 LYS 41 far 0 81 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (1.95, 1.51, 25.03 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 49 - HG3 LYS 41 far 0 81 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (1.51, 1.51, 25.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 45 + HG2 LYS 45 OK 100 100 - 100 HG3 LYS 41 + HG3 LYS 41 OK 83 83 - 100 Peak 2282 from cnoeabs.peaks (1.40, 1.51, 25.03 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 45 + HG2 LYS 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 41 + HG3 LYS 41 OK 85 85 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (1.70, 1.51, 25.03 ppm; 2.77 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 45 + HG2 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=86, 1.8/2301=33...(53) HD3 LYS 45 + HG2 LYS 45 OK 99 100 100 99 2.2-3.0 2.9=86, 1.8/2301=33...(53) HD3 LYS 44 - HG2 LYS 45 far 4 81 5 - 2.4-10.3 HD2 LYS 44 - HG2 LYS 45 far 4 78 5 - 2.2-9.4 HB ILE 40 - HG3 LYS 41 far 0 63 0 - 6.9-7.1 HD3 LYS 44 - HG3 LYS 41 far 0 63 0 - 8.1-11.8 HD2 LYS 44 - HG3 LYS 41 far 0 61 0 - 8.4-11.6 HG12 ILE 39 - HG3 LYS 41 far 0 79 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (1.70, 1.51, 25.03 ppm; 2.62 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 45 + HG2 LYS 45 OK 97 100 100 97 2.3-3.0 2.9=72, 1.8/2301=30...(47) * HD3 LYS 45 + HG2 LYS 45 OK 97 100 100 97 2.2-3.0 2.9=72, 1.8/2301=30...(47) HD3 LYS 44 - HG2 LYS 45 far 4 85 5 - 2.4-10.3 HD2 LYS 44 - HG2 LYS 45 far 4 83 5 - 2.2-9.4 HB ILE 40 - HG3 LYS 41 far 0 67 0 - 6.9-7.1 HD3 LYS 44 - HG3 LYS 41 far 0 67 0 - 8.1-11.8 HD2 LYS 44 - HG3 LYS 41 far 0 65 0 - 8.4-11.6 HG12 ILE 39 - HG3 LYS 41 far 0 82 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (2.99, 1.51, 25.03 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.1-3.8 3.5=100 HE3 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.2-4.2 3.5=100 HE3 LYS 44 - HG2 LYS 45 poor 15 73 20 - 2.4-10.9 HE2 LYS 44 - HG2 LYS 45 far 8 76 10 - 3.8-9.7 HE3 LYS 44 - HG3 LYS 41 far 0 56 0 - 7.2-13.4 HE2 LYS 44 - HG3 LYS 41 far 0 59 0 - 7.7-13.5 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (2.99, 1.51, 25.03 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.1-3.8 3.5=100 * HE3 LYS 45 + HG2 LYS 45 OK 100 100 100 100 2.2-4.2 3.5=100 HE3 LYS 44 - HG2 LYS 45 poor 15 73 20 - 2.4-10.9 HE2 LYS 44 - HG2 LYS 45 far 8 76 10 - 3.8-9.7 HE3 LYS 44 - HG3 LYS 41 far 0 56 0 - 7.2-13.4 HE2 LYS 44 - HG3 LYS 41 far 0 59 0 - 7.7-13.5 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (8.31, 1.40, 25.03 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.5-4.5 791=100, 790/1.8=94...(15) H GLY 64 - HG3 LYS 61 poor 11 57 20 - 5.3-9.8 H GLY 64 - HG2 LYS 61 far 3 60 5 - 6.0-9.4 H LYS 45 - HG2 LYS 41 far 0 88 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (4.24, 1.40, 25.03 ppm; 3.76 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.2-3.7 3.8=96, 3.0/791=46...(27) HA LYS 63 - HG3 LYS 61 poor 8 41 20 - 4.1-8.3 HA LYS 63 - HG2 LYS 61 far 4 43 10 - 4.3-8.3 HA3 GLY 64 - HG3 LYS 61 far 0 73 0 - 7.1-11.6 HA3 GLY 64 - HG2 LYS 61 far 0 76 0 - 7.7-11.3 HA GLU 58 - HG2 LYS 61 far 0 55 0 - 8.1-11.1 HA VAL 68 - HG2 LYS 41 far 0 87 0 - 8.8-9.9 HA GLU 58 - HG3 LYS 61 far 0 52 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (1.95, 1.40, 25.03 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 65 - HG3 LYS 61 far 0 41 0 - 9.6-15.2 HG3 PRO 73 - HG2 LYS 41 far 0 88 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2290 from cnoeabs.peaks (1.95, 1.40, 25.03 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 45 + HG3 LYS 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 65 - HG3 LYS 61 far 0 41 0 - 9.6-15.2 HG3 PRO 73 - HG2 LYS 41 far 0 88 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (1.51, 1.40, 25.03 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 45 + HG3 LYS 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 41 + HG2 LYS 41 OK 85 85 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HG3 LYS 61 far 0 67 0 - 4.5-8.2 HB3 LEU 62 - HG2 LYS 61 far 0 70 0 - 5.5-8.1 HB3 LYS 63 - HG3 LYS 61 far 0 64 0 - 6.1-10.7 HB3 LYS 63 - HG2 LYS 61 far 0 66 0 - 6.4-10.6 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (1.40, 1.40, 25.03 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 LYS 45 + HG3 LYS 45 OK 100 100 - 100 HG2 LYS 41 + HG2 LYS 41 OK 86 86 - 100 HG2 LYS 61 + HG2 LYS 61 OK 60 60 - 100 HG3 LYS 61 + HG3 LYS 61 OK 56 56 - 100 Peak 2293 from cnoeabs.peaks (1.70, 1.40, 25.03 ppm; 2.81 A): 6 out of 15 assignments used, quality = 1.00: * HD2 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 2284/1.8=35...(44) HD3 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 2284/1.8=35...(42) HD3 LYS 61 + HG2 LYS 61 OK 52 53 100 99 2.3-3.0 3.0=85, 2.9/2828=12...(72) HD2 LYS 61 + HG2 LYS 61 OK 52 53 100 99 2.3-3.0 3.0=85, 2.9/2828=12...(72) HD2 LYS 61 + HG3 LYS 61 OK 50 50 100 99 2.2-3.0 3.0=85, 2.9/2828=12...(72) HD3 LYS 61 + HG3 LYS 61 OK 50 50 100 99 2.3-3.0 3.0=85, 2.9/2828=12...(72) HD3 LYS 44 - HG3 LYS 45 far 4 81 5 - 4.1-10.4 HD2 LYS 44 - HG3 LYS 45 far 4 78 5 - 3.6-9.3 HD3 LYS 63 - HG3 LYS 61 far 0 50 0 - 6.0-11.5 HD3 LYS 63 - HG2 LYS 61 far 0 53 0 - 6.3-11.5 HD3 LYS 44 - HG2 LYS 41 far 0 64 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 62 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 64 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 55 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 51 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2294 from cnoeabs.peaks (1.70, 1.40, 25.03 ppm; 2.54 A): 6 out of 15 assignments used, quality = 1.00: HD2 LYS 45 + HG3 LYS 45 OK 97 100 100 97 2.3-3.0 2.9=66, 2284/1.8=30...(38) * HD3 LYS 45 + HG3 LYS 45 OK 96 100 100 96 2.3-3.0 2.9=66, 2284/1.8=30...(34) HD3 LYS 61 + HG2 LYS 61 OK 54 56 100 96 2.3-3.0 3.0=63, 2.9/2828=9...(58) HD2 LYS 61 + HG2 LYS 61 OK 54 56 100 96 2.3-3.0 3.0=63, 2.9/2828=9...(58) HD3 LYS 61 + HG3 LYS 61 OK 52 54 100 96 2.3-3.0 3.0=63, 2.9/2828=9...(58) HD2 LYS 61 + HG3 LYS 61 OK 52 54 100 96 2.2-3.0 3.0=63, 2.9/2828=9...(58) HD2 LYS 44 - HG3 LYS 45 far 4 83 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 85 0 - 4.1-10.4 HD3 LYS 63 - HG3 LYS 61 far 0 54 0 - 6.0-11.5 HD3 LYS 63 - HG2 LYS 61 far 0 56 0 - 6.3-11.5 HD3 LYS 44 - HG2 LYS 41 far 0 69 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 67 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 69 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 58 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 55 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (2.99, 1.40, 25.03 ppm; 3.18 A): 4 out of 12 assignments used, quality = 1.00: * HE2 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.1-3.9 3.5=74, 1.8/2332=21...(62) HE3 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.3-4.2 3.5=74, 1.8/2332=21...(62) HE3 LYS 61 + HG2 LYS 61 OK 71 72 100 99 2.1-3.7 3.9=54, 1.8/2828=20...(72) HE3 LYS 61 + HG3 LYS 61 OK 69 69 100 99 2.1-4.0 3.9=54, 1.8/2828=20...(72) HE3 LYS 44 - HG3 LYS 45 far 4 73 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 76 0 - 5.1-11.1 HE3 LYS 63 - HG3 LYS 61 far 0 62 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 65 0 - 6.4-11.9 HE2 LYS 63 - HG2 LYS 61 far 0 63 0 - 6.8-12.3 HE2 LYS 44 - HG2 LYS 41 far 0 60 0 - 6.9-13.5 HE2 LYS 63 - HG3 LYS 61 far 0 61 0 - 6.9-12.5 HE3 LYS 44 - HG2 LYS 41 far 0 58 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (2.99, 1.40, 25.03 ppm; 3.18 A): 4 out of 12 assignments used, quality = 1.00: HE2 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.1-3.9 3.5=74, 1.8/2332=21...(62) * HE3 LYS 45 + HG3 LYS 45 OK 99 100 100 99 2.3-4.2 3.5=74, 1.8/2332=21...(62) HE3 LYS 61 + HG2 LYS 61 OK 71 72 100 99 2.1-3.7 3.9=54, 1.8/2828=20...(72) HE3 LYS 61 + HG3 LYS 61 OK 69 69 100 99 2.1-4.0 3.9=54, 1.8/2828=20...(72) HE3 LYS 44 - HG3 LYS 45 far 4 73 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 76 0 - 5.1-11.1 HE3 LYS 63 - HG3 LYS 61 far 0 62 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 65 0 - 6.4-11.9 HE2 LYS 63 - HG2 LYS 61 far 0 63 0 - 6.8-12.3 HE2 LYS 44 - HG2 LYS 41 far 0 60 0 - 6.9-13.5 HE2 LYS 63 - HG3 LYS 61 far 0 61 0 - 6.9-12.5 HE3 LYS 44 - HG2 LYS 41 far 0 58 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (4.24, 1.70, 28.54 ppm; 4.25 A): 3 out of 15 assignments used, quality = 1.00: * HA LYS 45 + HD2 LYS 45 OK 100 100 100 100 3.3-4.8 2288/2.9=71, 5.1=57...(35) HA LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-5.1 2288/2.9=71, 5.1=57...(35) HA LYS 63 + HD3 LYS 63 OK 27 27 100 100 2.6-4.6 5.0=61, 3.0/2903=53...(35) HA LYS 45 - HD3 LYS 44 far 10 69 15 - 2.9-8.0 HA LYS 63 - HD2 LYS 61 poor 6 31 20 - 4.8-9.4 HA LYS 45 - HD2 LYS 44 far 3 66 5 - 3.8-7.9 HA LYS 63 - HD3 LYS 61 far 0 31 0 - 5.8-8.8 HA ALA 79 - HD2 LYS 77 far 0 73 0 - 6.8-9.1 HA3 GLY 64 - HD3 LYS 63 far 0 50 0 - 7.0-8.4 HA3 GLY 64 - HD2 LYS 61 far 0 57 0 - 7.4-12.9 HA3 GLY 64 - HD3 LYS 61 far 0 57 0 - 7.8-12.0 HA GLU 58 - HD3 LYS 61 far 0 40 0 - 8.2-12.2 HA ILE 37 - HD2 LYS 77 far 0 87 0 - 8.5-11.5 HA GLU 58 - HD3 LYS 63 far 0 35 0 - 8.8-11.4 HA GLU 58 - HD2 LYS 61 far 0 40 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.95, 1.70, 28.54 ppm; 3.25 A): 5 out of 13 assignments used, quality = 1.00: HB3 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=70, 3.0/2284=31...(63) * HB2 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=70, 3.0/2284=31...(63) HB3 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=70, 3.0/2284=31...(59) HB2 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=70, 3.0/2284=31...(59) HB2 LYS 77 + HD2 LYS 77 OK 62 63 100 99 2.1-4.0 3.7=67, 3267/1.8=38...(25) HB2 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.3-8.7 HB3 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.7-9.9 HB2 LYS 45 - HD2 LYS 44 far 3 66 5 - 3.8-8.7 HB2 GLU 65 - HD3 LYS 63 far 1 27 5 - 4.7-9.0 HB3 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.8-9.7 HG3 PRO 73 - HD2 LYS 77 far 0 100 0 - 6.6-12.4 HG2 GLN 19 - HD3 LYS 63 far 0 29 0 - 7.4-12.8 HB VAL 95 - HD2 LYS 77 far 0 100 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.95, 1.70, 28.54 ppm; 3.25 A): 5 out of 13 assignments used, quality = 1.00: * HB3 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=70, 3.0/2284=31...(63) HB2 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=70, 3.0/2284=31...(63) HB3 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=70, 3.0/2284=31...(59) HB2 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=70, 3.0/2284=31...(59) HB2 LYS 77 + HD2 LYS 77 OK 62 63 100 99 2.1-4.0 3.7=67, 3267/1.8=38...(25) HB2 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.3-8.7 HB3 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.7-9.9 HB2 LYS 45 - HD2 LYS 44 far 3 66 5 - 3.8-8.7 HB2 GLU 65 - HD3 LYS 63 far 1 27 5 - 4.7-9.0 HB3 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.8-9.7 HG3 PRO 73 - HD2 LYS 77 far 0 100 0 - 6.6-12.4 HG2 GLN 19 - HD3 LYS 63 far 0 29 0 - 7.4-12.8 HB VAL 95 - HD2 LYS 77 far 0 100 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2301 from cnoeabs.peaks (1.51, 1.70, 28.54 ppm; 2.40 A): 3 out of 12 assignments used, quality = 1.00: * HG2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 2.9=56, 2284/1.8=27...(37) HG2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.2-3.0 2.9=56, 2284/1.8=27...(37) HB3 LYS 63 + HD3 LYS 63 OK 30 43 75 93 2.5-4.1 2912/1.8=26, 3.9=23...(37) HG2 LYS 45 - HD3 LYS 44 far 3 69 5 - 2.4-10.3 HG2 LYS 45 - HD2 LYS 44 far 3 66 5 - 2.2-9.4 HB3 LEU 62 - HD3 LYS 63 far 0 46 0 - 5.4-7.4 HB3 LEU 62 - HD3 LYS 61 far 0 52 0 - 5.6-8.5 HB3 LEU 62 - HD2 LYS 61 far 0 52 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 49 0 - 7.5-11.5 HG3 LYS 41 - HD3 LYS 44 far 0 67 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 49 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 63 0 - 8.4-11.6 Violated in 1 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (1.40, 1.70, 28.54 ppm; 2.81 A): 7 out of 15 assignments used, quality = 1.00: * HG3 LYS 45 + HD2 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 1.8/2284=35...(37) HG3 LYS 45 + HD3 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 1.8/2284=35...(37) QB ALA 78 + HD2 LYS 77 OK 63 100 75 84 2.5-5.1 950/355=23, 6413/944=19...(19) HG2 LYS 61 + HD3 LYS 61 OK 44 44 100 99 2.3-3.0 3.0=85, 3.0/2770=12...(73) HG2 LYS 61 + HD2 LYS 61 OK 44 44 100 99 2.3-3.0 3.0=85, 3.0/2770=12...(73) HG3 LYS 61 + HD3 LYS 61 OK 42 43 100 99 2.3-3.0 3.0=85, 3.0/2771=12...(73) HG3 LYS 61 + HD2 LYS 61 OK 42 43 100 99 2.2-3.0 3.0=85, 3.0/2771=12...(73) HG3 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.1-10.4 HG3 LYS 45 - HD2 LYS 44 far 3 66 5 - 3.6-9.3 HG3 LYS 61 - HD3 LYS 63 far 0 37 0 - 6.0-11.5 HG2 LYS 61 - HD3 LYS 63 far 0 39 0 - 6.3-11.5 HB3 LEU 53 - HD3 LYS 63 far 0 43 0 - 7.4-9.5 HG2 LYS 41 - HD3 LYS 44 far 0 68 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 65 0 - 7.8-11.8 HB3 LEU 53 - HD3 LYS 61 far 0 49 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (1.70, 1.70, 28.54 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 LYS 45 + HD2 LYS 45 OK 100 100 - 100 HD2 LYS 77 + HD2 LYS 77 OK 100 100 - 100 HD3 LYS 45 + HD3 LYS 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 49 49 - 100 HD2 LYS 44 + HD2 LYS 44 OK 44 44 - 100 HD3 LYS 61 + HD3 LYS 61 OK 38 38 - 100 HD2 LYS 61 + HD2 LYS 61 OK 38 38 - 100 HD3 LYS 63 + HD3 LYS 63 OK 33 33 - 100 Peak 2304 from cnoeabs.peaks (1.70, 1.70, 28.54 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 LYS 77 + HD2 LYS 77 OK 100 100 - 100 HD2 LYS 45 + HD2 LYS 45 OK 100 100 - 100 HD3 LYS 45 + HD3 LYS 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 52 52 - 100 HD2 LYS 44 + HD2 LYS 44 OK 48 48 - 100 HD3 LYS 61 + HD3 LYS 61 OK 41 41 - 100 HD2 LYS 61 + HD2 LYS 61 OK 41 41 - 100 HD3 LYS 63 + HD3 LYS 63 OK 36 36 - 100 Reference assignment not found: HD3 LYS 45 - HD2 LYS 45 Peak 2305 from cnoeabs.peaks (2.99, 1.70, 28.54 ppm; 2.60 A): 12 out of 25 assignments used, quality = 1.00: * HE2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.4-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 61 + HD3 LYS 61 OK 50 54 100 93 2.3-3.0 2.9=69, 2773/3.9=9...(43) HE3 LYS 61 + HD2 LYS 61 OK 50 54 100 93 2.5-3.0 2.9=69, 2773/3.9=9...(43) HE2 LYS 44 + HD3 LYS 44 OK 43 45 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD3 LYS 44 OK 41 43 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE2 LYS 44 + HD2 LYS 44 OK 41 43 100 95 2.4-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD2 LYS 44 OK 39 41 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 63 + HD3 LYS 63 OK 38 42 100 90 2.2-3.0 3.0=68, 4.8/2903=10...(31) HE2 LYS 63 + HD3 LYS 63 OK 37 41 100 90 2.3-3.0 3.0=68, 4.8/2903=10...(31) HE3 LYS 44 - HD3 LYS 45 far 4 73 5 - 4.0-12.5 HE2 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 73 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 69 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 76 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 47 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 76 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 47 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 48 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 47 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 48 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (2.99, 1.70, 28.54 ppm; 2.60 A): 12 out of 25 assignments used, quality = 1.00: HE2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.4-3.0 3.0=66, 3.5/2284=16...(43) * HE3 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 61 + HD3 LYS 61 OK 50 54 100 93 2.3-3.0 2.9=69, 2773/3.9=9...(43) HE3 LYS 61 + HD2 LYS 61 OK 50 54 100 93 2.5-3.0 2.9=69, 2773/3.9=9...(43) HE2 LYS 44 + HD3 LYS 44 OK 43 45 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD3 LYS 44 OK 41 43 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE2 LYS 44 + HD2 LYS 44 OK 41 43 100 95 2.4-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD2 LYS 44 OK 39 41 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 63 + HD3 LYS 63 OK 38 42 100 90 2.2-3.0 3.0=68, 4.8/2903=10...(31) HE2 LYS 63 + HD3 LYS 63 OK 37 41 100 90 2.3-3.0 3.0=68, 4.8/2903=10...(31) HE3 LYS 44 - HD3 LYS 45 far 4 73 5 - 4.0-12.5 HE2 LYS 45 - HD3 LYS 44 far 3 69 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 73 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 66 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 69 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 76 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 47 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 76 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 47 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 48 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 47 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 48 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2308 from cnoeabs.peaks (4.24, 1.70, 28.54 ppm; 4.25 A): 3 out of 17 assignments used, quality = 1.00: * HA LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-5.1 2288/2.9=71, 5.1=57...(35) HA LYS 45 + HD2 LYS 45 OK 100 100 100 100 3.3-4.8 2288/2.9=71, 5.1=57...(35) HA LYS 63 + HD3 LYS 63 OK 30 30 100 100 2.6-4.6 5.0=61, 3.0/2903=56...(35) HA3 GLY 85 - HD3 LYS 94 poor 19 44 70 60 3.2-6.4 6644/4.7=28, ~6647=13...(11) HA LYS 45 - HD3 LYS 44 far 11 75 15 - 2.9-8.0 HA3 GLY 85 - HD2 LYS 94 poor 11 44 25 - 4.5-7.8 HA LYS 63 - HD2 LYS 61 poor 7 34 20 - 4.8-9.4 HA LYS 45 - HD2 LYS 44 far 4 72 5 - 3.8-7.9 HA LYS 63 - HD3 LYS 61 far 0 34 0 - 5.8-8.8 HA ALA 79 - HD2 LYS 77 far 0 73 0 - 6.8-9.1 HA3 GLY 64 - HD3 LYS 63 far 0 55 0 - 7.0-8.4 HA3 GLY 64 - HD2 LYS 61 far 0 63 0 - 7.4-12.9 HA3 GLY 64 - HD3 LYS 61 far 0 63 0 - 7.8-12.0 HA GLU 58 - HD3 LYS 61 far 0 44 0 - 8.2-12.2 HA ILE 37 - HD2 LYS 77 far 0 87 0 - 8.5-11.5 HA GLU 58 - HD3 LYS 63 far 0 39 0 - 8.8-11.4 HA GLU 58 - HD2 LYS 61 far 0 44 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (1.95, 1.70, 28.54 ppm; 3.25 A): 5 out of 19 assignments used, quality = 1.00: HB3 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=70, 3.0/2284=31...(63) HB2 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=70, 3.0/2284=31...(63) HB3 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=70, 3.0/2284=31...(59) * HB2 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=70, 3.0/2284=31...(59) HB2 LYS 77 + HD2 LYS 77 OK 62 63 100 99 2.1-4.0 3.7=67, 3267/1.8=38...(25) HB VAL 95 - HD2 LYS 94 poor 12 59 45 46 4.4-5.5 6876/4.7=20, 1042/444=10...(6) HB VAL 95 - HD3 LYS 94 far 6 59 10 - 4.6-6.6 HB2 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.3-8.7 HB3 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.7-9.9 HB2 LYS 45 - HD2 LYS 44 far 4 72 5 - 3.8-8.7 HB2 GLU 65 - HD3 LYS 63 far 1 30 5 - 4.7-9.0 HB3 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.8-9.7 HG2 GLN 19 - HD3 LYS 94 far 0 35 0 - 5.2-9.3 HG2 GLN 19 - HD2 LYS 94 far 0 35 0 - 5.3-8.4 HG3 PRO 73 - HD2 LYS 77 far 0 100 0 - 6.6-12.4 HG2 GLN 19 - HD3 LYS 63 far 0 33 0 - 7.4-12.8 HB VAL 95 - HD2 LYS 77 far 0 100 0 - 7.5-11.7 HB2 GLU 65 - HD2 LYS 94 far 0 32 0 - 8.7-12.2 HB2 GLU 65 - HD3 LYS 94 far 0 32 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (1.95, 1.70, 28.54 ppm; 3.25 A): 5 out of 19 assignments used, quality = 1.00: HB3 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.1-3.7 3.6=70, 3.0/2284=31...(63) HB2 LYS 45 + HD2 LYS 45 OK 100 100 100 100 2.3-4.1 3.6=70, 3.0/2284=31...(63) * HB3 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.1-3.6 3.6=70, 3.0/2284=31...(59) HB2 LYS 45 + HD3 LYS 45 OK 100 100 100 100 2.3-4.0 3.6=70, 3.0/2284=31...(59) HB2 LYS 77 + HD2 LYS 77 OK 62 63 100 99 2.1-4.0 3.7=67, 3267/1.8=38...(25) HB VAL 95 - HD2 LYS 94 poor 12 59 45 46 4.4-5.5 6876/4.7=20, 1042/444=10...(6) HB VAL 95 - HD3 LYS 94 far 6 59 10 - 4.6-6.6 HB2 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.3-8.7 HB3 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.7-9.9 HB2 LYS 45 - HD2 LYS 44 far 4 72 5 - 3.8-8.7 HB2 GLU 65 - HD3 LYS 63 far 1 30 5 - 4.7-9.0 HB3 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.8-9.7 HG2 GLN 19 - HD3 LYS 94 far 0 35 0 - 5.2-9.3 HG2 GLN 19 - HD2 LYS 94 far 0 35 0 - 5.3-8.4 HG3 PRO 73 - HD2 LYS 77 far 0 100 0 - 6.6-12.4 HG2 GLN 19 - HD3 LYS 63 far 0 33 0 - 7.4-12.8 HB VAL 95 - HD2 LYS 77 far 0 100 0 - 7.5-11.7 HB2 GLU 65 - HD2 LYS 94 far 0 32 0 - 8.7-12.2 HB2 GLU 65 - HD3 LYS 94 far 0 32 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (1.51, 1.70, 28.54 ppm; 2.40 A): 7 out of 21 assignments used, quality = 1.00: HG2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 2.9=56, 2284/1.8=27...(37) * HG2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.2-3.0 2.9=56, 2284/1.8=27...(37) HG2 LYS 94 + HD3 LYS 94 OK 54 56 100 97 2.4-3.0 2.9=56, 3877/3.4=28...(38) HG2 LYS 94 + HD2 LYS 94 OK 54 56 100 97 2.5-3.0 2.9=56, 3877/3.4=28...(38) HB3 LYS 63 + HD3 LYS 63 OK 34 48 75 94 2.5-4.1 2912/1.8=26, 3.9=23...(38) HB3 LYS 94 + HD3 LYS 94 OK 32 40 85 95 3.5-4.2 3.4=34, 3868/2.9=24...(37) HB3 LYS 94 + HD2 LYS 94 OK 25 40 65 95 3.5-4.2 3.4=34, 3868/2.9=24...(37) HG2 LYS 45 - HD3 LYS 44 far 4 75 5 - 2.4-10.3 HG2 LYS 45 - HD2 LYS 44 far 4 72 5 - 2.2-9.4 HB3 LEU 62 - HD3 LYS 63 far 0 51 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 58 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 58 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 58 0 - 5.6-8.5 HB3 LEU 62 - HD2 LYS 61 far 0 58 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 54 0 - 7.5-11.5 HG3 LYS 41 - HD3 LYS 44 far 0 73 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 54 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 70 0 - 8.4-11.6 HG2 LYS 86 - HD3 LYS 94 far 0 43 0 - 8.6-11.1 HG2 LYS 86 - HD2 LYS 94 far 0 43 0 - 9.1-11.3 HD2 LYS 86 - HD3 LYS 94 far 0 32 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.40, 1.70, 28.54 ppm; 2.81 A): 7 out of 17 assignments used, quality = 1.00: * HG3 LYS 45 + HD3 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 1.8/2284=35...(37) HG3 LYS 45 + HD2 LYS 45 OK 99 100 100 99 2.3-3.0 2.9=89, 1.8/2284=35...(37) QB ALA 78 + HD2 LYS 77 OK 63 100 75 84 2.5-5.1 950/355=23, 6413/944=19...(19) HG2 LYS 61 + HD3 LYS 61 OK 49 49 100 99 2.3-3.0 3.0=85, 3.0/2770=13...(73) HG2 LYS 61 + HD2 LYS 61 OK 48 49 100 99 2.3-3.0 3.0=85, 3.0/2771=13...(73) HG3 LYS 61 + HD3 LYS 61 OK 47 47 100 99 2.3-3.0 3.0=85, 3.0/2771=13...(73) HG3 LYS 61 + HD2 LYS 61 OK 47 47 100 99 2.2-3.0 3.0=85, 3.0/2770=13...(73) HG3 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.1-10.4 HG3 LYS 45 - HD2 LYS 44 far 4 72 5 - 3.6-9.3 HG3 LYS 61 - HD3 LYS 63 far 0 41 0 - 6.0-11.5 HG2 LYS 61 - HD3 LYS 63 far 0 43 0 - 6.3-11.5 HB3 LEU 53 - HD3 LYS 63 far 0 48 0 - 7.4-9.5 HG2 LYS 41 - HD3 LYS 44 far 0 74 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 71 0 - 7.8-11.8 HD3 LYS 86 - HD3 LYS 94 far 0 44 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 44 0 - 9.6-12.5 HB3 LEU 53 - HD3 LYS 61 far 0 54 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (1.70, 1.70, 28.54 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: HD2 LYS 77 + HD2 LYS 77 OK 100 100 - 100 HD3 LYS 45 + HD3 LYS 45 OK 100 100 - 100 HD2 LYS 45 + HD2 LYS 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 53 53 - 100 HD2 LYS 44 + HD2 LYS 44 OK 49 49 - 100 HD3 LYS 61 + HD3 LYS 61 OK 43 43 - 100 HD2 LYS 61 + HD2 LYS 61 OK 43 43 - 100 HD3 LYS 63 + HD3 LYS 63 OK 37 37 - 100 HD3 LYS 94 + HD3 LYS 94 OK 34 34 - 100 HD2 LYS 94 + HD2 LYS 94 OK 34 34 - 100 Reference assignment not found: HD2 LYS 45 - HD3 LYS 45 Peak 2314 from cnoeabs.peaks (1.70, 1.70, 28.54 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: * HD3 LYS 45 + HD3 LYS 45 OK 100 100 - 100 HD2 LYS 77 + HD2 LYS 77 OK 100 100 - 100 HD2 LYS 45 + HD2 LYS 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 57 57 - 100 HD2 LYS 44 + HD2 LYS 44 OK 53 53 - 100 HD3 LYS 61 + HD3 LYS 61 OK 46 46 - 100 HD2 LYS 61 + HD2 LYS 61 OK 46 46 - 100 HD3 LYS 63 + HD3 LYS 63 OK 40 40 - 100 HD3 LYS 94 + HD3 LYS 94 OK 37 37 - 100 HD2 LYS 94 + HD2 LYS 94 OK 37 37 - 100 Peak 2315 from cnoeabs.peaks (2.99, 1.70, 28.54 ppm; 2.60 A): 16 out of 29 assignments used, quality = 1.00: HE2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.4-3.0 3.0=66, 3.5/2284=16...(43) * HE2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 61 + HD3 LYS 61 OK 55 60 100 93 2.3-3.0 2.9=69, 2773/3.9=9...(44) HE3 LYS 61 + HD2 LYS 61 OK 55 60 100 93 2.5-3.0 2.9=69, 2773/3.9=9...(43) HE2 LYS 94 + HD3 LYS 94 OK 48 51 100 94 2.3-3.0 3.0=67, 3.7/3881=10...(53) HE2 LYS 94 + HD2 LYS 94 OK 48 51 100 94 2.4-3.0 3.0=67, 3.7/3881=10...(53) HE2 LYS 44 + HD3 LYS 44 OK 47 50 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD3 LYS 44 OK 45 48 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE2 LYS 44 + HD2 LYS 44 OK 45 47 100 95 2.4-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 94 + HD2 LYS 94 OK 43 46 100 95 2.2-3.0 3.0=67, 3.7/3881=10...(56) HE3 LYS 94 + HD3 LYS 94 OK 43 46 100 95 2.4-3.0 3.0=67, 3.7/3880=10...(56) HE3 LYS 44 + HD2 LYS 44 OK 43 46 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 63 + HD3 LYS 63 OK 42 47 100 91 2.2-3.0 3.0=68, 4.8/2903=11...(31) HE2 LYS 63 + HD3 LYS 63 OK 41 45 100 91 2.3-3.0 3.0=68, 4.8/2903=11...(31) HE2 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 4 73 5 - 4.0-12.5 HE2 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 73 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 75 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 76 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 53 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 76 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 52 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 53 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 52 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 53 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (2.99, 1.70, 28.54 ppm; 2.60 A): 16 out of 29 assignments used, quality = 1.00: HE2 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.4-3.0 3.0=66, 3.5/2284=16...(43) HE2 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 45 + HD2 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) * HE3 LYS 45 + HD3 LYS 45 OK 92 100 100 92 2.3-3.0 3.0=66, 3.5/2284=16...(43) HE3 LYS 61 + HD3 LYS 61 OK 55 60 100 93 2.3-3.0 2.9=69, 2773/3.9=9...(44) HE3 LYS 61 + HD2 LYS 61 OK 55 60 100 93 2.5-3.0 2.9=69, 2773/3.9=9...(43) HE2 LYS 94 + HD3 LYS 94 OK 48 51 100 94 2.3-3.0 3.0=67, 3.7/3881=10...(53) HE2 LYS 94 + HD2 LYS 94 OK 48 51 100 94 2.4-3.0 3.0=67, 3.7/3881=10...(53) HE2 LYS 44 + HD3 LYS 44 OK 47 50 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 44 + HD3 LYS 44 OK 45 48 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE2 LYS 44 + HD2 LYS 44 OK 45 47 100 95 2.4-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 94 + HD2 LYS 94 OK 43 46 100 95 2.2-3.0 3.0=67, 3.7/3881=10...(56) HE3 LYS 94 + HD3 LYS 94 OK 43 46 100 95 2.4-3.0 3.0=67, 3.7/3880=10...(56) HE3 LYS 44 + HD2 LYS 44 OK 43 46 100 95 2.3-3.0 3.0=67, 2232/3.0=11...(46) HE3 LYS 63 + HD3 LYS 63 OK 42 47 100 91 2.2-3.0 3.0=68, 4.8/2903=11...(31) HE2 LYS 63 + HD3 LYS 63 OK 41 45 100 91 2.3-3.0 3.0=68, 4.8/2903=11...(31) HE2 LYS 45 - HD3 LYS 44 far 4 75 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 4 73 5 - 4.0-12.5 HE2 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 73 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 72 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 75 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 76 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 53 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 76 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 52 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 53 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 52 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 53 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (8.31, 2.99, 41.88 ppm; 5.36 A): 4 out of 7 assignments used, quality = 1.00: * H LYS 45 + HE2 LYS 45 OK 100 100 100 100 3.4-6.3 790/3.5=83, 791/3.5=78...(17) H LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.9-6.4 790/3.5=83, 791/3.5=78...(17) H LYS 45 + HE2 LYS 44 OK 39 63 65 96 4.4-7.7 192/3.9=74, 189/4.8=34...(7) H LYS 45 + HE3 LYS 44 OK 34 59 60 96 3.5-7.8 192/3.9=74, 189/4.8=34...(7) H GLY 64 - HE3 LYS 63 far 3 61 5 - 6.3-8.1 H GLY 64 - HE2 LYS 63 far 3 59 5 - 6.8-8.2 H GLY 64 - HE3 LYS 61 far 0 80 0 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (4.24, 2.99, 41.88 ppm; 4.43 A): 4 out of 15 assignments used, quality = 1.00: * HA LYS 45 + HE2 LYS 45 OK 99 100 100 99 2.1-5.9 2288/3.5=67, 6.2=36...(30) HA LYS 45 + HE3 LYS 45 OK 84 100 85 99 2.7-6.0 2288/3.5=67, 6.2=36...(30) HA LYS 63 + HE3 LYS 63 OK 39 44 90 100 4.6-6.0 2892/3.0=38, 2893/3.0=37...(52) HA LYS 63 + HE2 LYS 63 OK 38 42 90 100 4.4-6.0 2892/3.0=38, 2893/3.0=37...(52) HA3 GLY 85 - HE3 LYS 94 poor 14 48 30 - 4.2-8.5 HA3 GLY 85 - HE2 LYS 94 poor 14 56 25 - 4.1-8.3 HA LYS 45 - HE3 LYS 44 far 9 59 15 - 4.7-9.2 HA LYS 45 - HE2 LYS 44 far 3 63 5 - 5.7-9.1 HA LYS 63 - HE3 LYS 61 far 3 60 5 - 5.8-10.7 HA3 GLY 64 - HE2 LYS 63 far 0 74 0 - 7.6-9.7 HA GLU 58 - HE3 LYS 63 far 0 55 0 - 8.0-10.5 HA GLU 58 - HE2 LYS 63 far 0 53 0 - 8.1-11.1 HA3 GLY 64 - HE3 LYS 63 far 0 77 0 - 8.4-9.6 HA GLU 58 - HE3 LYS 61 far 0 74 0 - 8.7-12.2 HA3 GLY 64 - HE3 LYS 61 far 0 96 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.95, 2.99, 41.88 ppm; 4.69 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=83, 3.0/2328=26...(57) HB3 LYS 45 + HE3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=83, 3.0/2296=26...(57) HB3 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=83, 3.0/2318=26...(57) HB2 LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=83, 3.0/2296=26...(57) HB VAL 95 - HE3 LYS 94 poor 16 64 25 - 5.1-7.9 HB VAL 95 - HE2 LYS 94 poor 15 73 20 - 5.4-7.8 HG2 GLN 19 - HE2 LYS 94 poor 11 45 25 - 5.8-10.4 HB2 LYS 45 - HE2 LYS 44 far 6 63 10 - 5.1-10.1 HB2 LYS 45 - HE3 LYS 44 far 6 59 10 - 4.8-10.1 HB2 GLU 65 - HE3 LYS 63 far 4 44 10 - 5.3-9.6 HB3 LYS 45 - HE3 LYS 44 far 3 59 5 - 5.4-11.2 HB2 GLU 65 - HE2 LYS 63 far 2 42 5 - 4.9-8.7 HG2 GLN 19 - HE3 LYS 94 far 2 38 5 - 6.1-10.1 HB3 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.7-11.0 HG2 GLN 19 - HE2 LYS 63 far 0 46 0 - 7.7-12.9 HG2 GLN 19 - HE3 LYS 63 far 0 48 0 - 8.7-13.2 HB2 GLU 65 - HE2 LYS 94 far 0 41 0 - 8.9-14.7 HB2 GLU 65 - HE3 LYS 94 far 0 35 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (1.95, 2.99, 41.88 ppm; 4.69 A): 4 out of 18 assignments used, quality = 1.00: HB2 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=83, 3.0/2328=26...(57) HB3 LYS 45 + HE3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=83, 3.0/2296=26...(57) * HB3 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=83, 3.0/2318=26...(57) HB2 LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=83, 3.0/2296=26...(57) HB VAL 95 - HE3 LYS 94 poor 16 64 25 - 5.1-7.9 HB VAL 95 - HE2 LYS 94 poor 15 73 20 - 5.4-7.8 HG2 GLN 19 - HE2 LYS 94 poor 11 45 25 - 5.8-10.4 HB2 LYS 45 - HE2 LYS 44 far 6 63 10 - 5.1-10.1 HB2 LYS 45 - HE3 LYS 44 far 6 59 10 - 4.8-10.1 HB2 GLU 65 - HE3 LYS 63 far 4 44 10 - 5.3-9.6 HB3 LYS 45 - HE3 LYS 44 far 3 59 5 - 5.4-11.2 HB2 GLU 65 - HE2 LYS 63 far 2 42 5 - 4.9-8.7 HG2 GLN 19 - HE3 LYS 94 far 2 38 5 - 6.1-10.1 HB3 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.7-11.0 HG2 GLN 19 - HE2 LYS 63 far 0 46 0 - 7.7-12.9 HG2 GLN 19 - HE3 LYS 63 far 0 48 0 - 8.7-13.2 HB2 GLU 65 - HE2 LYS 94 far 0 41 0 - 8.9-14.7 HB2 GLU 65 - HE3 LYS 94 far 0 35 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (1.51, 2.99, 41.88 ppm; 3.10 A): 7 out of 20 assignments used, quality = 1.00: * HG2 LYS 45 + HE2 LYS 45 OK 99 100 100 99 2.1-3.8 3.5=69, 2284/3.0=28...(68) HG2 LYS 45 + HE3 LYS 45 OK 99 100 100 99 2.2-4.2 3.5=69, 2284/3.0=28...(68) HG2 LYS 94 + HE2 LYS 94 OK 69 70 100 99 2.1-3.7 3.7=60, 3881/3.0=27...(58) HG2 LYS 94 + HE3 LYS 94 OK 60 60 100 99 2.1-3.8 3.7=60, 3880/3.0=27...(64) HB3 LYS 63 + HE3 LYS 63 OK 50 67 75 100 3.7-5.3 2912/3.0=38, 2913/3.0=34...(70) HB3 LYS 63 + HE2 LYS 63 OK 49 65 75 100 3.3-5.4 2912/3.0=38, 2913/3.0=34...(70) HB3 LYS 94 + HE2 LYS 94 OK 25 51 50 98 3.7-5.5 3868/3.7=31, 3887/3.7=27...(56) HB3 LYS 94 - HE3 LYS 94 far 6 43 15 - 4.3-5.5 HG2 LYS 45 - HE3 LYS 44 far 6 59 10 - 2.4-10.9 HG2 LYS 45 - HE2 LYS 44 far 3 63 5 - 3.8-9.7 HB3 LEU 62 - HE3 LYS 61 far 0 91 0 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 71 0 - 6.7-8.8 HG3 LYS 41 - HE3 LYS 44 far 0 57 0 - 7.2-13.4 HB3 LEU 62 - HE2 LYS 63 far 0 69 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 63 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 72 0 - 7.5-8.9 HG3 LYS 41 - HE2 LYS 44 far 0 60 0 - 7.7-13.5 HB3 LYS 63 - HE3 LYS 61 far 0 87 0 - 8.1-12.5 HG LEU 53 - HE3 LYS 63 far 0 64 0 - 9.8-13.8 HG2 LYS 86 - HE2 LYS 94 far 0 54 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (1.40, 2.99, 41.88 ppm; 3.00 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 45 + HE2 LYS 45 OK 97 100 100 97 2.1-3.9 3.5=62, 2296/1.8=18...(59) HG3 LYS 45 + HE3 LYS 45 OK 97 100 100 97 2.3-4.2 3.5=62, 2296/1.8=18...(59) HG2 LYS 61 + HE3 LYS 61 OK 79 80 100 98 2.1-3.7 3.9=46, 3.0/2773=17...(73) HG3 LYS 61 + HE3 LYS 61 OK 77 78 100 98 2.1-4.0 3.9=46, 3.0/2773=17...(73) HG3 LYS 45 - HE3 LYS 44 far 3 59 5 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.1-11.1 HG3 LYS 61 - HE3 LYS 63 far 0 59 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 61 0 - 6.4-11.9 HG2 LYS 61 - HE2 LYS 63 far 0 59 0 - 6.8-12.3 HG2 LYS 41 - HE2 LYS 44 far 0 61 0 - 6.9-13.5 HG3 LYS 61 - HE2 LYS 63 far 0 57 0 - 6.9-12.5 HB3 LEU 53 - HE3 LYS 63 far 0 67 0 - 7.2-11.0 HG2 LYS 41 - HE3 LYS 44 far 0 58 0 - 7.5-14.1 HB3 LEU 53 - HE3 LYS 61 far 0 87 0 - 8.6-13.9 HB3 LEU 53 - HE2 LYS 63 far 0 65 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (1.70, 2.99, 41.88 ppm; 2.40 A): 16 out of 40 assignments used, quality = 1.00: * HD2 LYS 45 + HE2 LYS 45 OK 87 100 100 87 2.4-3.0 3.0=52, 2284/3.5=13...(45) HD2 LYS 45 + HE3 LYS 45 OK 87 100 100 87 2.3-3.0 3.0=52, 2284/3.5=13...(45) HD3 LYS 45 + HE2 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 45 + HE3 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 61 + HE3 LYS 61 OK 61 72 100 84 2.3-3.0 2.9=55, 3.9/2773=8...(23) HD2 LYS 61 + HE3 LYS 61 OK 61 72 100 84 2.5-3.0 2.9=55, 3.9/2773=8...(23) HD3 LYS 63 + HE3 LYS 63 OK 44 53 100 82 2.2-3.0 3.0=54, 3.9/2905=7...(29) HD3 LYS 63 + HE2 LYS 63 OK 42 52 100 82 2.3-3.0 3.0=54, 3.9/2905=7...(31) HD3 LYS 94 + HE2 LYS 94 OK 39 43 100 90 2.3-3.0 3.0=54, 3.4/3862=6...(54) HD2 LYS 94 + HE2 LYS 94 OK 39 43 100 90 2.4-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 44 + HE2 LYS 44 OK 38 44 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 44 + HE2 LYS 44 OK 37 42 100 87 2.4-3.0 3.0=54, 3.0/2200=8...(38) HD3 LYS 44 + HE3 LYS 44 OK 36 41 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 44 + HE3 LYS 44 OK 35 40 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 94 + HE3 LYS 94 OK 33 37 100 90 2.2-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 94 + HE3 LYS 94 OK 33 37 100 90 2.4-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 81 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 78 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 55 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 78 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 81 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 62 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 52 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 53 0 - 5.6-9.3 HG3 ARG 57 - HE2 LYS 63 far 0 50 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 72 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.4-12.1 HD2 LYS 61 - HE2 LYS 63 far 0 52 0 - 6.8-13.3 HD2 LYS 61 - HE3 LYS 63 far 0 53 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 52 0 - 7.2-12.4 HB ILE 80 - HE3 LYS 94 far 0 51 0 - 7.3-10.9 HB ILE 80 - HE2 LYS 94 far 0 59 0 - 7.7-11.0 HB2 LEU 53 - HE3 LYS 63 far 0 63 0 - 7.8-11.9 HD3 LYS 61 - HE3 LYS 63 far 0 53 0 - 8.5-12.4 HB2 LEU 53 - HE2 LYS 63 far 0 60 0 - 9.3-11.9 HG2 ARG 57 - HE3 LYS 61 far 0 74 0 - 9.3-14.4 HB2 LEU 53 - HE3 LYS 61 far 0 82 0 - 9.6-14.9 HG3 ARG 57 - HE3 LYS 61 far 0 69 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.70, 2.99, 41.88 ppm; 2.40 A): 16 out of 40 assignments used, quality = 1.00: HD2 LYS 45 + HE2 LYS 45 OK 87 100 100 87 2.4-3.0 3.0=52, 2284/3.5=13...(45) HD2 LYS 45 + HE3 LYS 45 OK 87 100 100 87 2.3-3.0 3.0=52, 2284/3.5=13...(45) * HD3 LYS 45 + HE2 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 45 + HE3 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 61 + HE3 LYS 61 OK 64 76 100 84 2.3-3.0 2.9=55, 3.9/2773=8...(23) HD2 LYS 61 + HE3 LYS 61 OK 64 76 100 84 2.5-3.0 2.9=55, 3.9/2773=8...(23) HD3 LYS 63 + HE3 LYS 63 OK 47 57 100 82 2.2-3.0 3.0=54, 2903/4.8=8...(29) HD3 LYS 63 + HE2 LYS 63 OK 46 55 100 82 2.3-3.0 3.0=54, 2903/4.8=8...(31) HD3 LYS 94 + HE2 LYS 94 OK 42 47 100 90 2.3-3.0 3.0=53, 3.4/3862=6...(54) HD2 LYS 94 + HE2 LYS 94 OK 42 47 100 90 2.4-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 44 + HE2 LYS 44 OK 41 47 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 44 + HE2 LYS 44 OK 39 45 100 87 2.4-3.0 3.0=53, 3.0/2200=8...(38) HD3 LYS 44 + HE3 LYS 44 OK 38 44 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 44 + HE3 LYS 44 OK 37 43 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 94 + HE3 LYS 94 OK 36 40 100 90 2.2-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 94 + HE3 LYS 94 OK 36 40 100 90 2.4-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 85 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 83 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 59 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 83 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 85 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 55 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 57 0 - 5.6-9.3 HG3 ARG 57 - HE2 LYS 63 far 0 53 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 76 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 62 0 - 6.4-12.1 HD2 LYS 61 - HE2 LYS 63 far 0 55 0 - 6.8-13.3 HD2 LYS 61 - HE3 LYS 63 far 0 57 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 55 0 - 7.2-12.4 HB ILE 80 - HE3 LYS 94 far 0 48 0 - 7.3-10.9 HB ILE 80 - HE2 LYS 94 far 0 56 0 - 7.7-11.0 HB2 LEU 53 - HE3 LYS 63 far 0 59 0 - 7.8-11.9 HD3 LYS 61 - HE3 LYS 63 far 0 57 0 - 8.5-12.4 HB2 LEU 53 - HE2 LYS 63 far 0 57 0 - 9.3-11.9 HG2 ARG 57 - HE3 LYS 61 far 0 78 0 - 9.3-14.4 HB2 LEU 53 - HE3 LYS 61 far 0 78 0 - 9.6-14.9 HG3 ARG 57 - HE3 LYS 61 far 0 74 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (2.99, 2.99, 41.88 ppm; diagonal): 9 out of 9 assignments used, quality = 1.00: * HE2 LYS 45 + HE2 LYS 45 OK 100 100 - 100 HE3 LYS 45 + HE3 LYS 45 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 93 93 - 100 HE3 LYS 63 + HE3 LYS 63 OK 66 66 - 100 HE2 LYS 94 + HE2 LYS 94 OK 64 64 - 100 HE2 LYS 63 + HE2 LYS 63 OK 62 62 - 100 HE3 LYS 94 + HE3 LYS 94 OK 50 50 - 100 HE2 LYS 44 + HE2 LYS 44 OK 40 40 - 100 HE3 LYS 44 + HE3 LYS 44 OK 37 37 - 100 Peak 2326 from cnoeabs.peaks (2.99, 2.99, 41.88 ppm; diagonal): 9 out of 9 assignments used, quality = 1.00: HE2 LYS 45 + HE2 LYS 45 OK 100 100 - 100 HE3 LYS 45 + HE3 LYS 45 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 93 93 - 100 HE3 LYS 63 + HE3 LYS 63 OK 66 66 - 100 HE2 LYS 94 + HE2 LYS 94 OK 64 64 - 100 HE2 LYS 63 + HE2 LYS 63 OK 62 62 - 100 HE3 LYS 94 + HE3 LYS 94 OK 50 50 - 100 HE2 LYS 44 + HE2 LYS 44 OK 40 40 - 100 HE3 LYS 44 + HE3 LYS 44 OK 37 37 - 100 Reference assignment not found: HE3 LYS 45 - HE2 LYS 45 Peak 2327 from cnoeabs.peaks (8.31, 2.99, 41.88 ppm; 5.36 A): 4 out of 7 assignments used, quality = 1.00: H LYS 45 + HE2 LYS 45 OK 100 100 100 100 3.4-6.3 790/3.5=83, 791/3.5=78...(17) * H LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.9-6.4 790/3.5=83, 791/3.5=78...(17) H LYS 45 + HE2 LYS 44 OK 39 63 65 96 4.4-7.7 192/3.9=74, 189/4.8=34...(7) H LYS 45 + HE3 LYS 44 OK 34 59 60 96 3.5-7.8 192/3.9=74, 189/4.8=34...(7) H GLY 64 - HE3 LYS 63 far 3 61 5 - 6.3-8.1 H GLY 64 - HE2 LYS 63 far 3 59 5 - 6.8-8.2 H GLY 64 - HE3 LYS 61 far 0 80 0 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (4.24, 2.99, 41.88 ppm; 4.43 A): 4 out of 15 assignments used, quality = 1.00: HA LYS 45 + HE2 LYS 45 OK 99 100 100 99 2.1-5.9 2288/3.5=67, 6.2=36...(30) * HA LYS 45 + HE3 LYS 45 OK 84 100 85 99 2.7-6.0 2288/3.5=67, 6.2=36...(30) HA LYS 63 + HE3 LYS 63 OK 39 44 90 100 4.6-6.0 2892/3.0=38, 2893/3.0=37...(52) HA LYS 63 + HE2 LYS 63 OK 38 42 90 100 4.4-6.0 2892/3.0=38, 2893/3.0=37...(52) HA3 GLY 85 - HE3 LYS 94 poor 14 48 30 - 4.2-8.5 HA3 GLY 85 - HE2 LYS 94 poor 14 56 25 - 4.1-8.3 HA LYS 45 - HE3 LYS 44 far 9 59 15 - 4.7-9.2 HA LYS 45 - HE2 LYS 44 far 3 63 5 - 5.7-9.1 HA LYS 63 - HE3 LYS 61 far 3 60 5 - 5.8-10.7 HA3 GLY 64 - HE2 LYS 63 far 0 74 0 - 7.6-9.7 HA GLU 58 - HE3 LYS 63 far 0 55 0 - 8.0-10.5 HA GLU 58 - HE2 LYS 63 far 0 53 0 - 8.1-11.1 HA3 GLY 64 - HE3 LYS 63 far 0 77 0 - 8.4-9.6 HA GLU 58 - HE3 LYS 61 far 0 74 0 - 8.7-12.2 HA3 GLY 64 - HE3 LYS 61 far 0 96 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2329 from cnoeabs.peaks (1.95, 2.99, 41.88 ppm; 4.69 A): 4 out of 18 assignments used, quality = 1.00: HB2 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=83, 3.0/2328=26...(57) HB3 LYS 45 + HE3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=83, 3.0/2296=26...(57) HB3 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=83, 3.0/2318=26...(57) * HB2 LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=83, 3.0/2296=26...(57) HB VAL 95 - HE3 LYS 94 poor 16 64 25 - 5.1-7.9 HB VAL 95 - HE2 LYS 94 poor 15 73 20 - 5.4-7.8 HG2 GLN 19 - HE2 LYS 94 poor 11 45 25 - 5.8-10.4 HB2 LYS 45 - HE2 LYS 44 far 6 63 10 - 5.1-10.1 HB2 LYS 45 - HE3 LYS 44 far 6 59 10 - 4.8-10.1 HB2 GLU 65 - HE3 LYS 63 far 4 44 10 - 5.3-9.6 HB3 LYS 45 - HE3 LYS 44 far 3 59 5 - 5.4-11.2 HB2 GLU 65 - HE2 LYS 63 far 2 42 5 - 4.9-8.7 HG2 GLN 19 - HE3 LYS 94 far 2 38 5 - 6.1-10.1 HB3 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.7-11.0 HG2 GLN 19 - HE2 LYS 63 far 0 46 0 - 7.7-12.9 HG2 GLN 19 - HE3 LYS 63 far 0 48 0 - 8.7-13.2 HB2 GLU 65 - HE2 LYS 94 far 0 41 0 - 8.9-14.7 HB2 GLU 65 - HE3 LYS 94 far 0 35 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.95, 2.99, 41.88 ppm; 4.69 A): 4 out of 18 assignments used, quality = 1.00: HB2 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.1-5.4 5.0=83, 3.0/2328=26...(57) * HB3 LYS 45 + HE3 LYS 45 OK 100 100 100 100 2.4-5.4 5.0=83, 3.0/2296=26...(57) HB3 LYS 45 + HE2 LYS 45 OK 100 100 100 100 2.8-5.4 5.0=83, 3.0/2318=26...(57) HB2 LYS 45 + HE3 LYS 45 OK 100 100 100 100 3.0-5.4 5.0=83, 3.0/2296=26...(57) HB VAL 95 - HE3 LYS 94 poor 16 64 25 - 5.1-7.9 HB VAL 95 - HE2 LYS 94 poor 15 73 20 - 5.4-7.8 HG2 GLN 19 - HE2 LYS 94 poor 11 45 25 - 5.8-10.4 HB2 LYS 45 - HE2 LYS 44 far 6 63 10 - 5.1-10.1 HB2 LYS 45 - HE3 LYS 44 far 6 59 10 - 4.8-10.1 HB2 GLU 65 - HE3 LYS 63 far 4 44 10 - 5.3-9.6 HB3 LYS 45 - HE3 LYS 44 far 3 59 5 - 5.4-11.2 HB2 GLU 65 - HE2 LYS 63 far 2 42 5 - 4.9-8.7 HG2 GLN 19 - HE3 LYS 94 far 2 38 5 - 6.1-10.1 HB3 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.7-11.0 HG2 GLN 19 - HE2 LYS 63 far 0 46 0 - 7.7-12.9 HG2 GLN 19 - HE3 LYS 63 far 0 48 0 - 8.7-13.2 HB2 GLU 65 - HE2 LYS 94 far 0 41 0 - 8.9-14.7 HB2 GLU 65 - HE3 LYS 94 far 0 35 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.51, 2.99, 41.88 ppm; 3.10 A): 7 out of 20 assignments used, quality = 1.00: HG2 LYS 45 + HE2 LYS 45 OK 99 100 100 99 2.1-3.8 3.5=69, 2284/3.0=28...(68) * HG2 LYS 45 + HE3 LYS 45 OK 99 100 100 99 2.2-4.2 3.5=69, 2284/3.0=28...(68) HG2 LYS 94 + HE2 LYS 94 OK 69 70 100 99 2.1-3.7 3.7=60, 3881/3.0=27...(58) HG2 LYS 94 + HE3 LYS 94 OK 60 60 100 99 2.1-3.8 3.7=60, 3880/3.0=27...(64) HB3 LYS 63 + HE3 LYS 63 OK 50 67 75 100 3.7-5.3 2912/3.0=38, 2913/3.0=34...(70) HB3 LYS 63 + HE2 LYS 63 OK 49 65 75 100 3.3-5.4 2912/3.0=38, 2913/3.0=34...(70) HB3 LYS 94 + HE2 LYS 94 OK 25 51 50 98 3.7-5.5 3868/3.7=31, 3887/3.7=27...(56) HB3 LYS 94 - HE3 LYS 94 far 6 43 15 - 4.3-5.5 HG2 LYS 45 - HE3 LYS 44 far 6 59 10 - 2.4-10.9 HG2 LYS 45 - HE2 LYS 44 far 3 63 5 - 3.8-9.7 HB3 LEU 62 - HE3 LYS 61 far 0 91 0 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 71 0 - 6.7-8.8 HG3 LYS 41 - HE3 LYS 44 far 0 57 0 - 7.2-13.4 HB3 LEU 62 - HE2 LYS 63 far 0 69 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 63 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 72 0 - 7.5-8.9 HG3 LYS 41 - HE2 LYS 44 far 0 60 0 - 7.7-13.5 HB3 LYS 63 - HE3 LYS 61 far 0 87 0 - 8.1-12.5 HG LEU 53 - HE3 LYS 63 far 0 64 0 - 9.8-13.8 HG2 LYS 86 - HE2 LYS 94 far 0 54 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.40, 2.99, 41.88 ppm; 3.00 A): 4 out of 15 assignments used, quality = 1.00: HG3 LYS 45 + HE2 LYS 45 OK 97 100 100 97 2.1-3.9 3.5=62, 2296/1.8=18...(59) * HG3 LYS 45 + HE3 LYS 45 OK 97 100 100 97 2.3-4.2 3.5=62, 2296/1.8=18...(59) HG2 LYS 61 + HE3 LYS 61 OK 79 80 100 98 2.1-3.7 3.9=46, 3.0/2773=17...(73) HG3 LYS 61 + HE3 LYS 61 OK 77 78 100 98 2.1-4.0 3.9=46, 3.0/2773=17...(73) HG3 LYS 45 - HE3 LYS 44 far 3 59 5 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.1-11.1 HG3 LYS 61 - HE3 LYS 63 far 0 59 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 61 0 - 6.4-11.9 HG2 LYS 61 - HE2 LYS 63 far 0 59 0 - 6.8-12.3 HG2 LYS 41 - HE2 LYS 44 far 0 61 0 - 6.9-13.5 HG3 LYS 61 - HE2 LYS 63 far 0 57 0 - 6.9-12.5 HB3 LEU 53 - HE3 LYS 63 far 0 67 0 - 7.2-11.0 HG2 LYS 41 - HE3 LYS 44 far 0 58 0 - 7.5-14.1 HB3 LEU 53 - HE3 LYS 61 far 0 87 0 - 8.6-13.9 HB3 LEU 53 - HE2 LYS 63 far 0 65 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (1.70, 2.99, 41.88 ppm; 2.40 A): 16 out of 40 assignments used, quality = 1.00: HD2 LYS 45 + HE2 LYS 45 OK 87 100 100 87 2.4-3.0 3.0=52, 2284/3.5=13...(45) * HD2 LYS 45 + HE3 LYS 45 OK 87 100 100 87 2.3-3.0 3.0=52, 2284/3.5=13...(45) HD3 LYS 45 + HE2 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 45 + HE3 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 61 + HE3 LYS 61 OK 61 72 100 84 2.3-3.0 2.9=55, 3.9/2773=8...(23) HD2 LYS 61 + HE3 LYS 61 OK 61 72 100 84 2.5-3.0 2.9=55, 3.9/2773=8...(23) HD3 LYS 63 + HE3 LYS 63 OK 44 53 100 82 2.2-3.0 3.0=54, 3.9/2905=7...(29) HD3 LYS 63 + HE2 LYS 63 OK 42 52 100 82 2.3-3.0 3.0=54, 3.9/2905=7...(31) HD3 LYS 94 + HE2 LYS 94 OK 39 43 100 90 2.3-3.0 3.0=54, 3.4/3862=6...(54) HD2 LYS 94 + HE2 LYS 94 OK 39 43 100 90 2.4-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 44 + HE2 LYS 44 OK 38 44 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 44 + HE2 LYS 44 OK 37 42 100 87 2.4-3.0 3.0=54, 3.0/2200=8...(38) HD3 LYS 44 + HE3 LYS 44 OK 36 41 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 44 + HE3 LYS 44 OK 35 40 100 87 2.3-3.0 3.0=54, 3.0/2200=8...(38) HD2 LYS 94 + HE3 LYS 94 OK 33 37 100 90 2.2-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 94 + HE3 LYS 94 OK 33 37 100 90 2.4-3.0 3.0=54, 3.4/3862=6...(54) HD3 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 81 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 78 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 55 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 78 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 81 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 62 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 52 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 53 0 - 5.6-9.3 HG3 ARG 57 - HE2 LYS 63 far 0 50 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 72 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 63 0 - 6.4-12.1 HD2 LYS 61 - HE2 LYS 63 far 0 52 0 - 6.8-13.3 HD2 LYS 61 - HE3 LYS 63 far 0 53 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 52 0 - 7.2-12.4 HB ILE 80 - HE3 LYS 94 far 0 51 0 - 7.3-10.9 HB ILE 80 - HE2 LYS 94 far 0 59 0 - 7.7-11.0 HB2 LEU 53 - HE3 LYS 63 far 0 63 0 - 7.8-11.9 HD3 LYS 61 - HE3 LYS 63 far 0 53 0 - 8.5-12.4 HB2 LEU 53 - HE2 LYS 63 far 0 60 0 - 9.3-11.9 HG2 ARG 57 - HE3 LYS 61 far 0 74 0 - 9.3-14.4 HB2 LEU 53 - HE3 LYS 61 far 0 82 0 - 9.6-14.9 HG3 ARG 57 - HE3 LYS 61 far 0 69 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (1.70, 2.99, 41.88 ppm; 2.40 A): 16 out of 40 assignments used, quality = 1.00: HD2 LYS 45 + HE2 LYS 45 OK 87 100 100 87 2.4-3.0 3.0=52, 2284/3.5=13...(45) HD2 LYS 45 + HE3 LYS 45 OK 87 100 100 87 2.3-3.0 3.0=52, 2284/3.5=13...(45) HD3 LYS 45 + HE2 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) * HD3 LYS 45 + HE3 LYS 45 OK 86 100 100 86 2.3-3.0 3.0=52, 2284/3.5=13...(41) HD3 LYS 61 + HE3 LYS 61 OK 64 76 100 84 2.3-3.0 2.9=55, 3.9/2773=8...(23) HD2 LYS 61 + HE3 LYS 61 OK 64 76 100 84 2.5-3.0 2.9=55, 3.9/2773=8...(23) HD3 LYS 63 + HE3 LYS 63 OK 47 57 100 82 2.2-3.0 3.0=54, 2903/4.8=8...(29) HD3 LYS 63 + HE2 LYS 63 OK 46 55 100 82 2.3-3.0 3.0=54, 2903/4.8=8...(31) HD3 LYS 94 + HE2 LYS 94 OK 42 47 100 90 2.3-3.0 3.0=53, 3.4/3862=6...(54) HD2 LYS 94 + HE2 LYS 94 OK 42 47 100 90 2.4-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 44 + HE2 LYS 44 OK 41 47 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 44 + HE2 LYS 44 OK 39 45 100 87 2.4-3.0 3.0=53, 3.0/2200=8...(38) HD3 LYS 44 + HE3 LYS 44 OK 38 44 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 44 + HE3 LYS 44 OK 37 43 100 87 2.3-3.0 3.0=53, 3.0/2200=8...(38) HD2 LYS 94 + HE3 LYS 94 OK 36 40 100 90 2.2-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 94 + HE3 LYS 94 OK 36 40 100 90 2.4-3.0 3.0=53, 3.4/3862=6...(54) HD3 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 85 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 83 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 59 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 83 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 85 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 55 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 57 0 - 5.6-9.3 HG3 ARG 57 - HE2 LYS 63 far 0 53 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 76 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 62 0 - 6.4-12.1 HD2 LYS 61 - HE2 LYS 63 far 0 55 0 - 6.8-13.3 HD2 LYS 61 - HE3 LYS 63 far 0 57 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 55 0 - 7.2-12.4 HB ILE 80 - HE3 LYS 94 far 0 48 0 - 7.3-10.9 HB ILE 80 - HE2 LYS 94 far 0 56 0 - 7.7-11.0 HB2 LEU 53 - HE3 LYS 63 far 0 59 0 - 7.8-11.9 HD3 LYS 61 - HE3 LYS 63 far 0 57 0 - 8.5-12.4 HB2 LEU 53 - HE2 LYS 63 far 0 57 0 - 9.3-11.9 HG2 ARG 57 - HE3 LYS 61 far 0 78 0 - 9.3-14.4 HB2 LEU 53 - HE3 LYS 61 far 0 78 0 - 9.6-14.9 HG3 ARG 57 - HE3 LYS 61 far 0 74 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (2.99, 2.99, 41.88 ppm; diagonal): 9 out of 9 assignments used, quality = 1.00: HE2 LYS 45 + HE2 LYS 45 OK 100 100 - 100 HE3 LYS 45 + HE3 LYS 45 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 93 93 - 100 HE3 LYS 63 + HE3 LYS 63 OK 66 66 - 100 HE2 LYS 94 + HE2 LYS 94 OK 64 64 - 100 HE2 LYS 63 + HE2 LYS 63 OK 62 62 - 100 HE3 LYS 94 + HE3 LYS 94 OK 50 50 - 100 HE2 LYS 44 + HE2 LYS 44 OK 40 40 - 100 HE3 LYS 44 + HE3 LYS 44 OK 37 37 - 100 Reference assignment not found: HE2 LYS 45 - HE3 LYS 45 Peak 2336 from cnoeabs.peaks (2.99, 2.99, 41.88 ppm; diagonal): 9 out of 9 assignments used, quality = 1.00: HE2 LYS 45 + HE2 LYS 45 OK 100 100 - 100 * HE3 LYS 45 + HE3 LYS 45 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 93 93 - 100 HE3 LYS 63 + HE3 LYS 63 OK 66 66 - 100 HE2 LYS 94 + HE2 LYS 94 OK 64 64 - 100 HE2 LYS 63 + HE2 LYS 63 OK 62 62 - 100 HE3 LYS 94 + HE3 LYS 94 OK 50 50 - 100 HE2 LYS 44 + HE2 LYS 44 OK 40 40 - 100 HE3 LYS 44 + HE3 LYS 44 OK 37 37 - 100 Peak 2337 from cnoeabs.peaks (7.42, 4.47, 60.67 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 46 + HA THR 46 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (4.47, 4.47, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 46 + HA THR 46 OK 100 100 - 100 Peak 2339 from cnoeabs.peaks (4.39, 4.47, 60.67 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 46 + HA THR 46 OK 100 100 100 100 2.3-2.5 3.0=100 HA THR 42 - HA THR 46 far 0 96 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (1.13, 4.47, 60.67 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 46 + HA THR 46 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2341 from cnoeabs.peaks (7.42, 4.39, 70.74 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H THR 46 + HB THR 46 OK 100 100 100 100 3.5-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (4.47, 4.39, 70.74 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 46 + HB THR 46 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (4.39, 4.39, 70.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 46 + HB THR 46 OK 100 100 - 100 Peak 2344 from cnoeabs.peaks (1.13, 4.39, 70.74 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 46 + HB THR 46 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (7.42, 1.13, 20.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H THR 46 + QG2 THR 46 OK 100 100 100 100 2.2-3.0 799=100, 2.9/2346=63...(13) Violated in 0 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (4.47, 1.13, 20.93 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 46 + QG2 THR 46 OK 99 100 100 99 2.3-3.2 3.2=98, 2.9/799=49...(5) Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (4.39, 1.13, 20.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 46 + QG2 THR 46 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 42 - QG2 THR 46 far 0 96 0 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (1.13, 1.13, 20.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 46 + QG2 THR 46 OK 100 100 - 100 Peak 2349 from cnoeabs.peaks (8.64, 3.67, 45.62 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA2 GLY 47 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (3.67, 3.67, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 47 + HA2 GLY 47 OK 100 100 - 100 Peak 2351 from cnoeabs.peaks (4.18, 3.67, 45.62 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + HA2 GLY 47 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (8.64, 4.18, 45.62 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA3 GLY 47 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (3.67, 4.18, 45.62 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 47 + HA3 GLY 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 49 - HA3 GLY 47 far 0 99 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (4.18, 4.18, 45.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 47 + HA3 GLY 47 OK 100 100 - 100 HA3 GLY 60 + HA3 GLY 60 OK 100 100 - 100 Peak 2355 from cnoeabs.peaks (7.66, 4.67, 52.98 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HA GLN 48 OK 100 100 100 100 2.9-2.9 3.0=100 HD21 ASN 43 - HA GLN 48 far 0 99 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (4.67, 4.67, 52.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 48 + HA GLN 48 OK 100 100 - 100 Peak 2357 from cnoeabs.peaks (1.81, 4.67, 52.98 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 48 + HA GLN 48 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (2.19, 4.67, 52.98 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 48 + HA GLN 48 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 PRO 49 + HA GLN 48 OK 71 71 100 100 4.9-4.9 3.0/5632=82, 3.0/5633=79...(19) HB VAL 30 - HA GLN 48 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (2.34, 4.67, 52.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HA GLN 48 OK 100 100 100 100 2.5-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (2.41, 4.67, 52.98 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HA GLN 48 OK 100 100 100 100 2.8-4.2 3.7=100 HG3 MET 50 - HA GLN 48 far 0 57 0 - 7.3-8.4 Violated in 1 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (7.66, 1.81, 29.03 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 48 + HB2 GLN 48 OK 100 100 100 100 2.3-3.1 805=100, 806/1.8=78...(13) HD21 ASN 43 - HB2 GLN 48 far 0 99 0 - 5.3-8.1 H SER 69 - HB2 GLN 48 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (4.67, 1.81, 29.03 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 48 + HB2 GLN 48 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 26 - HB2 GLN 48 far 0 92 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 2365 from cnoeabs.peaks (1.81, 1.81, 29.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 48 + HB2 GLN 48 OK 100 100 - 100 Peak 2366 from cnoeabs.peaks (2.19, 1.81, 29.03 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 48 + HB2 GLN 48 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 49 - HB2 GLN 48 far 0 71 0 - 5.9-6.6 HB VAL 30 - HB2 GLN 48 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (2.34, 1.81, 29.03 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HB2 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (2.41, 1.81, 29.03 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HB2 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 MET 50 - HB2 GLN 48 far 0 57 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (7.66, 2.19, 29.03 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 48 + HB3 GLN 48 OK 100 100 100 100 3.5-3.7 3.8=100 HD21 ASN 43 - HB3 GLN 48 far 0 99 0 - 6.8-9.9 H SER 69 - HB3 GLN 48 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2372 from cnoeabs.peaks (4.67, 2.19, 29.03 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 48 + HB3 GLN 48 OK 100 100 100 100 2.3-2.6 3.0=100 HB THR 26 - HB3 GLN 48 far 0 92 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 2373 from cnoeabs.peaks (1.81, 2.19, 29.03 ppm; 2.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 48 + HB3 GLN 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (2.19, 2.19, 29.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 48 + HB3 GLN 48 OK 100 100 - 100 Peak 2375 from cnoeabs.peaks (2.34, 2.19, 29.03 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HB3 GLN 48 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (2.41, 2.19, 29.03 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HB3 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 MET 50 - HB3 GLN 48 far 0 57 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (7.66, 2.34, 33.12 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HG2 GLN 48 OK 100 100 100 100 1.8-2.9 807=100, 808/1.8=87...(12) HD21 ASN 43 - HG2 GLN 48 far 5 99 5 - 4.7-9.5 Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (4.67, 2.34, 33.12 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 48 + HG2 GLN 48 OK 100 100 100 100 2.5-3.8 3.7=100 HB THR 26 - HG2 GLN 48 far 0 92 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2381 from cnoeabs.peaks (1.81, 2.34, 33.12 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 48 + HG2 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (2.19, 2.34, 33.12 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 48 + HG2 GLN 48 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 PRO 49 - HG2 GLN 48 far 0 71 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (2.34, 2.34, 33.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HG2 GLN 48 OK 100 100 - 100 Peak 2384 from cnoeabs.peaks (2.41, 2.34, 33.12 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 48 + HG2 GLN 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 50 - HG2 GLN 48 far 0 57 0 - 6.5-9.8 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (7.58, 2.34, 33.12 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 48 + HG2 GLN 48 OK 100 100 100 100 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (6.98, 2.34, 33.12 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 48 + HG2 GLN 48 OK 100 100 100 100 2.8-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (7.66, 2.41, 33.12 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HG3 GLN 48 OK 100 100 100 100 2.5-3.7 808=100, 807/1.8=91...(13) HD21 ASN 43 - HG3 GLN 48 far 5 99 5 - 5.2-9.5 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (4.67, 2.41, 33.12 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 48 + HG3 GLN 48 OK 100 100 100 100 2.8-4.2 3.7=100 HB THR 26 - HG3 GLN 48 far 0 92 0 - 8.1-11.7 Violated in 2 structures by 0.02 A. Peak 2389 from cnoeabs.peaks (1.81, 2.41, 33.12 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 48 + HG3 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (2.19, 2.41, 33.12 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 48 + HG3 GLN 48 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 49 - HG3 GLN 48 far 0 71 0 - 6.9-7.9 HB VAL 30 - HG3 GLN 48 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (2.34, 2.41, 33.12 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 48 + HG3 GLN 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (2.41, 2.41, 33.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 48 + HG3 GLN 48 OK 100 100 - 100 Peak 2393 from cnoeabs.peaks (7.58, 2.41, 33.12 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 48 + HG3 GLN 48 OK 100 100 100 100 2.6-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (6.98, 2.41, 33.12 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 48 + HG3 GLN 48 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (2.22, 3.84, 50.24 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + HD2 PRO 49 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLN 48 + HD2 PRO 49 OK 71 71 100 100 1.8-3.3 3.0/5632=60, 1.8/5597=44...(23) HB VAL 30 - HD2 PRO 49 far 0 63 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (1.56, 3.84, 50.24 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 49 + HD2 PRO 49 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (2.00, 3.84, 50.24 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + HD2 PRO 49 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 28 - HD2 PRO 49 far 11 71 15 - 4.5-7.2 QE MET 50 - HD2 PRO 49 far 0 60 0 - 7.6-8.9 HB3 MET 50 - HD2 PRO 49 far 0 71 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.94, 3.84, 50.24 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 49 + HD2 PRO 49 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 45 - HD2 PRO 49 far 0 97 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (3.84, 3.84, 50.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 49 + HD2 PRO 49 OK 100 100 - 100 Peak 2401 from cnoeabs.peaks (3.67, 3.84, 50.24 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HD2 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 47 - HD2 PRO 49 far 0 99 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (4.59, 3.67, 50.24 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 49 + HD3 PRO 49 OK 100 100 100 100 3.6-4.1 3.6=100 HA ASP 12 - HD2 PRO 74 lone 0 57 55 1 4.9-8.7 Violated in 0 structures by 0.00 A. Peak 2403 from cnoeabs.peaks (2.22, 3.67, 50.24 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + HD3 PRO 49 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLN 48 + HD3 PRO 49 OK 71 71 100 100 1.8-3.2 3.0/5633=52, 1.8/5598=48...(23) HB VAL 30 - HD3 PRO 49 far 0 63 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2404 from cnoeabs.peaks (1.56, 3.67, 50.24 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 49 + HD3 PRO 49 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 LYS 77 - HD2 PRO 74 poor 17 69 25 - 5.2-9.7 HG3 LYS 77 - HD2 PRO 74 far 10 68 15 - 5.5-8.9 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (2.00, 3.67, 50.24 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 49 + HD3 PRO 49 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 74 + HD2 PRO 74 OK 53 53 100 100 2.3-3.0 2.3=100 HB3 GLU 28 - HD3 PRO 49 far 4 71 5 - 4.6-7.1 HB2 LYS 77 - HD2 PRO 74 far 0 42 0 - 6.2-9.1 QE MET 50 - HD3 PRO 49 far 0 60 0 - 7.6-9.0 HB3 MET 50 - HD3 PRO 49 far 0 71 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (1.94, 3.67, 50.24 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 49 + HD3 PRO 49 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 73 + HD2 PRO 74 OK 64 65 100 99 3.1-3.1 3152/2.5=48, 2.3/6319=37...(16) HB2 LYS 45 - HD3 PRO 49 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (3.84, 3.67, 50.24 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 49 + HD3 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 11 - HD2 PRO 74 far 0 69 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (3.67, 3.67, 50.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HD3 PRO 49 OK 100 100 - 100 HD2 PRO 74 + HD2 PRO 74 OK 49 49 - 100 Peak 2409 from cnoeabs.peaks (4.59, 4.59, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 49 + HA PRO 49 OK 100 100 - 100 Peak 2410 from cnoeabs.peaks (2.22, 4.59, 62.40 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + HA PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLN 48 + HA PRO 49 OK 55 71 100 77 4.7-5.2 5600/3.6=33, 5599/3.6=29...(6) HB VAL 30 - HA PRO 49 far 0 63 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (1.56, 4.59, 62.40 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 49 + HA PRO 49 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 LYS 44 - HA PRO 49 far 0 98 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (2.00, 4.59, 62.40 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + HA PRO 49 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 MET 50 + HA PRO 49 OK 70 71 100 99 5.7-5.8 4.0/214=68, 2.9/5685=59...(9) QE MET 50 + HA PRO 49 OK 44 60 75 97 4.6-6.1 3.3/5685=55, 3.3/5686=44...(9) HB3 GLU 28 - HA PRO 49 far 0 71 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (1.94, 4.59, 62.40 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 49 + HA PRO 49 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 LYS 45 - HA PRO 49 far 0 97 0 - 9.2-12.3 HB3 LYS 45 - HA PRO 49 far 0 97 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (3.67, 4.59, 62.40 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HA PRO 49 OK 100 100 100 100 3.6-4.1 3.6=100 HA2 GLY 47 - HA PRO 49 far 0 99 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (4.59, 2.22, 32.31 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 49 + HB2 PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (2.22, 2.22, 32.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 49 + HB2 PRO 49 OK 100 100 - 100 Peak 2418 from cnoeabs.peaks (1.56, 2.22, 32.31 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 49 + HB2 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (2.00, 2.22, 32.31 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + HB2 PRO 49 OK 100 100 100 100 3.0-3.0 2.3=100 QE MET 50 - HB2 PRO 49 far 0 60 0 - 6.3-7.3 HB3 GLU 28 - HB2 PRO 49 far 0 71 0 - 6.6-8.3 HB3 MET 50 - HB2 PRO 49 far 0 71 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (1.94, 2.22, 32.31 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 49 + HB2 PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (3.84, 2.22, 32.31 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 49 + HB2 PRO 49 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (3.67, 2.22, 32.31 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HB2 PRO 49 OK 100 100 100 100 3.0-3.9 3.0=100 HA2 GLY 47 - HB2 PRO 49 far 0 99 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2423 from cnoeabs.peaks (4.59, 1.56, 32.31 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 49 + HB3 PRO 49 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (2.22, 1.56, 32.31 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + HB3 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 48 - HB3 PRO 49 far 0 71 0 - 5.2-5.6 HB VAL 30 - HB3 PRO 49 far 0 63 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (1.56, 1.56, 32.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 49 + HB3 PRO 49 OK 100 100 - 100 Peak 2426 from cnoeabs.peaks (2.00, 1.56, 32.31 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + HB3 PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 MET 50 - HB3 PRO 49 far 0 71 0 - 5.6-5.9 QE MET 50 - HB3 PRO 49 far 0 60 0 - 6.1-6.9 HB3 GLU 28 - HB3 PRO 49 far 0 71 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.94, 1.56, 32.31 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 49 + HB3 PRO 49 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (3.84, 1.56, 32.31 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 49 + HB3 PRO 49 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (3.67, 1.56, 32.31 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HB3 PRO 49 OK 100 100 100 100 3.9-4.0 3.0=100 HA2 GLY 47 - HB3 PRO 49 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2430 from cnoeabs.peaks (4.59, 2.00, 27.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 49 + HG2 PRO 49 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (2.22, 2.00, 27.25 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 49 + HG2 PRO 49 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 GLN 48 + HG2 PRO 49 OK 66 71 100 94 3.5-3.9 5600/2.3=25, ~5598=22...(20) HB VAL 30 - HG2 PRO 49 far 0 63 0 - 5.3-6.6 HG3 GLU 87 - HG2 PRO 92 far 0 30 0 - 6.7-9.7 Violated in 20 structures by 0.10 A. Peak 2432 from cnoeabs.peaks (1.56, 2.00, 27.25 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 49 + HG2 PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLU 87 - HG2 PRO 92 far 0 46 0 - 6.8-7.5 HB3 LYS 94 - HG2 PRO 92 far 0 26 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 2433 from cnoeabs.peaks (2.00, 2.00, 27.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 49 + HG2 PRO 49 OK 100 100 - 100 HG2 PRO 92 + HG2 PRO 92 OK 30 30 - 100 Peak 2434 from cnoeabs.peaks (1.94, 2.00, 27.25 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 49 + HG2 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (3.84, 2.00, 27.25 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 49 + HG2 PRO 49 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (3.67, 2.00, 27.25 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 49 + HG2 PRO 49 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 21 - HG2 PRO 92 far 0 32 0 - 7.8-9.1 HA2 GLY 47 - HG2 PRO 49 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (4.59, 1.94, 27.25 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 49 + HG3 PRO 49 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (2.22, 1.94, 27.25 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 49 + HG3 PRO 49 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLN 48 + HG3 PRO 49 OK 70 71 100 99 4.4-4.5 5600/2.3=37, 2431/1.8=34...(20) HB VAL 30 - HG3 PRO 49 far 0 63 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (1.56, 1.94, 27.25 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 49 + HG3 PRO 49 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (2.00, 1.94, 27.25 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 49 + HG3 PRO 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HG3 PRO 49 far 0 71 0 - 4.4-6.2 QE MET 50 - HG3 PRO 49 far 0 60 0 - 8.0-8.7 HB3 MET 50 - HG3 PRO 49 far 0 71 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (1.94, 1.94, 27.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 49 + HG3 PRO 49 OK 100 100 - 100 Peak 2442 from cnoeabs.peaks (3.84, 1.94, 27.25 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 49 + HG3 PRO 49 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (3.67, 1.94, 27.25 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 49 + HG3 PRO 49 OK 100 100 100 100 2.3-2.7 2.3=100 HA2 GLY 47 - HG3 PRO 49 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (8.88, 4.43, 55.09 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HA MET 50 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (4.43, 4.43, 55.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 50 + HA MET 50 OK 100 100 - 100 Peak 2446 from cnoeabs.peaks (1.65, 4.43, 55.09 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 50 + HA MET 50 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 41 - HA MET 50 far 0 73 0 - 6.5-7.9 HG12 ILE 27 - HA MET 50 far 0 99 0 - 7.4-9.0 HD2 LYS 41 - HA MET 50 far 0 73 0 - 8.1-8.8 HG12 ILE 40 - HA MET 50 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (2.03, 4.43, 55.09 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 50 + HA MET 50 OK 100 100 100 100 2.5-2.6 3.0=100 QE MET 50 + HA MET 50 OK 96 100 100 96 3.9-4.6 3.3/2473=45, 3.3/2466=43...(15) HG2 PRO 49 - HA MET 50 far 0 71 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (2.27, 4.43, 55.09 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + HA MET 50 OK 100 100 100 100 2.6-3.0 2466=100, 1.8/2473=80...(22) HG2 GLU 28 - HA MET 50 far 0 97 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (2.38, 4.43, 55.09 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + HA MET 50 OK 100 100 100 100 2.4-3.1 2473=100, 1.8/2466=71...(22) HG3 GLN 48 - HA MET 50 far 0 57 0 - 5.6-8.4 HB3 ASP 71 - HA MET 50 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (2.03, 4.43, 55.09 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: HB3 MET 50 + HA MET 50 OK 100 100 100 100 2.5-2.6 3.0=100 * QE MET 50 + HA MET 50 OK 96 100 100 96 3.9-4.6 3.3/2473=43, 3.3/2466=42...(15) HG2 PRO 49 - HA MET 50 far 0 60 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 2451 from cnoeabs.peaks (8.88, 1.65, 30.35 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HB2 MET 50 OK 100 100 100 100 2.3-2.5 813=100, 2458/1.8=66...(17) Violated in 0 structures by 0.00 A. Peak 2452 from cnoeabs.peaks (4.43, 1.65, 30.35 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 50 + HB2 MET 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 71 - HB2 MET 50 far 0 95 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2453 from cnoeabs.peaks (1.65, 1.65, 30.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 50 + HB2 MET 50 OK 100 100 - 100 Peak 2454 from cnoeabs.peaks (2.03, 1.65, 30.35 ppm; 2.67 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 50 + HB2 MET 50 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 50 + HB2 MET 50 OK 87 100 100 87 2.0-3.8 2481=28, 2479/813=23...(18) HG2 PRO 49 - HB2 MET 50 far 0 71 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (2.27, 1.65, 30.35 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + HB2 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLU 28 - HB2 MET 50 far 0 97 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (2.38, 1.65, 30.35 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + HB2 MET 50 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 ASP 71 - HB2 MET 50 far 0 100 0 - 7.1-7.9 HG3 GLN 48 - HB2 MET 50 far 0 57 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (2.03, 1.65, 30.35 ppm; 2.68 A): 2 out of 3 assignments used, quality = 1.00: HB3 MET 50 + HB2 MET 50 OK 100 100 100 100 1.8-1.8 1.8=100 * QE MET 50 + HB2 MET 50 OK 88 100 100 88 2.0-3.8 2481=29, 2479/813=23...(18) HG2 PRO 49 - HB2 MET 50 far 0 60 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (8.88, 2.03, 30.35 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HB3 MET 50 OK 100 100 100 100 3.5-3.7 813/1.8=83, 4.0=70...(18) Violated in 15 structures by 0.02 A. Peak 2459 from cnoeabs.peaks (4.43, 2.03, 30.35 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 50 + HB3 MET 50 OK 100 100 100 100 2.5-2.6 3.0=100 HA ASP 71 - HB3 MET 50 far 0 95 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2460 from cnoeabs.peaks (1.65, 2.03, 30.35 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 50 + HB3 MET 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HB2 GLU 23 poor 14 58 25 - 3.4-6.4 HD3 LYS 41 - HB3 MET 50 far 0 73 0 - 5.2-6.2 HD2 LYS 41 - HB3 MET 50 far 0 73 0 - 6.5-7.5 HG12 ILE 40 - HB3 MET 50 far 0 97 0 - 9.2-9.9 HG12 ILE 27 - HB3 MET 50 far 0 99 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (2.03, 2.03, 30.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 50 + HB3 MET 50 OK 100 100 - 100 HB2 GLU 23 + HB2 GLU 23 OK 39 39 - 100 Peak 2462 from cnoeabs.peaks (2.27, 2.03, 30.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + HB3 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 23 + HB2 GLU 23 OK 41 41 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (2.38, 2.03, 30.35 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + HB3 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLN 48 - HB3 MET 50 far 0 57 0 - 8.1-10.8 HB3 ASP 71 - HB3 MET 50 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (2.03, 2.03, 30.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 MET 50 + HB3 MET 50 OK 100 100 - 100 HB2 GLU 23 + HB2 GLU 23 OK 33 33 - 100 Reference assignment not found: QE MET 50 - HB3 MET 50 Peak 2465 from cnoeabs.peaks (8.88, 2.27, 32.38 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HG2 MET 50 OK 100 100 100 100 2.6-3.7 815=100, 2472/1.8=67...(18) Violated in 1 structures by 0.01 A. Peak 2466 from cnoeabs.peaks (4.43, 2.27, 32.38 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 50 + HG2 MET 50 OK 100 100 100 100 2.6-3.0 2448=87, 2473/1.8=75...(22) HA ASP 71 - HG2 MET 50 far 0 95 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (1.65, 2.27, 32.38 ppm; 3.45 A): 1 out of 9 assignments used, quality = 1.00: * HB2 MET 50 + HG2 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 41 - HG2 MET 50 poor 18 73 25 - 3.7-6.9 HD2 LYS 41 - HG2 MET 50 far 0 73 0 - 5.4-7.6 QB ALA 79 - HB3 LYS 86 far 0 72 0 - 7.0-8.0 HD3 LYS 94 - HB3 LYS 86 far 0 52 0 - 7.1-9.5 HD2 LYS 94 - HB3 LYS 86 far 0 52 0 - 7.7-9.9 HG12 ILE 40 - HG2 MET 50 far 0 97 0 - 9.3-10.5 HB VAL 18 - HB3 LYS 86 far 0 80 0 - 9.3-10.3 HG3 GLN 19 - HB3 LYS 86 far 0 88 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (2.03, 2.27, 32.38 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 50 + HG2 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 QE MET 50 + HG2 MET 50 OK 100 100 100 100 2.0-3.4 3.3=98, 2479/815=34...(16) HG2 PRO 49 - HG2 MET 50 far 0 71 0 - 6.4-7.1 HG2 PRO 92 - HB3 LYS 86 far 0 89 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2469 from cnoeabs.peaks (2.27, 2.27, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + HG2 MET 50 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 84 84 - 100 Peak 2470 from cnoeabs.peaks (2.38, 2.27, 32.38 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + HG2 MET 50 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 48 - HG2 MET 50 far 0 57 0 - 6.9-9.4 HB3 ASP 71 - HG2 MET 50 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (2.03, 2.27, 32.38 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: HB3 MET 50 + HG2 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 * QE MET 50 + HG2 MET 50 OK 98 100 100 98 2.0-3.4 3.3=84, 2479/815=31...(15) HG2 PRO 49 - HG2 MET 50 far 0 60 0 - 6.4-7.1 HG2 PRO 92 - HB3 LYS 86 far 0 87 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (8.88, 2.38, 32.38 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HG3 MET 50 OK 100 100 100 100 2.6-4.1 816=93, 815/1.8=84...(18) Violated in 18 structures by 0.11 A. Peak 2473 from cnoeabs.peaks (4.43, 2.38, 32.38 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 50 + HG3 MET 50 OK 100 100 100 100 2.4-3.1 2449=92, 2466/1.8=68...(22) HA ASP 71 - HG3 MET 50 far 0 95 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (1.65, 2.38, 32.38 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 50 + HG3 MET 50 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 41 - HG3 MET 50 far 4 73 5 - 5.0-7.2 HD2 LYS 41 - HG3 MET 50 far 0 73 0 - 6.5-7.7 HG12 ILE 40 - HG3 MET 50 far 0 97 0 - 9.0-10.9 HG12 ILE 27 - HG3 MET 50 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (2.03, 2.38, 32.38 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 50 + HG3 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 QE MET 50 + HG3 MET 50 OK 100 100 100 100 2.7-3.3 3.3=100 HG2 PRO 49 - HG3 MET 50 far 0 71 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (2.27, 2.38, 32.38 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + HG3 MET 50 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 - HG3 MET 50 far 0 97 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (2.38, 2.38, 32.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 50 + HG3 MET 50 OK 100 100 - 100 Peak 2478 from cnoeabs.peaks (2.03, 2.38, 32.38 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * QE MET 50 + HG3 MET 50 OK 100 100 100 100 2.7-3.3 3.3=100 HB3 MET 50 + HG3 MET 50 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 PRO 49 - HG3 MET 50 far 0 60 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (8.88, 2.03, 16.76 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + QE MET 50 OK 100 100 100 100 4.0-4.4 815/3.3=66, 2472/3.3=60...(18) Violated in 19 structures by 0.16 A. Peak 2480 from cnoeabs.peaks (4.43, 2.03, 16.76 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 50 + QE MET 50 OK 100 100 100 100 3.9-4.6 2473/3.3=69, 2466/3.3=67...(15) HA ASP 71 + QE MET 50 OK 69 95 80 91 5.0-5.8 5488/5694=51...(9) HA PRO 73 - QE MET 50 far 0 60 0 - 8.6-10.8 Violated in 14 structures by 0.13 A. Peak 2481 from cnoeabs.peaks (1.65, 2.03, 16.76 ppm; 3.05 A): 3 out of 6 assignments used, quality = 0.99: * HB2 MET 50 + QE MET 50 OK 96 100 100 96 2.0-3.8 2457=47, 813/2479=31...(19) HD3 LYS 41 + QE MET 50 OK 65 73 100 89 1.8-4.4 3.0/5672=40, 3.0/5694=40...(16) HD2 LYS 41 + QE MET 50 OK 65 73 100 89 2.5-4.5 3.0/5672=40, 3.0/5694=40...(15) HG12 ILE 40 - QE MET 50 far 0 97 0 - 8.0-9.2 QB ALA 79 - QE MET 50 far 0 87 0 - 9.3-11.4 HG12 ILE 27 - QE MET 50 far 0 99 0 - 9.9-12.0 Violated in 8 structures by 0.07 A. Peak 2482 from cnoeabs.peaks (2.03, 2.03, 16.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QE MET 50 + QE MET 50 OK 100 100 - 100 Reference assignment not found: HB3 MET 50 - QE MET 50 Peak 2483 from cnoeabs.peaks (2.27, 2.03, 16.76 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 50 + QE MET 50 OK 100 100 100 100 2.0-3.4 3.3=100 HB3 PRO 73 - QE MET 50 far 0 71 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (2.38, 2.03, 16.76 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 50 + QE MET 50 OK 100 100 100 100 2.7-3.3 3.3=100 HB3 ASP 71 - QE MET 50 far 0 100 0 - 5.8-7.3 HG3 GLN 48 - QE MET 50 far 0 57 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (2.03, 2.03, 16.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 50 + QE MET 50 OK 100 100 - 100 Peak 2487 from cnoeabs.peaks (4.80, 4.80, 58.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 51 + HA ILE 51 OK 100 100 - 100 Peak 2488 from cnoeabs.peaks (1.46, 4.80, 58.94 ppm; 5.23 A): 4 out of 5 assignments used, quality = 1.00: * HB ILE 51 + HA ILE 51 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 31 + HA ILE 51 OK 95 99 100 95 5.7-6.2 5090/2522=55, ~5707=42...(10) QG2 THR 67 + HA ILE 51 OK 89 100 100 89 4.7-6.1 6080=58, 6110/7116=33...(6) HG13 ILE 51 + HA ILE 51 OK 73 73 100 100 2.6-3.0 4.0=100 HB2 LYS 41 - HA ILE 51 far 0 96 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (0.72, 4.80, 58.94 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + HA ILE 51 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (1.02, 4.80, 58.94 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 51 + HA ILE 51 OK 100 100 100 100 2.4-2.7 4.0=100 QD1 LEU 62 - HA ILE 51 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (1.43, 4.80, 58.94 ppm; 5.57 A): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 51 + HA ILE 51 OK 100 100 100 100 2.6-3.0 4.0=100 HB ILE 51 + HA ILE 51 OK 73 73 100 100 3.0-3.0 3.0=100 QG2 THR 67 + HA ILE 51 OK 71 85 100 83 4.7-6.1 6080=47, 6110/7116=30...(6) Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (0.87, 4.80, 58.94 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 51 + HA ILE 51 OK 100 100 100 100 3.7-3.9 4.2=100 QG2 VAL 30 + HA ILE 51 OK 71 71 100 100 6.1-6.8 ~5732=81, ~5043=80...(11) QG1 VAL 18 - HA ILE 51 far 0 100 0 - 8.4-9.2 QG2 THR 42 - HA ILE 51 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (7.71, 1.46, 42.12 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HB ILE 51 OK 100 100 100 100 2.7-2.9 3.8=71, 821/2.1=59...(16) Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (4.80, 1.46, 42.12 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 51 + HB ILE 51 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 70 - HB ILE 51 far 0 92 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (1.46, 1.46, 42.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 51 + HB ILE 51 OK 100 100 - 100 Peak 2496 from cnoeabs.peaks (0.72, 1.46, 42.12 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + HB ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (1.02, 1.46, 42.12 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 51 + HB ILE 51 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 62 - HB ILE 51 far 0 87 0 - 8.2-9.0 QG2 THR 55 - HB ILE 51 far 0 95 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (1.43, 1.46, 42.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB ILE 51 + HB ILE 51 OK 73 73 - 100 Reference assignment not found: HG13 ILE 51 - HB ILE 51 Peak 2499 from cnoeabs.peaks (0.87, 1.46, 42.12 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 51 + HB ILE 51 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 30 - HB ILE 51 poor 20 71 30 92 4.7-5.7 5051/2.1=40, ~5732=33...(17) QG2 THR 42 - HB ILE 51 far 0 100 0 - 8.3-9.1 QG1 VAL 18 - HB ILE 51 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (7.71, 0.72, 16.24 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + QG2 ILE 51 OK 100 100 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (4.80, 0.72, 16.24 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 51 + QG2 ILE 51 OK 100 100 100 100 2.3-2.5 3.2=100 HA PHE 70 - QG2 ILE 51 far 0 92 0 - 7.8-8.8 HA THR 55 - QG2 ILE 51 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.46, 0.72, 16.24 ppm; 2.83 A): 4 out of 6 assignments used, quality = 1.00: * HB ILE 51 + QG2 ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 51 + QG2 ILE 51 OK 73 73 100 99 2.2-3.2 3.2=70, 2.1/2524=64...(22) QB ALA 31 + QG2 ILE 51 OK 37 99 40 93 4.2-4.6 7178/4967=34...(21) QG2 THR 67 + QG2 ILE 51 OK 22 100 30 74 4.0-5.1 3026/6103=21...(14) HB2 LYS 41 - QG2 ILE 51 far 0 96 0 - 8.4-8.8 HG3 LYS 63 - QG2 ILE 51 far 0 73 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (0.72, 0.72, 16.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + QG2 ILE 51 OK 100 100 - 100 Peak 2504 from cnoeabs.peaks (1.02, 0.72, 16.24 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 51 + QG2 ILE 51 OK 100 100 100 100 2.2-3.1 3.2=100 QD1 LEU 62 - QG2 ILE 51 far 0 87 0 - 6.0-6.6 QG2 THR 55 - QG2 ILE 51 far 0 95 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (1.43, 0.72, 16.24 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 51 + QG2 ILE 51 OK 100 100 100 100 2.2-3.2 3.2=75, 2.1/2524=66...(21) HB ILE 51 + QG2 ILE 51 OK 73 73 100 100 2.1-2.1 2.1=100 QG2 THR 67 - QG2 ILE 51 poor 19 85 35 65 4.0-5.1 4.0/6103=20...(13) HG3 LYS 63 - QG2 ILE 51 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (0.87, 0.72, 16.24 ppm; 2.60 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 51 + QG2 ILE 51 OK 100 100 100 100 1.9-2.4 2524=95, 2.1/2504=42...(29) QG2 VAL 30 + QG2 ILE 51 OK 62 71 100 88 2.7-3.5 2.1/5732=35, 5051=26...(21) QG1 VAL 18 - QG2 ILE 51 far 0 100 0 - 5.7-6.3 QG2 THR 42 - QG2 ILE 51 far 0 100 0 - 8.5-9.2 QG2 ILE 37 - QG2 ILE 51 far 0 76 0 - 9.2-10.0 QG2 ILE 39 - QG2 ILE 51 far 0 93 0 - 9.7-10.1 QG2 ILE 80 - QG2 ILE 51 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (7.71, 1.02, 27.65 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HG12 ILE 51 OK 100 100 100 100 3.5-4.6 822=100, 824/2.1=91...(10) Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (4.80, 1.02, 27.65 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 51 + HG12 ILE 51 OK 100 100 100 100 2.4-2.7 4.0=97, 2515/1.8=77...(25) HA PHE 70 - HG12 ILE 51 far 0 92 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 2509 from cnoeabs.peaks (1.46, 1.02, 27.65 ppm; 3.12 A): 3 out of 5 assignments used, quality = 1.00: * HB ILE 51 + HG12 ILE 51 OK 100 100 100 100 2.7-3.0 3.0=100 QB ALA 31 + HG12 ILE 51 OK 92 99 100 93 3.8-4.3 5090/2.1=43, ~5088=31...(17) HG13 ILE 51 + HG12 ILE 51 OK 73 73 100 100 1.8-1.8 1.8=100 QG2 THR 67 - HG12 ILE 51 far 0 100 0 - 5.8-7.1 HB2 LYS 41 - HG12 ILE 51 far 0 96 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (0.72, 1.02, 27.65 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 51 + HG12 ILE 51 OK 100 100 100 100 2.2-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.02, 1.02, 27.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 51 + HG12 ILE 51 OK 100 100 - 100 Peak 2512 from cnoeabs.peaks (1.43, 1.02, 27.65 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 51 + HG12 ILE 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 51 + HG12 ILE 51 OK 73 73 100 100 2.7-3.0 3.0=95, 2.1/2504=55...(22) QG2 THR 67 - HG12 ILE 51 far 0 85 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (0.87, 1.02, 27.65 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 51 + HG12 ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 30 - HG12 ILE 51 far 4 71 5 - 4.6-5.7 QG1 VAL 18 - HG12 ILE 51 far 0 100 0 - 6.8-8.4 QG2 THR 42 - HG12 ILE 51 far 0 100 0 - 8.4-9.5 QG2 ILE 39 - HG12 ILE 51 far 0 93 0 - 9.1-10.0 QG2 ILE 37 - HG12 ILE 51 far 0 76 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (7.71, 1.43, 27.65 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HG13 ILE 51 OK 100 100 100 100 3.1-4.7 824/2.1=81, 822/1.8=79...(15) Violated in 2 structures by 0.05 A. Peak 2515 from cnoeabs.peaks (4.80, 1.43, 27.65 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 51 + HG13 ILE 51 OK 100 100 100 100 2.6-3.0 4.0=91, 2508/1.8=73...(24) HA PHE 70 - HG13 ILE 51 far 0 92 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (1.46, 1.43, 27.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HG13 ILE 51 + HG13 ILE 51 OK 73 73 - 100 Reference assignment not found: HB ILE 51 - HG13 ILE 51 Peak 2517 from cnoeabs.peaks (0.72, 1.43, 27.65 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 51 + HG13 ILE 51 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 ILE 93 - HD3 LYS 86 far 0 91 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (1.02, 1.43, 27.65 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 51 + HG13 ILE 51 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 62 - HG13 ILE 51 far 0 87 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.43, 1.43, 27.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 51 + HG13 ILE 51 OK 100 100 - 100 HD3 LYS 86 + HD3 LYS 86 OK 84 84 - 100 Peak 2520 from cnoeabs.peaks (0.87, 1.43, 27.65 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * QD1 ILE 51 + HG13 ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 30 - HG13 ILE 51 far 7 71 10 - 4.4-6.5 QG1 VAL 18 - HG13 ILE 51 far 0 100 0 - 6.9-9.7 QG2 THR 42 - HG13 ILE 51 far 0 100 0 - 7.3-9.8 QG2 ILE 39 - HG13 ILE 51 far 0 93 0 - 8.7-10.1 QG1 VAL 18 - HD3 LYS 86 far 0 91 0 - 8.8-9.9 QG2 ILE 37 - HG13 ILE 51 far 0 76 0 - 9.3-10.6 QG2 ILE 80 - HD3 LYS 86 far 0 52 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (7.71, 0.87, 14.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + QD1 ILE 51 OK 100 100 100 100 3.8-4.2 824=100, 821/2524=75...(15) Violated in 14 structures by 0.03 A. Peak 2522 from cnoeabs.peaks (4.80, 0.87, 14.06 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 51 + QD1 ILE 51 OK 100 100 100 100 3.7-3.9 4.2=77, 3.2/2524=74...(22) HA PHE 70 - QD1 ILE 51 far 0 92 0 - 6.2-6.9 Violated in 17 structures by 0.03 A. Peak 2523 from cnoeabs.peaks (1.46, 0.87, 14.06 ppm; 2.51 A): 3 out of 6 assignments used, quality = 1.00: * HB ILE 51 + QD1 ILE 51 OK 97 100 100 97 2.2-2.4 2.1/2524=51, 3.2=47...(22) QB ALA 31 + QD1 ILE 51 OK 96 99 100 97 1.8-2.0 5090=45, 2.1/5088=40...(30) HG13 ILE 51 + QD1 ILE 51 OK 73 73 100 100 2.1-2.1 2.1=100 QG2 THR 67 - QD1 ILE 51 far 0 100 0 - 6.3-7.2 HB2 LYS 41 - QD1 ILE 51 far 0 96 0 - 6.9-7.5 HG12 ILE 80 - QD1 ILE 51 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (0.72, 0.87, 14.06 ppm; 2.64 A): 1 out of 2 assignments used, quality = 0.99: * QG2 ILE 51 + QD1 ILE 51 OK 99 100 100 99 1.9-2.4 2506=62, 2504/2.1=44...(29) QG2 ILE 93 - QD1 ILE 51 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (1.02, 0.87, 14.06 ppm; 2.81 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 51 + QD1 ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 - QD1 ILE 51 far 0 87 0 - 7.5-8.1 QG2 THR 55 - QD1 ILE 51 far 0 95 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (1.43, 0.87, 14.06 ppm; 2.53 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 51 + QD1 ILE 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 51 + QD1 ILE 51 OK 71 73 100 97 2.2-2.4 2.1/2524=52, 3.2=48...(23) QG2 THR 67 - QD1 ILE 51 far 0 85 0 - 6.3-7.2 HG12 ILE 80 - QD1 ILE 51 far 0 85 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2527 from cnoeabs.peaks (0.87, 0.87, 14.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 51 + QD1 ILE 51 OK 100 100 - 100 Peak 2528 from cnoeabs.peaks (8.37, 4.93, 51.21 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + HA ASN 52 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (4.93, 4.93, 51.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 52 + HA ASN 52 OK 100 100 - 100 Peak 2530 from cnoeabs.peaks (2.59, 4.93, 51.21 ppm; 3.01 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 52 + HA ASN 52 OK 100 100 100 100 3.0-3.0 3.0=99, 4.3/236=30...(10) HB3 ASN 52 + HA ASN 52 OK 100 100 100 100 2.3-2.7 3.0=99, 4.3/236=30...(10) Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (2.60, 4.93, 51.21 ppm; 3.01 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 52 + HA ASN 52 OK 100 100 100 100 2.3-2.7 3.0=99, 4.3/236=30...(10) HB2 ASN 52 + HA ASN 52 OK 100 100 100 100 3.0-3.0 3.0=99, 4.3/236=30...(10) Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (8.37, 2.59, 40.23 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 52 + HB2 ASN 52 OK 96 100 100 96 2.4-3.0 4.0=55, 828/1.8=39...(12) H ASN 52 + HB3 ASN 52 OK 96 100 100 96 3.5-3.9 4.0=55, 827/1.8=39...(13) Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (4.93, 2.59, 40.23 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 52 + HB2 ASN 52 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.3-2.7 3.0=100 HA VAL 18 - HB2 ASN 52 far 0 76 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2536 from cnoeabs.peaks (2.59, 2.59, 40.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 52 + HB2 ASN 52 OK 100 100 - 100 HB3 ASN 52 + HB3 ASN 52 OK 100 100 - 100 Peak 2537 from cnoeabs.peaks (2.60, 2.59, 40.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 52 + HB2 ASN 52 OK 100 100 - 100 HB3 ASN 52 + HB3 ASN 52 OK 100 100 - 100 Reference assignment not found: HB3 ASN 52 - HB2 ASN 52 Peak 2538 from cnoeabs.peaks (6.99, 2.59, 40.23 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: * HD21 ASN 52 + HB2 ASN 52 OK 100 100 100 100 2.1-3.5 3.5=100 HD21 ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.1-3.9 3.5=100 QE PHE 17 - HB2 ASN 52 far 3 63 5 - 5.4-7.7 QE PHE 17 - HB3 ASN 52 far 0 62 0 - 6.5-8.9 HE22 GLN 19 - HB2 ASN 52 far 0 76 0 - 9.2-13.7 QE PHE 70 - HB2 ASN 52 far 0 87 0 - 9.6-11.1 HE22 GLN 19 - HB3 ASN 52 far 0 75 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (6.63, 2.59, 40.23 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 52 + HB2 ASN 52 OK 100 100 100 100 2.1-4.1 3.5=100 HD22 ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (8.37, 2.60, 40.23 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 52 + HB3 ASN 52 OK 96 100 100 96 3.5-3.9 4.0=55, 827/1.8=39...(13) H ASN 52 + HB2 ASN 52 OK 96 100 100 96 2.4-3.0 4.0=55, 828/1.8=39...(12) Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (4.93, 2.60, 40.23 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.3-2.7 3.0=100 HA ASN 52 + HB2 ASN 52 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 18 - HB2 ASN 52 far 0 75 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (2.59, 2.60, 40.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 52 + HB3 ASN 52 OK 100 100 - 100 HB2 ASN 52 + HB2 ASN 52 OK 100 100 - 100 Reference assignment not found: HB2 ASN 52 - HB3 ASN 52 Peak 2543 from cnoeabs.peaks (2.60, 2.60, 40.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 52 + HB3 ASN 52 OK 100 100 - 100 HB2 ASN 52 + HB2 ASN 52 OK 100 100 - 100 Peak 2544 from cnoeabs.peaks (6.99, 2.60, 40.23 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: * HD21 ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.1-3.9 3.5=100 HD21 ASN 52 + HB2 ASN 52 OK 100 100 100 100 2.1-3.5 3.5=100 QE PHE 17 - HB2 ASN 52 far 3 62 5 - 5.4-7.7 QE PHE 17 - HB3 ASN 52 far 0 63 0 - 6.5-8.9 HE22 GLN 19 - HB2 ASN 52 far 0 75 0 - 9.2-13.7 QE PHE 70 - HB2 ASN 52 far 0 86 0 - 9.6-11.1 HE22 GLN 19 - HB3 ASN 52 far 0 76 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2545 from cnoeabs.peaks (6.63, 2.60, 40.23 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 52 + HB3 ASN 52 OK 100 100 100 100 2.7-4.1 3.5=100 HD22 ASN 52 + HB2 ASN 52 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (8.58, 4.70, 52.77 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + HA LEU 53 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (4.70, 4.70, 52.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 53 + HA LEU 53 OK 100 100 - 100 Peak 2548 from cnoeabs.peaks (1.72, 4.70, 52.77 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + HA LEU 53 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (1.39, 4.70, 52.77 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + HA LEU 53 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (1.50, 4.70, 52.77 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 53 + HA LEU 53 OK 100 100 100 100 3.0-3.2 4.3=100 HB3 LEU 62 - HA LEU 53 far 3 65 5 - 5.9-6.7 HB3 LYS 63 - HA LEU 53 far 0 57 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (0.61, 4.70, 52.77 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + HA LEU 53 OK 100 100 100 100 1.9-2.1 4.0=57, 836/3.0=42...(19) Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (0.77, 4.70, 52.77 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 53 + HA LEU 53 OK 100 100 100 100 3.8-3.9 4.0=100 QG1 VAL 25 + HA LEU 53 OK 70 76 100 92 4.1-4.8 4910/2551=70...(4) QD1 ILE 93 - HA LEU 53 far 0 85 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2553 from cnoeabs.peaks (8.58, 1.72, 42.05 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + HB2 LEU 53 OK 100 100 100 100 2.3-2.5 833=100, 834/1.8=76...(12) Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (4.70, 1.72, 42.05 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 53 + HB2 LEU 53 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 26 - HB2 LEU 53 poor 18 89 20 - 5.3-6.1 HB THR 26 - HB2 LEU 53 far 0 89 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (1.72, 1.72, 42.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + HB2 LEU 53 OK 100 100 - 100 Peak 2556 from cnoeabs.peaks (1.39, 1.72, 42.05 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + HB2 LEU 53 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2557 from cnoeabs.peaks (1.50, 1.72, 42.05 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 53 + HB2 LEU 53 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 LEU 62 - HB2 LEU 53 far 0 65 0 - 6.1-6.6 HB3 LYS 63 - HB2 LEU 53 far 0 57 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (0.61, 1.72, 42.05 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + HB2 LEU 53 OK 100 100 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (0.77, 1.72, 42.05 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 53 + HB2 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 QG1 VAL 25 - HB2 LEU 53 poor 15 76 20 - 4.5-5.4 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (8.58, 1.39, 42.05 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + HB3 LEU 53 OK 100 100 100 100 3.6-3.6 834=100, 833/1.8=93...(12) Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (4.70, 1.39, 42.05 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 53 + HB3 LEU 53 OK 100 100 100 100 2.5-2.6 3.0=100 HA THR 26 + HB3 LEU 53 OK 40 89 55 82 4.9-5.9 2575/3.1=29, 2568/3.0=24...(9) HB THR 26 - HB3 LEU 53 far 0 89 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (1.72, 1.39, 42.05 ppm; 2.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + HB3 LEU 53 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (1.39, 1.39, 42.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + HB3 LEU 53 OK 100 100 - 100 Peak 2564 from cnoeabs.peaks (1.50, 1.39, 42.05 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 53 + HB3 LEU 53 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 62 - HB3 LEU 53 far 7 65 10 - 4.5-5.1 HB3 LYS 63 - HB3 LEU 53 far 0 57 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (0.61, 1.39, 42.05 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + HB3 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2566 from cnoeabs.peaks (0.77, 1.39, 42.05 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 53 + HB3 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 QG1 VAL 25 + HB3 LEU 53 OK 66 76 100 86 3.3-4.3 4910/3.1=37...(12) Violated in 0 structures by 0.00 A. Peak 2567 from cnoeabs.peaks (8.58, 1.50, 26.43 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + HG LEU 53 OK 100 100 100 100 2.6-2.9 835=100, 837/2.1=78...(14) Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (4.70, 1.50, 26.43 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 53 + HG LEU 53 OK 100 100 100 100 3.0-3.2 4.3=97, 2551/2.1=90...(15) HA THR 26 + HG LEU 53 OK 83 89 100 93 4.1-4.9 2575/2.1=40, ~5811=35...(12) HB THR 26 - HG LEU 53 far 0 89 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (1.72, 1.50, 26.43 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + HG LEU 53 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (1.39, 1.50, 26.43 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + HG LEU 53 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2571 from cnoeabs.peaks (1.50, 1.50, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 53 + HG LEU 53 OK 100 100 - 100 Peak 2572 from cnoeabs.peaks (0.61, 1.50, 26.43 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + HG LEU 53 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (0.77, 1.50, 26.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 53 + HG LEU 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 25 + HG LEU 53 OK 71 76 100 94 4.2-4.8 4910/2.1=55, ~5808=30...(11) QD1 ILE 40 - HG LEU 53 far 0 83 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2574 from cnoeabs.peaks (8.58, 0.61, 23.44 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + QD2 LEU 53 OK 100 100 100 100 3.4-3.8 836=100, 835/2.1=91...(17) Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (4.70, 0.61, 23.44 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 53 + QD2 LEU 53 OK 100 100 100 100 1.9-2.1 2551=95, 3.0/836=41...(19) HA THR 26 + QD2 LEU 53 OK 79 89 100 89 2.8-3.9 3.6/5793=24, 3.0/5784=22...(15) HB THR 26 - QD2 LEU 53 far 0 89 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (1.72, 0.61, 23.44 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + QD2 LEU 53 OK 100 100 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2577 from cnoeabs.peaks (1.39, 0.61, 23.44 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 53 + QD2 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 HG12 ILE 93 - QD2 LEU 53 far 0 57 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (1.50, 0.61, 23.44 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 53 + QD2 LEU 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 62 - QD2 LEU 53 far 0 65 0 - 4.9-5.7 HB3 LYS 63 - QD2 LEU 53 far 0 57 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (0.61, 0.61, 23.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + QD2 LEU 53 OK 100 100 - 100 Peak 2580 from cnoeabs.peaks (0.77, 0.61, 23.44 ppm; 2.60 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 53 + QD2 LEU 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 25 + QD2 LEU 53 OK 67 76 100 88 1.9-2.4 4910=39, 2.1/5112=23...(17) QD1 ILE 93 - QD2 LEU 53 far 0 85 0 - 7.1-8.0 QD1 ILE 40 - QD2 LEU 53 far 0 83 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (8.58, 0.77, 25.50 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + QD1 LEU 53 OK 100 100 100 100 3.8-4.0 837=100, 835/2.1=94...(15) Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (4.70, 0.77, 25.50 ppm; 3.50 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 53 + QD1 LEU 53 OK 100 100 100 100 3.8-3.9 2551/2.1=71, 4.0=66...(16) HA THR 26 + QD1 LEU 53 OK 85 89 100 96 1.9-2.6 84/4955=48, 3.2/5811=40...(12) HB THR 26 + QD1 LEU 53 OK 81 89 100 92 3.6-4.5 85/4955=49, 2.1/5811=49...(11) Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (1.72, 0.77, 25.50 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 53 + QD1 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (1.39, 0.77, 25.50 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 53 + QD1 LEU 53 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (1.50, 0.77, 25.50 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 53 + QD1 LEU 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 62 - QD1 LEU 53 far 0 65 0 - 4.9-5.6 HB3 LYS 63 - QD1 LEU 53 far 0 57 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (0.61, 0.77, 25.50 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 53 + QD1 LEU 53 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (0.77, 0.77, 25.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 53 + QD1 LEU 53 OK 100 100 - 100 Peak 2588 from cnoeabs.peaks (7.64, 4.77, 57.20 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HA TYR 54 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2589 from cnoeabs.peaks (4.77, 4.77, 57.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 54 + HA TYR 54 OK 100 100 - 100 Peak 2590 from cnoeabs.peaks (2.83, 4.77, 57.20 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 54 + HA TYR 54 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 17 - HA TYR 54 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (3.16, 4.77, 57.20 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 54 + HA TYR 54 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (7.18, 4.77, 57.20 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 54 + HA TYR 54 OK 100 100 100 100 2.3-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (7.64, 2.83, 38.98 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HB2 TYR 54 OK 100 100 100 100 2.2-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 2597 from cnoeabs.peaks (4.77, 2.83, 38.98 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 54 + HB2 TYR 54 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 55 - HB2 TYR 54 lone 4 65 100 7 4.3-5.2 2629/2.5=6 HA GLN 19 - HB2 TYR 54 far 0 95 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (2.83, 2.83, 38.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 54 + HB2 TYR 54 OK 100 100 - 100 Peak 2599 from cnoeabs.peaks (3.16, 2.83, 38.98 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 54 + HB2 TYR 54 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (7.18, 2.83, 38.98 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 54 + HB2 TYR 54 OK 100 100 100 100 2.3-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (7.64, 3.16, 38.98 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HB3 TYR 54 OK 100 100 100 100 2.2-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (4.77, 3.16, 38.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 54 + HB3 TYR 54 OK 100 100 100 100 2.7-3.0 3.0=100 HA THR 55 - HB3 TYR 54 far 7 65 10 - 4.5-5.2 HA GLN 19 - HB3 TYR 54 far 0 95 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (2.83, 3.16, 38.98 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 54 + HB3 TYR 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 17 - HB3 TYR 54 far 0 99 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (3.16, 3.16, 38.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 54 + HB3 TYR 54 OK 100 100 - 100 Peak 2610 from cnoeabs.peaks (6.85, 3.16, 38.98 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 54 + HB3 TYR 54 OK 100 100 100 100 4.4-4.5 4.4=100 H VAL 25 - HB3 TYR 54 far 0 99 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (7.18, 3.16, 38.98 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 54 + HB3 TYR 54 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (7.64, 6.85, 117.91 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.88: * H TYR 54 + QE TYR 54 OK 88 88 100 100 4.5-4.9 844=100, 845/2.2=98...(10) Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (2.83, 6.85, 117.91 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.95: * HB2 TYR 54 + QE TYR 54 OK 88 88 100 100 4.4-4.5 4.4=100 HB2 PHE 17 + QE TYR 54 OK 53 86 70 88 5.6-6.9 6088/6068=75...(3) Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (3.16, 6.85, 117.91 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.88: * HB3 TYR 54 + QE TYR 54 OK 88 88 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (6.85, 6.85, 117.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * QE TYR 54 + QE TYR 54 OK 88 88 - 100 Peak 2627 from cnoeabs.peaks (7.18, 6.85, 117.91 ppm; 2.44 A): 1 out of 1 assignment used, quality = 0.88: * QD TYR 54 + QE TYR 54 OK 88 88 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (7.64, 7.18, 132.31 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.96: * H TYR 54 + QD TYR 54 OK 96 96 100 100 2.1-2.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (4.77, 7.18, 132.31 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.96: * HA TYR 54 + QD TYR 54 OK 96 96 100 100 2.3-3.1 3.7=100 HA THR 55 - QD TYR 54 lone 11 59 100 19 5.7-5.9 7053/5971=15, 2597/2.5=3 HA GLN 19 - QD TYR 54 far 0 88 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (2.83, 7.18, 132.31 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: * HB2 TYR 54 + QD TYR 54 OK 96 96 100 100 2.3-2.6 2.5=100 HB2 PHE 17 - QD TYR 54 far 0 94 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (3.16, 7.18, 132.31 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.96: * HB3 TYR 54 + QD TYR 54 OK 96 96 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (6.85, 7.18, 132.31 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.96: * QE TYR 54 + QD TYR 54 OK 96 96 100 100 2.2-2.2 2.2=100 H VAL 25 - QD TYR 54 far 0 94 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (7.18, 7.18, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * QD TYR 54 + QD TYR 54 OK 95 95 - 100 Peak 2636 from cnoeabs.peaks (4.80, 4.80, 60.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 55 + HA THR 55 OK 100 100 - 100 Peak 2637 from cnoeabs.peaks (3.83, 4.80, 60.40 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 55 + HA THR 55 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2638 from cnoeabs.peaks (1.03, 4.80, 60.40 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 55 + HA THR 55 OK 100 100 100 100 2.0-2.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (4.80, 3.83, 71.24 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 55 + HB THR 55 OK 100 100 100 100 2.8-3.0 3.0=100 HA TYR 54 - HB THR 55 far 0 65 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (3.83, 3.83, 71.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 55 + HB THR 55 OK 100 100 - 100 Peak 2641 from cnoeabs.peaks (1.03, 3.83, 71.24 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 55 + HB THR 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (4.80, 1.03, 21.69 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.97: * HA THR 55 + QG2 THR 55 OK 97 100 100 97 2.0-2.2 3.2=84, 248/250=45...(6) HA TYR 54 - QG2 THR 55 far 0 65 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (3.83, 1.03, 21.69 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 55 + QG2 THR 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2644 from cnoeabs.peaks (1.03, 1.03, 21.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 55 + QG2 THR 55 OK 100 100 - 100 Peak 2645 from cnoeabs.peaks (8.94, 4.62, 53.70 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 56 + HA ASP 56 OK 100 100 100 100 2.8-2.9 3.0=100 H PHE 70 - HA ASN 13 far 0 45 0 - 7.5-8.0 H PHE 70 - HA ASP 12 far 0 59 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (4.62, 4.62, 53.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASP 56 + HA ASP 56 OK 100 100 - 100 HA ASP 12 + HA ASP 12 OK 62 62 - 100 HA ASN 13 + HA ASN 13 OK 61 61 - 100 Peak 2647 from cnoeabs.peaks (3.07, 4.62, 53.70 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASP 56 + HA ASP 56 OK 100 100 100 100 2.8-3.0 3.0=100 HE3 LYS 77 - HA ASP 12 far 0 57 0 - 5.8-11.7 HE2 LYS 77 - HA ASP 12 far 0 79 0 - 5.9-12.3 HE3 LYS 41 - HA ASN 13 far 0 42 0 - 9.0-13.6 HE2 LYS 77 - HA ASN 13 far 0 62 0 - 9.3-12.7 HE3 LYS 77 - HA ASN 13 far 0 43 0 - 9.4-12.4 HE2 LYS 41 - HA ASN 13 far 0 45 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2648 from cnoeabs.peaks (2.44, 4.62, 53.70 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 56 + HA ASP 56 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (8.94, 3.07, 42.63 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 56 + HB2 ASP 56 OK 100 100 100 100 2.8-3.4 848=100, 849/1.8=84...(5) Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (4.62, 3.07, 42.63 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 56 + HB2 ASP 56 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (3.07, 3.07, 42.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 56 + HB2 ASP 56 OK 100 100 - 100 Peak 2652 from cnoeabs.peaks (2.44, 3.07, 42.63 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 56 + HB2 ASP 56 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (8.94, 2.44, 42.63 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 56 + HB3 ASP 56 OK 100 100 100 100 2.1-2.3 849=100, 848/1.8=81...(9) Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (4.62, 2.44, 42.63 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 56 + HB3 ASP 56 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (3.07, 2.44, 42.63 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 56 + HB3 ASP 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TRP 82 - HE2 LYS 86 far 0 49 0 - 5.7-7.7 HB2 TYR 33 - HE2 LYS 86 far 0 51 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.44, 2.44, 42.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 56 + HB3 ASP 56 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 79 79 - 100 Peak 2657 from cnoeabs.peaks (4.02, 4.02, 58.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 57 + HA ARG 57 OK 100 100 - 100 Peak 2658 from cnoeabs.peaks (1.89, 4.02, 58.19 ppm; 2.72 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 57 + HA ARG 57 OK 91 100 100 91 2.3-3.0 3.0=76, 3.0/2661=18...(15) * HB2 ARG 57 + HA ARG 57 OK 91 100 100 91 2.3-2.7 3.0=76, 3.0/2661=18...(15) HB2 LYS 63 - HA ARG 57 far 0 95 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2659 from cnoeabs.peaks (1.89, 4.02, 58.19 ppm; 2.72 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ARG 57 + HA ARG 57 OK 91 100 100 91 2.3-3.0 3.0=76, 3.0/2661=18...(15) HB2 ARG 57 + HA ARG 57 OK 91 100 100 91 2.3-2.7 3.0=76, 3.0/2661=18...(15) HB2 LYS 63 - HA ARG 57 far 0 95 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (1.68, 4.02, 58.19 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 57 + HA ARG 57 OK 97 100 100 97 2.5-4.2 3.9=55, 3.0/2658=29...(25) * HG2 ARG 57 + HA ARG 57 OK 96 100 100 96 3.5-4.2 3.9=55, 3.0/2659=29...(24) HD3 LYS 63 - HA ARG 57 far 0 100 0 - 6.3-8.7 HB3 LYS 61 - HA ARG 57 far 0 73 0 - 7.6-9.6 HD3 LYS 61 - HA ARG 57 far 0 100 0 - 8.1-11.9 HD2 LYS 61 - HA ARG 57 far 0 100 0 - 9.0-12.0 Violated in 11 structures by 0.08 A. Peak 2661 from cnoeabs.peaks (1.68, 4.02, 58.19 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 57 + HA ARG 57 OK 97 100 100 97 2.5-4.2 3.9=55, 3.0/2658=29...(25) HG2 ARG 57 + HA ARG 57 OK 96 100 100 96 3.5-4.2 3.9=55, 3.0/2659=29...(24) HD3 LYS 63 - HA ARG 57 far 0 100 0 - 6.3-8.7 HB3 LYS 61 - HA ARG 57 far 0 78 0 - 7.6-9.6 HD3 LYS 61 - HA ARG 57 far 0 100 0 - 8.1-11.9 HD2 LYS 61 - HA ARG 57 far 0 100 0 - 9.0-12.0 Violated in 11 structures by 0.08 A. Peak 2662 from cnoeabs.peaks (3.21, 4.02, 58.19 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HA ARG 57 OK 99 100 100 99 2.2-5.1 2692=44, 3.0/2661=37...(22) HD3 ARG 57 + HA ARG 57 OK 99 100 100 99 2.1-5.2 2699=44, 3.0/2661=37...(22) Violated in 5 structures by 0.07 A. Peak 2663 from cnoeabs.peaks (3.21, 4.02, 58.19 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 57 + HA ARG 57 OK 99 100 100 99 2.1-5.2 2699=44, 3.0/2661=37...(22) HD2 ARG 57 + HA ARG 57 OK 99 100 100 99 2.2-5.1 2692=44, 3.0/2661=37...(22) Violated in 5 structures by 0.07 A. Peak 2664 from cnoeabs.peaks (4.02, 1.89, 29.89 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 * HA ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.89, 1.89, 29.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 * HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 Peak 2666 from cnoeabs.peaks (1.89, 1.89, 29.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 Reference assignment not found: HB3 ARG 57 - HB2 ARG 57 Peak 2667 from cnoeabs.peaks (1.68, 1.89, 29.89 ppm; 2.61 A): 4 out of 9 assignments used, quality = 1.00: HG2 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.2-3.0 3.0=68, 2660/3.0=17...(38) * HG2 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2660/3.0=17...(38) HG3 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.3-3.0 3.0=68, 2660/3.0=17...(38) HG3 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2660/3.0=17...(38) HD3 LYS 63 - HB3 ARG 57 far 0 100 0 - 5.7-8.0 HD3 LYS 63 - HB2 ARG 57 far 0 100 0 - 6.3-8.5 HB3 LYS 61 - HB3 ARG 57 far 0 73 0 - 9.0-11.4 HB3 LYS 61 - HB2 ARG 57 far 0 73 0 - 9.3-11.8 HD3 LYS 61 - HB3 ARG 57 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (1.68, 1.89, 29.89 ppm; 2.61 A): 4 out of 9 assignments used, quality = 1.00: * HG3 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.3-3.0 3.0=68, 2661/3.0=17...(38) HG3 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2661/3.0=17...(38) HG2 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.2-3.0 3.0=68, 2661/3.0=17...(38) HG2 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2661/3.0=17...(38) HD3 LYS 63 - HB3 ARG 57 far 0 100 0 - 5.7-8.0 HD3 LYS 63 - HB2 ARG 57 far 0 100 0 - 6.3-8.5 HB3 LYS 61 - HB3 ARG 57 far 0 78 0 - 9.0-11.4 HB3 LYS 61 - HB2 ARG 57 far 0 78 0 - 9.3-11.8 HD3 LYS 61 - HB3 ARG 57 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2669 from cnoeabs.peaks (3.21, 1.89, 29.89 ppm; 3.43 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.1-3.8 3.7=81, 2662/3.0=22...(34) HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2662/3.0=22...(34) HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2662/3.0=22...(34) HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-4.2 3.7=81, 2662/3.0=22...(34) Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (3.21, 1.89, 29.89 ppm; 3.43 A): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2663/3.0=22...(34) HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-4.2 3.7=81, 2663/3.0=22...(34) HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.1-3.8 3.7=81, 2663/3.0=22...(34) HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2663/3.0=22...(34) Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (4.02, 1.89, 29.89 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.89, 1.89, 29.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 Reference assignment not found: HB2 ARG 57 - HB3 ARG 57 Peak 2673 from cnoeabs.peaks (1.89, 1.89, 29.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 Peak 2674 from cnoeabs.peaks (1.68, 1.89, 29.89 ppm; 2.61 A): 4 out of 9 assignments used, quality = 1.00: * HG2 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.2-3.0 3.0=68, 2660/3.0=17...(38) HG2 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2660/3.0=17...(38) HG3 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.3-3.0 3.0=68, 2660/3.0=17...(38) HG3 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2660/3.0=17...(38) HD3 LYS 63 - HB3 ARG 57 far 0 100 0 - 5.7-8.0 HD3 LYS 63 - HB2 ARG 57 far 0 100 0 - 6.3-8.5 HB3 LYS 61 - HB3 ARG 57 far 0 73 0 - 9.0-11.4 HB3 LYS 61 - HB2 ARG 57 far 0 73 0 - 9.3-11.8 HD3 LYS 61 - HB3 ARG 57 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (1.68, 1.89, 29.89 ppm; 2.61 A): 4 out of 9 assignments used, quality = 1.00: HG3 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.3-3.0 3.0=68, 2661/3.0=17...(38) * HG3 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2661/3.0=17...(38) HG2 ARG 57 + HB3 ARG 57 OK 96 100 100 96 2.2-3.0 3.0=68, 2661/3.0=17...(38) HG2 ARG 57 + HB2 ARG 57 OK 96 100 100 96 2.4-3.0 3.0=68, 2661/3.0=17...(38) HD3 LYS 63 - HB3 ARG 57 far 0 100 0 - 5.7-8.0 HD3 LYS 63 - HB2 ARG 57 far 0 100 0 - 6.3-8.5 HB3 LYS 61 - HB3 ARG 57 far 0 78 0 - 9.0-11.4 HB3 LYS 61 - HB2 ARG 57 far 0 78 0 - 9.3-11.8 HD3 LYS 61 - HB3 ARG 57 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (3.21, 1.89, 29.89 ppm; 3.43 A): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.1-3.8 3.7=81, 2662/3.0=22...(34) * HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2662/3.0=22...(34) HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2662/3.0=22...(34) HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-4.2 3.7=81, 2662/3.0=22...(34) Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (3.21, 1.89, 29.89 ppm; 3.43 A): 4 out of 4 assignments used, quality = 1.00: HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2663/3.0=22...(34) * HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.3-4.2 3.7=81, 2663/3.0=22...(34) HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.1-3.8 3.7=81, 2663/3.0=22...(34) HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.2-4.2 3.7=81, 2663/3.0=22...(34) Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (4.02, 1.68, 26.69 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HG2 ARG 57 OK 100 100 100 100 3.5-4.2 3.9=86, 2661/1.8=43...(24) HA ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.5-4.2 3.9=86, 2660/1.8=43...(25) Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (1.89, 1.68, 26.69 ppm; 2.72 A): 4 out of 6 assignments used, quality = 1.00: HB3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=77, 3.0/2660=18...(38) * HB2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2660=18...(38) HB2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/2660=18...(38) HB3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2660=18...(38) HB2 LYS 63 - HG2 ARG 57 far 0 95 0 - 8.1-12.5 HB2 LYS 63 - HG3 ARG 57 far 0 94 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (1.89, 1.68, 26.69 ppm; 2.72 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=77, 3.0/2660=18...(38) HB2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2660=18...(38) HB2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/2660=18...(38) HB3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2660=18...(38) HB2 LYS 63 - HG2 ARG 57 far 0 95 0 - 8.1-12.5 HB2 LYS 63 - HG3 ARG 57 far 0 94 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (1.68, 1.68, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 Peak 2682 from cnoeabs.peaks (1.68, 1.68, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 Reference assignment not found: HG3 ARG 57 - HG2 ARG 57 Peak 2683 from cnoeabs.peaks (3.21, 1.68, 26.69 ppm; 2.84 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 2696/1.8=18...(26) HD3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=88, 1.8/2695=18...(26) HD2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=88, 2695/1.8=18...(26) HD3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 1.8/2695=18...(26) Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (3.21, 1.68, 26.69 ppm; 2.84 A): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=88, 2703/1.8=18...(26) HD2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 1.8/2702=18...(26) HD3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 2702/1.8=18...(26) HD2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=88, 1.8/2702=18...(26) Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (4.02, 1.68, 26.69 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.5-4.2 3.9=86, 2660/1.8=43...(25) HA ARG 57 + HG2 ARG 57 OK 100 100 100 100 3.5-4.2 3.9=86, 2661/1.8=43...(24) Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.89, 1.68, 26.69 ppm; 2.72 A): 4 out of 6 assignments used, quality = 1.00: * HB2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/2661=18...(38) HB3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2661=18...(38) HB3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=77, 3.0/2661=18...(38) HB2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2661=18...(38) HB2 LYS 63 - HG2 ARG 57 far 0 94 0 - 8.1-12.5 HB2 LYS 63 - HG3 ARG 57 far 0 95 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (1.89, 1.68, 26.69 ppm; 2.72 A): 4 out of 6 assignments used, quality = 1.00: HB2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/2661=18...(38) * HB3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2661=18...(38) HB3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=77, 3.0/2661=18...(38) HB2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.4-3.0 3.0=77, 3.0/2661=18...(38) HB2 LYS 63 - HG2 ARG 57 far 0 94 0 - 8.1-12.5 HB2 LYS 63 - HG3 ARG 57 far 0 95 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2688 from cnoeabs.peaks (1.68, 1.68, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 Reference assignment not found: HG2 ARG 57 - HG3 ARG 57 Peak 2689 from cnoeabs.peaks (1.68, 1.68, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 Peak 2690 from cnoeabs.peaks (3.21, 1.68, 26.69 ppm; 2.84 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=88, 2695/1.8=18...(26) HD3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 1.8/2696=18...(26) HD2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 2696/1.8=18...(26) HD3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=88, 1.8/2696=18...(26) Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (3.21, 1.68, 26.69 ppm; 2.84 A): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 2702/1.8=18...(26) HD2 ARG 57 + HG3 ARG 57 OK 98 100 100 98 2.3-3.0 3.0=88, 1.8/2703=18...(26) HD3 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.2-3.0 3.0=88, 2703/1.8=18...(26) HD2 ARG 57 + HG2 ARG 57 OK 98 100 100 98 2.5-3.0 3.0=88, 1.8/2703=18...(26) Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (4.02, 3.21, 43.01 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-5.1 2662=50, 2663/1.8=40...(22) HA ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.1-5.2 2662=50, 2662/1.8=40...(22) Violated in 5 structures by 0.03 A. Peak 2693 from cnoeabs.peaks (1.89, 3.21, 43.01 ppm; 3.26 A): 4 out of 6 assignments used, quality = 1.00: * HB2 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.1-3.8 3.7=70, 3.0/2662=20...(34) HB3 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2662=20...(34) HB2 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2662=20...(34) HB3 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.3-4.2 3.7=70, 3.0/2662=20...(34) HB2 LYS 63 - HD3 ARG 57 far 0 94 0 - 8.0-13.8 HB2 LYS 63 - HD2 ARG 57 far 0 95 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.89, 3.21, 43.01 ppm; 3.26 A): 4 out of 6 assignments used, quality = 1.00: HB2 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.1-3.8 3.7=70, 3.0/2662=20...(34) * HB3 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2662=20...(34) HB2 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2662=20...(34) HB3 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.3-4.2 3.7=70, 3.0/2662=20...(34) HB2 LYS 63 - HD3 ARG 57 far 0 94 0 - 8.0-13.8 HB2 LYS 63 - HD2 ARG 57 far 0 95 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (1.68, 3.21, 43.01 ppm; 2.68 A): 4 out of 8 assignments used, quality = 1.00: * HG2 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2690=15...(26) HG3 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.3-3.0 3.0=73, 1.8/2683=15...(26) HG2 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.2-3.0 3.0=73, 2683/1.8=15...(26) HG3 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2683=15...(26) HD3 LYS 63 - HD3 ARG 57 far 0 100 0 - 4.8-11.3 HD3 LYS 63 - HD2 ARG 57 far 0 100 0 - 4.9-11.6 HB3 LYS 61 - HD2 ARG 57 far 0 73 0 - 9.9-13.6 HB3 LYS 61 - HD3 ARG 57 far 0 73 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (1.68, 3.21, 43.01 ppm; 2.68 A): 4 out of 8 assignments used, quality = 1.00: * HG3 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.3-3.0 3.0=73, 1.8/2683=15...(26) HG2 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2690=15...(26) HG3 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 2690/1.8=15...(26) HG2 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.2-3.0 3.0=73, 1.8/2690=15...(26) HD3 LYS 63 - HD3 ARG 57 far 0 100 0 - 4.8-11.3 HD3 LYS 63 - HD2 ARG 57 far 0 100 0 - 4.9-11.6 HB3 LYS 61 - HD2 ARG 57 far 0 78 0 - 9.9-13.6 HB3 LYS 61 - HD3 ARG 57 far 0 78 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (3.21, 3.21, 43.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 Peak 2698 from cnoeabs.peaks (3.21, 3.21, 43.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 Reference assignment not found: HD3 ARG 57 - HD2 ARG 57 Peak 2699 from cnoeabs.peaks (4.02, 3.21, 43.01 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.1-5.2 2663=50, 2662/1.8=40...(22) HA ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-5.1 2663=50, 2663/1.8=40...(22) Violated in 5 structures by 0.03 A. Peak 2700 from cnoeabs.peaks (1.89, 3.21, 43.01 ppm; 3.26 A): 4 out of 6 assignments used, quality = 1.00: * HB2 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2663=20...(34) HB3 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.3-4.2 3.7=70, 3.0/2663=20...(34) HB2 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.1-3.8 3.7=70, 3.0/2663=20...(34) HB3 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2663=20...(34) HB2 LYS 63 - HD3 ARG 57 far 0 95 0 - 8.0-13.8 HB2 LYS 63 - HD2 ARG 57 far 0 94 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (1.89, 3.21, 43.01 ppm; 3.26 A): 4 out of 6 assignments used, quality = 1.00: HB2 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2663=20...(34) * HB3 ARG 57 + HD3 ARG 57 OK 99 100 100 99 2.3-4.2 3.7=70, 3.0/2663=20...(34) HB2 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.1-3.8 3.7=70, 3.0/2663=20...(34) HB3 ARG 57 + HD2 ARG 57 OK 99 100 100 99 2.2-4.2 3.7=70, 3.0/2663=20...(34) HB2 LYS 63 - HD3 ARG 57 far 0 95 0 - 8.0-13.8 HB2 LYS 63 - HD2 ARG 57 far 0 94 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (1.68, 3.21, 43.01 ppm; 2.68 A): 4 out of 8 assignments used, quality = 1.00: * HG2 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.2-3.0 3.0=73, 1.8/2691=15...(26) HG3 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2684=15...(26) HG2 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 2684/1.8=15...(26) HG3 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.3-3.0 3.0=73, 1.8/2684=15...(26) HD3 LYS 63 - HD3 ARG 57 far 0 100 0 - 4.8-11.3 HD3 LYS 63 - HD2 ARG 57 far 0 100 0 - 4.9-11.6 HB3 LYS 61 - HD2 ARG 57 far 0 73 0 - 9.9-13.6 HB3 LYS 61 - HD3 ARG 57 far 0 73 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (1.68, 3.21, 43.01 ppm; 2.68 A): 4 out of 8 assignments used, quality = 1.00: * HG3 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2684=15...(26) HG2 ARG 57 + HD3 ARG 57 OK 94 100 100 94 2.2-3.0 3.0=73, 1.8/2691=15...(26) HG3 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.3-3.0 3.0=73, 2691/1.8=15...(26) HG2 ARG 57 + HD2 ARG 57 OK 94 100 100 94 2.5-3.0 3.0=73, 1.8/2691=15...(26) HD3 LYS 63 - HD3 ARG 57 far 0 100 0 - 4.8-11.3 HD3 LYS 63 - HD2 ARG 57 far 0 100 0 - 4.9-11.6 HB3 LYS 61 - HD2 ARG 57 far 0 78 0 - 9.9-13.6 HB3 LYS 61 - HD3 ARG 57 far 0 78 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (3.21, 3.21, 43.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 Reference assignment not found: HD2 ARG 57 - HD3 ARG 57 Peak 2705 from cnoeabs.peaks (3.21, 3.21, 43.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 Peak 2706 from cnoeabs.peaks (8.56, 4.26, 58.00 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HA GLU 58 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (4.26, 4.26, 58.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 58 + HA GLU 58 OK 100 100 - 100 HA LYS 45 + HA LYS 45 OK 49 49 - 100 Peak 2708 from cnoeabs.peaks (2.13, 4.26, 58.00 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 58 + HA GLU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 58 + HA GLU 58 OK 71 71 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (2.16, 4.26, 58.00 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 58 + HA GLU 58 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 GLU 58 + HA GLU 58 OK 71 71 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (2.24, 4.26, 58.00 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 58 + HA GLU 58 OK 100 100 100 100 2.9-3.8 2725=100, 1.8/2731=83...(19) Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (2.31, 4.26, 58.00 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 58 + HA GLU 58 OK 100 100 100 100 3.6-3.9 4.1=100 HG2 GLN 48 - HA LYS 45 far 0 33 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (8.56, 2.13, 30.13 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HB2 GLU 58 OK 100 100 100 100 2.7-3.6 4.0=79, 854/2716=61...(10) Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (4.26, 2.13, 30.13 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 58 + HB2 GLU 58 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 79 - HB2 GLN 36 far 0 34 0 - 7.8-8.1 HA LYS 63 - HB2 GLU 58 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.13, 2.13, 30.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 58 + HB2 GLU 58 OK 100 100 - 100 HB2 GLN 36 + HB2 GLN 36 OK 23 23 - 100 Peak 2715 from cnoeabs.peaks (2.16, 2.13, 30.13 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB2 GLU 58 + HB2 GLU 58 OK 71 71 - 100 Reference assignment not found: HB3 GLU 58 - HB2 GLU 58 Peak 2716 from cnoeabs.peaks (2.24, 2.13, 30.13 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 58 + HB2 GLU 58 OK 99 100 100 99 2.3-2.9 3.0=78, 1.8/2717=49...(14) Violated in 1 structures by 0.01 A. Peak 2717 from cnoeabs.peaks (2.31, 2.13, 30.13 ppm; 2.83 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 58 + HB2 GLU 58 OK 100 100 100 100 2.2-3.0 3.0=83, 1.8/2716=67...(15) HG3 GLN 36 + HB2 GLN 36 OK 30 31 100 97 2.5-3.0 3.0=85, 1879/3.0=36...(8) Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (8.56, 2.16, 30.13 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HB3 GLU 58 OK 100 100 100 100 2.7-3.8 4.0=86, 854/2722=63...(10) Violated in 1 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (4.26, 2.16, 30.13 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 58 + HB3 GLU 58 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (2.13, 2.16, 30.13 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB3 GLU 58 + HB3 GLU 58 OK 71 71 - 100 Reference assignment not found: HB2 GLU 58 - HB3 GLU 58 Peak 2721 from cnoeabs.peaks (2.16, 2.16, 30.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 58 + HB3 GLU 58 OK 100 100 - 100 Peak 2722 from cnoeabs.peaks (2.24, 2.16, 30.13 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 58 + HB3 GLU 58 OK 100 100 100 100 2.3-3.0 3.0=85, 1.8/2723=64...(15) Violated in 19 structures by 0.14 A. Peak 2723 from cnoeabs.peaks (2.31, 2.16, 30.13 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 58 + HB3 GLU 58 OK 100 100 100 100 2.3-2.9 3.0=92, 1.8/2722=69...(15) Violated in 1 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (8.56, 2.24, 36.21 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HG2 GLU 58 OK 100 100 100 100 1.9-2.6 854=100, 855/1.8=88...(8) Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (4.26, 2.24, 36.21 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 58 + HG2 GLU 58 OK 100 100 100 100 2.9-3.8 2710=77, 2731/1.8=73...(17) HA LYS 63 - HG3 GLU 23 far 9 60 15 - 4.5-7.7 HA3 GLY 64 - HG3 GLU 23 far 5 37 15 - 4.3-6.4 HA LYS 63 - HG2 GLU 58 far 0 99 0 - 8.3-10.1 Violated in 1 structures by 0.01 A. Peak 2726 from cnoeabs.peaks (2.13, 2.24, 36.21 ppm; 2.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 58 + HG2 GLU 58 OK 99 100 100 99 2.3-2.9 2716=83, 1.8/2722=56...(14) HB3 GLU 58 + HG2 GLU 58 OK 70 71 100 99 2.3-3.0 3.0=65, 1.8/2716=58...(15) HG3 GLU 65 - HG3 GLU 23 far 0 61 0 - 7.4-12.5 HB2 GLN 19 - HG3 GLU 23 far 0 46 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (2.16, 2.24, 36.21 ppm; 2.57 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 58 + HG2 GLU 58 OK 99 100 100 99 2.3-3.0 2722=74, 1.8/2716=57...(15) HB2 GLU 58 + HG2 GLU 58 OK 69 71 100 98 2.3-2.9 3.0=62, 1.8/2722=54...(14) HG3 GLU 65 - HG3 GLU 23 far 0 44 0 - 7.4-12.5 Violated in 0 structures by 0.00 A. Peak 2728 from cnoeabs.peaks (2.24, 2.24, 36.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 58 + HG2 GLU 58 OK 100 100 - 100 HG3 GLU 23 + HG3 GLU 23 OK 52 52 - 100 Peak 2729 from cnoeabs.peaks (2.31, 2.24, 36.21 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 58 + HG2 GLU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 23 + HG3 GLU 23 OK 41 41 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (8.56, 2.31, 36.21 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HG3 GLU 58 OK 100 100 100 100 2.2-3.6 855=100, 854/1.8=89...(9) Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (4.26, 2.31, 36.21 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 58 + HG3 GLU 58 OK 100 100 100 100 3.6-3.9 2725/1.8=74, 4.1=70...(16) HA LYS 63 - HG2 GLU 23 poor 9 44 20 - 3.2-8.7 HA3 GLY 64 - HG2 GLU 23 poor 5 26 20 - 3.9-7.4 HA LYS 63 - HG3 GLU 58 far 0 99 0 - 8.2-11.3 Violated in 19 structures by 0.14 A. Peak 2732 from cnoeabs.peaks (2.13, 2.31, 36.21 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 58 + HG3 GLU 58 OK 100 100 100 100 2.2-3.0 3.0=75, 2716/1.8=64...(15) HB3 GLU 58 + HG3 GLU 58 OK 70 71 100 99 2.3-2.9 3.0=75, 1.8/2717=48...(15) HG3 GLU 65 - HG2 GLU 23 far 0 45 0 - 6.5-13.4 HB2 GLN 19 - HG2 GLU 23 far 0 33 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (2.16, 2.31, 36.21 ppm; 2.70 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 58 + HG3 GLU 58 OK 100 100 100 100 2.3-2.9 2723=79, 2722/1.8=60...(15) HB2 GLU 58 + HG3 GLU 58 OK 70 71 100 99 2.2-3.0 3.0=72, 1.8/2723=58...(15) HG3 GLU 65 - HG2 GLU 23 far 0 32 0 - 6.5-13.4 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (2.24, 2.31, 36.21 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 58 + HG3 GLU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 23 + HG2 GLU 23 OK 37 37 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2735 from cnoeabs.peaks (2.31, 2.31, 36.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 58 + HG3 GLU 58 OK 100 100 - 100 HG2 GLU 23 + HG2 GLU 23 OK 30 30 - 100 Peak 2736 from cnoeabs.peaks (8.06, 4.43, 61.33 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HA THR 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (4.43, 4.43, 61.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 59 + HA THR 59 OK 100 100 - 100 Peak 2738 from cnoeabs.peaks (4.32, 4.43, 61.33 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 59 + HA THR 59 OK 100 100 100 100 2.3-2.4 3.0=100 HA LYS 61 - HA THR 59 far 0 60 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.22, 4.43, 61.33 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 59 + HA THR 59 OK 100 100 100 100 2.5-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 2740 from cnoeabs.peaks (8.06, 4.32, 70.98 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HB THR 59 OK 100 100 100 100 3.5-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (4.43, 4.32, 70.98 ppm; 2.95 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 59 + HB THR 59 OK 99 100 100 99 2.3-2.4 3.0=93, 2745/2.1=55...(7) Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (4.32, 4.32, 70.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 59 + HB THR 59 OK 100 100 - 100 Peak 2743 from cnoeabs.peaks (1.22, 4.32, 70.98 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 59 + HB THR 59 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (8.06, 1.22, 20.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + QG2 THR 59 OK 100 100 100 100 1.9-2.5 859=100, 3.0/2745=60...(12) Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (4.43, 1.22, 20.87 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 59 + QG2 THR 59 OK 100 100 100 100 2.5-3.1 3.2=97, 2741/2.1=68...(6) Violated in 0 structures by 0.00 A. Peak 2746 from cnoeabs.peaks (4.32, 1.22, 20.87 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 59 + QG2 THR 59 OK 100 100 100 100 2.1-2.1 2.1=100 HA LYS 61 - QG2 THR 59 far 3 60 5 - 4.4-6.3 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (1.22, 1.22, 20.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 59 + QG2 THR 59 OK 100 100 - 100 Peak 2748 from cnoeabs.peaks (8.43, 3.77, 45.70 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 60 + HA2 GLY 60 OK 100 100 100 100 2.3-2.6 3.0=100 H THR 67 - HA2 GLY 64 far 0 43 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (3.77, 3.77, 45.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 60 + HA2 GLY 60 OK 100 100 - 100 HA2 GLY 64 + HA2 GLY 64 OK 29 29 - 100 Peak 2750 from cnoeabs.peaks (4.18, 3.77, 45.70 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 60 + HA2 GLY 60 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 25 - HA2 GLY 64 far 0 22 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (8.43, 4.18, 45.70 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + HA3 GLY 60 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (3.77, 4.18, 45.70 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 60 + HA3 GLY 60 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (4.18, 4.18, 45.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 60 + HA3 GLY 60 OK 100 100 - 100 HA3 GLY 47 + HA3 GLY 47 OK 100 100 - 100 Peak 2754 from cnoeabs.peaks (7.76, 4.35, 55.60 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HA LYS 61 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 61 - HA LEU 62 far 0 64 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (4.35, 4.35, 55.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 58 58 - 100 Peak 2756 from cnoeabs.peaks (1.84, 4.35, 55.60 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 + HA LEU 62 OK 34 34 100 97 2.8-3.0 2.1/2873=60, 3.7=53...(14) HG LEU 62 - HA LYS 61 poor 14 65 40 55 4.1-4.7 2865/3.6=20, 3.0/2852=16...(6) HB2 LYS 61 - HA LEU 62 far 0 64 0 - 4.6-5.9 HB3 GLU 65 - HA LEU 62 far 0 54 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2757 from cnoeabs.peaks (1.66, 4.35, 55.60 ppm; 3.13 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HA LYS 61 OK 74 76 100 98 2.0-4.6 4.8=28, 3.0/2758=22...(53) HD2 LYS 61 + HA LYS 61 OK 59 76 80 98 2.1-5.3 4.8=28, 3.0/2758=22...(52) HD3 LYS 63 - HA LEU 62 poor 12 41 30 - 3.5-6.4 HB3 LYS 61 - HA LEU 62 far 0 64 0 - 4.7-6.1 HD3 LYS 61 - HA LEU 62 far 0 41 0 - 5.6-7.9 HD3 LYS 63 - HA LYS 61 far 0 76 0 - 5.6-9.9 HD2 LYS 61 - HA LEU 62 far 0 41 0 - 6.2-7.9 HG2 ARG 57 - HA LEU 62 far 0 39 0 - 8.6-11.7 HG3 GLN 19 - HA LEU 62 far 0 58 0 - 9.5-13.4 HG3 ARG 57 - HA LEU 62 far 0 43 0 - 9.6-11.4 HG2 ARG 57 - HA LYS 61 far 0 73 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2758 from cnoeabs.peaks (1.42, 4.35, 55.60 ppm; 3.01 A): 3 out of 8 assignments used, quality = 1.00: HG3 LYS 61 + HA LYS 61 OK 97 100 100 97 2.1-3.7 3.9=46, 1.8/2785=26...(37) * HG2 LYS 61 + HA LYS 61 OK 97 100 100 97 2.1-3.9 3.9=46, 1.8/2785=26...(37) HG3 LYS 63 + HA LEU 62 OK 30 56 85 63 3.6-5.4 4.9/282=21, 2795=18...(9) HG3 LYS 61 - HA LEU 62 poor 13 64 20 - 4.2-7.2 HG2 LYS 63 - HA LEU 62 poor 11 56 20 - 3.3-6.0 HG2 LYS 61 - HA LEU 62 far 3 64 5 - 4.5-7.2 HG3 LYS 63 - HA LYS 61 far 0 95 0 - 6.4-8.6 HG2 LYS 63 - HA LYS 61 far 0 95 0 - 6.5-8.7 Violated in 3 structures by 0.03 A. Peak 2759 from cnoeabs.peaks (1.42, 4.35, 55.60 ppm; 3.01 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 97 100 100 97 2.1-3.7 3.9=46, 1.8/2785=26...(37) HG2 LYS 61 + HA LYS 61 OK 97 100 100 97 2.1-3.9 3.9=46, 1.8/2785=26...(37) HG3 LYS 63 + HA LEU 62 OK 31 57 85 64 3.6-5.4 885/282=21, 2795=18...(9) HG3 LYS 61 - HA LEU 62 poor 13 64 20 - 4.2-7.2 HG2 LYS 63 - HA LEU 62 poor 11 57 20 - 3.3-6.0 HG2 LYS 61 - HA LEU 62 far 3 64 5 - 4.5-7.2 HG3 LYS 63 - HA LYS 61 far 0 96 0 - 6.4-8.6 HG2 LYS 63 - HA LYS 61 far 0 96 0 - 6.5-8.7 Violated in 3 structures by 0.03 A. Peak 2760 from cnoeabs.peaks (1.68, 4.35, 55.60 ppm; 3.21 A): 3 out of 11 assignments used, quality = 1.00: HD3 LYS 61 + HA LYS 61 OK 99 100 100 99 2.0-4.6 4.8=30, 3.0/2758=23...(55) * HD2 LYS 61 + HA LYS 61 OK 79 100 80 98 2.1-5.3 4.8=30, 3.0/2758=23...(53) HB3 LYS 61 + HA LYS 61 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 LYS 63 - HA LEU 62 poor 14 64 40 56 3.5-6.4 887/282=29, 2815=11...(9) HB3 LYS 61 - HA LEU 62 poor 8 41 20 - 4.7-6.1 HD3 LYS 61 - HA LEU 62 far 0 64 0 - 5.6-7.9 HD3 LYS 63 - HA LYS 61 far 0 100 0 - 5.6-9.9 HD2 LYS 61 - HA LEU 62 far 0 64 0 - 6.2-7.9 HG2 ARG 57 - HA LEU 62 far 0 64 0 - 8.6-11.7 HG3 ARG 57 - HA LEU 62 far 0 64 0 - 9.6-11.4 HG2 ARG 57 - HA LYS 61 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (1.68, 4.35, 55.60 ppm; 3.21 A): 3 out of 11 assignments used, quality = 1.00: * HD3 LYS 61 + HA LYS 61 OK 99 100 100 99 2.0-4.6 4.8=30, 3.0/2758=23...(55) HD2 LYS 61 + HA LYS 61 OK 79 100 80 98 2.1-5.3 4.8=30, 3.0/2758=23...(53) HB3 LYS 61 + HA LYS 61 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 LYS 63 - HA LEU 62 poor 14 64 40 56 3.5-6.4 887/282=29, 2815=11...(9) HB3 LYS 61 - HA LEU 62 poor 8 41 20 - 4.7-6.1 HD3 LYS 61 - HA LEU 62 far 0 64 0 - 5.6-7.9 HD3 LYS 63 - HA LYS 61 far 0 100 0 - 5.6-9.9 HD2 LYS 61 - HA LEU 62 far 0 64 0 - 6.2-7.9 HG2 ARG 57 - HA LEU 62 far 0 64 0 - 8.6-11.7 HG3 ARG 57 - HA LEU 62 far 0 64 0 - 9.6-11.4 HG2 ARG 57 - HA LYS 61 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (7.76, 1.84, 33.46 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2765 from cnoeabs.peaks (4.35, 1.84, 33.46 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 62 + HB2 LYS 61 OK 49 97 55 93 4.6-5.9 3.0/4246=48, ~4247=26...(20) HB THR 59 - HB2 LYS 61 poor 18 60 30 - 3.8-7.0 Violated in 0 structures by 0.00 A. Peak 2766 from cnoeabs.peaks (1.84, 1.84, 33.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 2767 from cnoeabs.peaks (1.66, 1.84, 33.46 ppm; 2.54 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 61 + HB2 LYS 61 OK 67 76 100 89 2.2-3.7 3.9=28, 2.9/2773=11...(54) HD3 LYS 61 + HB2 LYS 61 OK 67 76 100 88 2.0-3.7 3.9=28, 2.9/2773=11...(54) HD3 LYS 63 - HB2 LYS 61 far 0 76 0 - 4.6-9.6 HG2 ARG 57 - HB2 LYS 61 far 0 73 0 - 9.2-13.1 HG3 ARG 57 - HB2 LYS 61 far 0 78 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2768 from cnoeabs.peaks (1.42, 1.84, 33.46 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 63 - HB2 LYS 61 far 0 95 0 - 5.3-8.1 HG2 LYS 63 - HB2 LYS 61 far 0 95 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 2769 from cnoeabs.peaks (1.42, 1.84, 33.46 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 63 - HB2 LYS 61 far 0 96 0 - 5.3-8.1 HG2 LYS 63 - HB2 LYS 61 far 0 96 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (1.68, 1.84, 33.46 ppm; 2.64 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HB2 LYS 61 OK 92 100 100 92 2.2-3.7 3.9=32, 2.9/2773=12...(57) HD3 LYS 61 + HB2 LYS 61 OK 92 100 100 92 2.0-3.7 3.9=32, 2.9/2773=12...(57) HB3 LYS 61 + HB2 LYS 61 OK 76 76 100 100 1.8-1.8 1.8=100 HD3 LYS 63 - HB2 LYS 61 far 0 100 0 - 4.6-9.6 HG2 ARG 57 - HB2 LYS 61 far 0 100 0 - 9.2-13.1 HG3 ARG 57 - HB2 LYS 61 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2771 from cnoeabs.peaks (1.68, 1.84, 33.46 ppm; 2.64 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 61 + HB2 LYS 61 OK 92 100 100 92 2.2-3.7 3.9=32, 2.9/2773=12...(57) * HD3 LYS 61 + HB2 LYS 61 OK 92 100 100 92 2.0-3.7 3.9=32, 2.9/2773=12...(57) HB3 LYS 61 + HB2 LYS 61 OK 76 76 100 100 1.8-1.8 1.8=100 HD3 LYS 63 - HB2 LYS 61 far 0 100 0 - 4.6-9.6 HG2 ARG 57 - HB2 LYS 61 far 0 100 0 - 9.2-13.1 HG3 ARG 57 - HB2 LYS 61 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (3.03, 1.84, 33.46 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 3.1-4.7 5.0=76, 2782/1.8=49...(65) HE3 LYS 61 + HB2 LYS 61 OK 60 60 100 100 2.5-5.5 5.0=76, ~2782=37...(48) Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (3.00, 1.84, 33.46 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-5.5 5.0=69, 2783/1.8=48...(48) HE2 LYS 61 + HB2 LYS 61 OK 60 60 100 100 3.1-4.7 5.0=69, ~2783=35...(65) HE2 LYS 63 - HB2 LYS 61 far 7 71 10 - 5.1-10.4 HE3 LYS 63 - HB2 LYS 61 far 0 73 0 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (7.76, 1.66, 33.46 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (4.35, 1.66, 33.46 ppm; 3.58 A): 3 out of 3 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 59 + HB3 LYS 61 OK 30 60 65 78 3.4-6.0 5912=22, 2.1/5920=21...(9) HA LEU 62 + HB3 LYS 61 OK 27 97 30 95 4.7-6.1 3.0/4247=46, ~4246=32...(18) Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (1.84, 1.66, 33.46 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB3 LYS 61 far 0 65 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (1.66, 1.66, 33.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 Peak 2778 from cnoeabs.peaks (1.42, 1.66, 33.46 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 63 - HB3 LYS 61 far 0 95 0 - 5.8-8.3 HG2 LYS 63 - HB3 LYS 61 far 0 95 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (1.42, 1.66, 33.46 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 63 - HB3 LYS 61 far 0 96 0 - 5.8-8.3 HG2 LYS 63 - HB3 LYS 61 far 0 96 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (1.68, 1.66, 33.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: HB3 LYS 61 + HB3 LYS 61 OK 76 76 - 100 Reference assignment not found: HD2 LYS 61 - HB3 LYS 61 Peak 2781 from cnoeabs.peaks (1.68, 1.66, 33.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: HB3 LYS 61 + HB3 LYS 61 OK 76 76 - 100 Reference assignment not found: HD3 LYS 61 - HB3 LYS 61 Peak 2782 from cnoeabs.peaks (3.03, 1.66, 33.46 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.5-5.4 5.0=75, 2772/1.8=49...(76) HE3 LYS 61 + HB3 LYS 61 OK 60 60 100 100 2.2-4.8 5.0=75, ~2772=36...(65) Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (3.00, 1.66, 33.46 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-4.8 5.0=72, 2773/1.8=50...(65) HE2 LYS 61 + HB3 LYS 61 OK 60 60 100 100 2.5-5.4 5.0=72, ~2773=37...(76) HE2 LYS 63 - HB3 LYS 61 far 4 71 5 - 5.7-10.6 HE3 LYS 63 - HB3 LYS 61 far 0 73 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (7.76, 1.42, 24.91 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-4.1 865/3.0=51, 866/3.0=50...(23) H LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.7-4.3 865/3.0=51, 866/3.0=50...(23) H LYS 61 - HG3 LYS 63 far 0 85 0 - 5.7-8.4 H LYS 61 - HG2 LYS 63 far 0 85 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (4.35, 1.42, 24.91 ppm; 2.96 A): 3 out of 14 assignments used, quality = 1.00: HA LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.1-3.7 3.9=44, 2758/1.8=29...(37) * HA LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.1-3.9 3.9=44, 2758/1.8=29...(37) HA LEU 62 + HG3 LYS 63 OK 45 78 85 67 3.6-5.4 282/4.9=20, 5861/5869=15...(9) HA LEU 62 - HG3 LYS 61 poor 19 97 20 - 4.2-7.2 HB THR 59 - HG2 LYS 61 poor 16 60 40 66 3.0-5.8 5911=19, 2.1/5921=13...(10) HA LEU 62 - HG2 LYS 63 poor 16 78 20 - 3.3-6.0 HB THR 59 - HG3 LYS 61 poor 15 60 25 - 3.3-6.8 HA LEU 62 - HG2 LYS 61 far 0 97 0 - 4.5-7.2 HA THR 42 - HG2 LYS 41 far 0 30 0 - 5.5-6.4 HA LYS 61 - HG3 LYS 63 far 0 85 0 - 6.4-8.6 HA LYS 61 - HG2 LYS 63 far 0 85 0 - 6.5-8.7 HB THR 59 - HG3 LYS 63 far 0 45 0 - 8.2-11.5 HA THR 42 - HG3 LYS 45 far 0 41 0 - 8.9-11.9 HB THR 59 - HG2 LYS 63 far 0 45 0 - 9.2-10.7 Violated in 4 structures by 0.04 A. Peak 2786 from cnoeabs.peaks (1.84, 1.42, 24.91 ppm; 3.05 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 44 - HG3 LYS 45 far 5 47 10 - 4.4-7.5 HB2 LYS 44 - HG3 LYS 45 far 3 53 5 - 4.3-8.1 HG LEU 62 - HG3 LYS 61 far 0 65 0 - 5.1-7.6 HB2 LYS 61 - HG3 LYS 63 far 0 85 0 - 5.3-8.1 HB2 LYS 61 - HG2 LYS 63 far 0 85 0 - 5.7-8.4 HB3 GLU 65 - HG3 LYS 63 far 0 74 0 - 5.9-8.1 HG LEU 62 - HG2 LYS 61 far 0 65 0 - 5.9-7.8 HB3 GLU 65 - HG2 LYS 63 far 0 74 0 - 6.1-7.7 HG LEU 62 - HG2 LYS 63 far 0 49 0 - 6.1-8.7 HG LEU 62 - HG3 LYS 63 far 0 49 0 - 6.2-8.2 HB ILE 39 - HG2 LYS 41 far 0 48 0 - 7.8-8.8 HB2 LYS 44 - HG2 LYS 41 far 0 40 0 - 9.0-11.4 HB3 LYS 44 - HG2 LYS 41 far 0 35 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (1.66, 1.42, 24.91 ppm; 2.49 A): 8 out of 31 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 90 100 100 90 2.2-3.0 3.0=59, 3.0/2758=14...(32) HB3 LYS 61 + HG3 LYS 61 OK 90 100 100 90 2.2-3.0 3.0=59, 3.0/2758=14...(31) HD3 LYS 61 + HG2 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD2 LYS 61 + HG2 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD3 LYS 61 + HG3 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD2 LYS 61 + HG3 LYS 61 OK 72 76 100 95 2.2-3.0 3.0=59, 2767/3.0=11...(59) HD3 LYS 63 + HG3 LYS 63 OK 56 58 100 97 2.2-3.0 3.0=60, 1.8/2940=24...(49) HD3 LYS 63 + HG2 LYS 63 OK 56 58 100 97 2.2-3.0 3.0=60, 1.8/2940=24...(49) HD2 LYS 44 - HG3 LYS 45 far 3 51 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 49 0 - 4.1-10.4 HB2 MET 50 - HG2 LYS 41 far 0 57 0 - 4.3-4.7 HD2 LYS 61 - HG3 LYS 63 far 0 58 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 85 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 85 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 76 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 58 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 76 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 58 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 56 0 - 6.6-10.4 HG3 GLN 19 - HG2 LYS 63 far 0 78 0 - 6.8-11.7 HG2 ARG 57 - HG2 LYS 63 far 0 56 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 58 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 60 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 60 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 37 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 38 0 - 7.8-11.8 HG3 GLN 19 - HG3 LYS 63 far 0 78 0 - 7.8-11.7 HB ILE 40 - HG2 LYS 41 far 0 37 0 - 7.8-8.0 HG12 ILE 40 - HG2 LYS 41 far 0 46 0 - 8.4-9.2 HG2 ARG 57 - HG2 LYS 61 far 0 73 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 78 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.42, 1.42, 24.91 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 63 + HG2 LYS 63 OK 76 76 - 100 HG3 LYS 63 + HG3 LYS 63 OK 76 76 - 100 HG3 LYS 45 + HG3 LYS 45 OK 60 60 - 100 HG2 LYS 41 + HG2 LYS 41 OK 38 38 - 100 Peak 2789 from cnoeabs.peaks (1.42, 1.42, 24.91 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 63 + HG2 LYS 63 OK 77 77 - 100 HG3 LYS 63 + HG3 LYS 63 OK 77 77 - 100 HG3 LYS 45 + HG3 LYS 45 OK 58 58 - 100 HG2 LYS 41 + HG2 LYS 41 OK 37 37 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 2790 from cnoeabs.peaks (1.68, 1.42, 24.91 ppm; 2.54 A): 10 out of 29 assignments used, quality = 1.00: HD3 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2771/3.0=13...(59) HD3 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) * HD2 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.2-3.0 3.0=63, 2771/3.0=13...(59) HD3 LYS 63 + HG2 LYS 63 OK 84 85 100 99 2.2-3.0 3.0=64, 2903/2.9=25...(52) HD3 LYS 63 + HG3 LYS 63 OK 84 85 100 99 2.2-3.0 3.0=64, 2903/2.9=25...(51) HB3 LYS 61 + HG2 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(32) HB3 LYS 61 + HG3 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(31) HD3 LYS 45 + HG3 LYS 45 OK 53 56 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(34) HD2 LYS 45 + HG3 LYS 45 OK 50 53 100 96 2.3-3.0 2.9=66, 2301/1.8=21...(38) HD2 LYS 44 - HG3 LYS 45 far 4 76 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 76 0 - 4.1-10.4 HD2 LYS 61 - HG3 LYS 63 far 0 85 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 58 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 58 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 100 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 85 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 100 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 85 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 85 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 85 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 85 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 85 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 85 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 60 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 60 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 60 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 100 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (1.68, 1.42, 24.91 ppm; 2.54 A): 10 out of 29 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2771/3.0=13...(59) HD3 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.2-3.0 3.0=63, 2771/3.0=13...(59) HD3 LYS 63 + HG2 LYS 63 OK 84 85 100 99 2.2-3.0 3.0=64, 2903/2.9=25...(52) HD3 LYS 63 + HG3 LYS 63 OK 84 85 100 99 2.2-3.0 3.0=64, 2903/2.9=25...(51) HB3 LYS 61 + HG2 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(32) HB3 LYS 61 + HG3 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(31) HD3 LYS 45 + HG3 LYS 45 OK 53 56 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(34) HD2 LYS 45 + HG3 LYS 45 OK 50 53 100 96 2.3-3.0 2.9=66, 2301/1.8=21...(38) HD2 LYS 44 - HG3 LYS 45 far 4 76 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 76 0 - 4.1-10.4 HD2 LYS 61 - HG3 LYS 63 far 0 85 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 58 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 58 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 100 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 85 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 100 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 85 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 85 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 85 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 85 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 85 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 85 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 60 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 60 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 60 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 100 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (3.03, 1.42, 24.91 ppm; 3.28 A): 5 out of 15 assignments used, quality = 1.00: * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.9=59, 2829/1.8=26...(93) HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.5-4.2 3.9=59, 2829/1.8=26...(93) HE3 LYS 61 + HG2 LYS 61 OK 59 60 100 99 2.1-3.7 3.9=59, 1.8/2829=26...(71) HE3 LYS 61 + HG3 LYS 61 OK 59 60 100 99 2.1-4.0 3.9=59, 1.8/2829=26...(71) HE2 LYS 41 + HG2 LYS 41 OK 46 46 100 100 2.1-3.9 3.8=66, 2121/1.8=52...(24) HE3 LYS 44 - HG3 LYS 45 far 3 66 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 65 0 - 5.1-11.1 HE3 LYS 61 - HG3 LYS 63 far 0 45 0 - 5.8-11.8 HE3 LYS 61 - HG2 LYS 63 far 0 45 0 - 6.7-11.6 HE2 LYS 44 - HG2 LYS 41 far 0 50 0 - 6.9-13.5 HE2 LYS 61 - HG3 LYS 63 far 0 85 0 - 6.9-12.6 HE2 LYS 61 - HG2 LYS 63 far 0 85 0 - 7.5-12.3 HE3 LYS 44 - HG2 LYS 41 far 0 51 0 - 7.5-14.1 HB2 SER 75 - HG2 LYS 41 far 0 59 0 - 9.7-12.4 HE2 LYS 41 - HG3 LYS 45 far 0 60 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (3.00, 1.42, 24.91 ppm; 3.12 A): 10 out of 22 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 99 100 100 99 2.1-3.7 3.9=51, 1.8/2829=23...(71) HE3 LYS 61 + HG3 LYS 61 OK 99 100 100 99 2.1-4.0 3.9=51, 1.8/2829=23...(71) HE2 LYS 45 + HG3 LYS 45 OK 71 72 100 98 2.1-3.9 3.5=70, 1.8/2332=17...(62) HE3 LYS 45 + HG3 LYS 45 OK 71 72 100 98 2.3-4.2 3.5=70, 1.8/2332=17...(62) HE2 LYS 61 + HG2 LYS 61 OK 59 60 100 99 2.0-4.2 3.9=51, 1.8/2322=14...(92) HE2 LYS 61 + HG3 LYS 61 OK 59 60 100 99 2.5-4.2 3.9=51, 1.8/2322=13...(92) HE3 LYS 63 + HG2 LYS 63 OK 55 56 100 100 2.0-4.0 3.5=72, 3.0/2940=25...(93) HE3 LYS 63 + HG3 LYS 63 OK 55 56 100 100 2.1-4.1 3.5=72, 3.0/2940=25...(93) HE2 LYS 63 + HG2 LYS 63 OK 53 53 100 100 2.2-4.2 3.5=72, 3.0/2940=25...(93) HE2 LYS 63 + HG3 LYS 63 OK 53 53 100 100 2.5-4.0 3.5=72, 3.0/2940=25...(93) HE3 LYS 44 - HG3 LYS 45 far 3 65 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 66 0 - 5.1-11.1 HE3 LYS 61 - HG3 LYS 63 far 0 85 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 73 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 73 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 85 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 71 0 - 6.8-12.3 HE2 LYS 44 - HG2 LYS 41 far 0 51 0 - 6.9-13.5 HE2 LYS 61 - HG3 LYS 63 far 0 45 0 - 6.9-12.6 HE2 LYS 63 - HG3 LYS 61 far 0 71 0 - 6.9-12.5 HE2 LYS 61 - HG2 LYS 63 far 0 45 0 - 7.5-12.3 HE3 LYS 44 - HG2 LYS 41 far 0 50 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (7.76, 1.42, 24.91 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-4.1 865/3.0=51, 866/3.0=50...(23) * H LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.7-4.3 865/3.0=51, 866/3.0=50...(23) H LYS 61 - HG3 LYS 63 far 0 87 0 - 5.7-8.4 H LYS 61 - HG2 LYS 63 far 0 87 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (4.35, 1.42, 24.91 ppm; 2.96 A): 3 out of 14 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.1-3.7 3.9=44, 2758/1.8=29...(37) HA LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.1-3.9 3.9=44, 2758/1.8=29...(37) HA LEU 62 + HG3 LYS 63 OK 46 80 85 67 3.6-5.4 282/885=21, 5861/5869=15...(9) HA LEU 62 - HG3 LYS 61 poor 19 97 20 - 4.2-7.2 HA LEU 62 - HG2 LYS 63 poor 16 80 20 - 3.3-6.0 HB THR 59 - HG2 LYS 61 poor 16 60 40 66 3.0-5.8 5911=19, 2.1/5921=13...(10) HB THR 59 - HG3 LYS 61 poor 15 60 25 - 3.3-6.8 HA LEU 62 - HG2 LYS 61 far 0 97 0 - 4.5-7.2 HA THR 42 - HG2 LYS 41 far 0 29 0 - 5.5-6.4 HA LYS 61 - HG3 LYS 63 far 0 87 0 - 6.4-8.6 HA LYS 61 - HG2 LYS 63 far 0 87 0 - 6.5-8.7 HB THR 59 - HG3 LYS 63 far 0 46 0 - 8.2-11.5 HA THR 42 - HG3 LYS 45 far 0 39 0 - 8.9-11.9 HB THR 59 - HG2 LYS 63 far 0 46 0 - 9.2-10.7 Violated in 4 structures by 0.04 A. Peak 2796 from cnoeabs.peaks (1.84, 1.42, 24.91 ppm; 3.05 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 44 - HG3 LYS 45 far 4 45 10 - 4.4-7.5 HB2 LYS 44 - HG3 LYS 45 far 3 50 5 - 4.3-8.1 HG LEU 62 - HG3 LYS 61 far 0 65 0 - 5.1-7.6 HB2 LYS 61 - HG3 LYS 63 far 0 87 0 - 5.3-8.1 HB2 LYS 61 - HG2 LYS 63 far 0 87 0 - 5.7-8.4 HB3 GLU 65 - HG3 LYS 63 far 0 76 0 - 5.9-8.1 HG LEU 62 - HG2 LYS 61 far 0 65 0 - 5.9-7.8 HB3 GLU 65 - HG2 LYS 63 far 0 76 0 - 6.1-7.7 HG LEU 62 - HG2 LYS 63 far 0 50 0 - 6.1-8.7 HG LEU 62 - HG3 LYS 63 far 0 50 0 - 6.2-8.2 HB ILE 39 - HG2 LYS 41 far 0 46 0 - 7.8-8.8 HB2 LYS 44 - HG2 LYS 41 far 0 38 0 - 9.0-11.4 HB3 LYS 44 - HG2 LYS 41 far 0 33 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (1.66, 1.42, 24.91 ppm; 2.49 A): 8 out of 31 assignments used, quality = 1.00: HB3 LYS 61 + HG2 LYS 61 OK 90 100 100 90 2.2-3.0 3.0=59, 3.0/2758=14...(32) * HB3 LYS 61 + HG3 LYS 61 OK 90 100 100 90 2.2-3.0 3.0=59, 3.0/2758=14...(31) HD3 LYS 61 + HG3 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD2 LYS 61 + HG3 LYS 61 OK 72 76 100 95 2.2-3.0 3.0=59, 2767/3.0=11...(59) HD3 LYS 61 + HG2 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD2 LYS 61 + HG2 LYS 61 OK 72 76 100 95 2.3-3.0 3.0=59, 2767/3.0=11...(59) HD3 LYS 63 + HG3 LYS 63 OK 58 59 100 97 2.2-3.0 3.0=60, 1.8/2940=24...(49) HD3 LYS 63 + HG2 LYS 63 OK 58 59 100 97 2.2-3.0 3.0=60, 1.8/2940=24...(49) HD2 LYS 44 - HG3 LYS 45 far 2 48 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 47 0 - 4.1-10.4 HB2 MET 50 - HG2 LYS 41 far 0 54 0 - 4.3-4.7 HD2 LYS 61 - HG3 LYS 63 far 0 59 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 87 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 87 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 76 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 59 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 76 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 59 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 57 0 - 6.6-10.4 HG3 GLN 19 - HG2 LYS 63 far 0 80 0 - 6.8-11.7 HG2 ARG 57 - HG2 LYS 63 far 0 57 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 59 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 62 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 62 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 35 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 36 0 - 7.8-11.8 HG3 GLN 19 - HG3 LYS 63 far 0 80 0 - 7.8-11.7 HB ILE 40 - HG2 LYS 41 far 0 35 0 - 7.8-8.0 HG12 ILE 40 - HG2 LYS 41 far 0 43 0 - 8.4-9.2 HG2 ARG 57 - HG2 LYS 61 far 0 73 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 78 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (1.42, 1.42, 24.91 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG2 LYS 63 + HG2 LYS 63 OK 78 78 - 100 HG3 LYS 63 + HG3 LYS 63 OK 78 78 - 100 HG3 LYS 45 + HG3 LYS 45 OK 57 57 - 100 HG2 LYS 41 + HG2 LYS 41 OK 36 36 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 2799 from cnoeabs.peaks (1.42, 1.42, 24.91 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG2 LYS 63 + HG2 LYS 63 OK 79 79 - 100 HG3 LYS 63 + HG3 LYS 63 OK 79 79 - 100 HG3 LYS 45 + HG3 LYS 45 OK 56 56 - 100 HG2 LYS 41 + HG2 LYS 41 OK 35 35 - 100 Peak 2800 from cnoeabs.peaks (1.68, 1.42, 24.91 ppm; 2.54 A): 10 out of 29 assignments used, quality = 1.00: HD3 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD3 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) * HD2 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.2-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD3 LYS 63 + HG2 LYS 63 OK 86 87 100 99 2.2-3.0 3.0=64, 1.8/2940=25...(52) HD3 LYS 63 + HG3 LYS 63 OK 86 87 100 99 2.2-3.0 3.0=64, 1.8/2940=25...(51) HB3 LYS 61 + HG2 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(32) HB3 LYS 61 + HG3 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(31) HD3 LYS 45 + HG3 LYS 45 OK 51 54 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(34) HD2 LYS 45 + HG3 LYS 45 OK 48 50 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(38) HD2 LYS 44 - HG3 LYS 45 far 4 74 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 74 0 - 4.1-10.4 HD2 LYS 61 - HG3 LYS 63 far 0 87 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 59 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 59 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 100 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 87 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 100 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 87 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 87 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 87 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 87 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 87 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 87 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 57 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 57 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 57 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 100 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (1.68, 1.42, 24.91 ppm; 2.54 A): 10 out of 29 assignments used, quality = 1.00: * HD3 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD3 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG3 LYS 61 OK 97 100 100 97 2.2-3.0 3.0=63, 2770/3.0=13...(59) HD2 LYS 61 + HG2 LYS 61 OK 97 100 100 97 2.3-3.0 3.0=63, 2770/3.0=13...(59) HD3 LYS 63 + HG2 LYS 63 OK 86 87 100 99 2.2-3.0 3.0=64, 1.8/2940=25...(52) HD3 LYS 63 + HG3 LYS 63 OK 86 87 100 99 2.2-3.0 3.0=64, 1.8/2940=25...(51) HB3 LYS 61 + HG2 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(32) HB3 LYS 61 + HG3 LYS 61 OK 69 76 100 91 2.2-3.0 3.0=63, 3.0/2758=14...(31) HD3 LYS 45 + HG3 LYS 45 OK 51 54 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(34) HD2 LYS 45 + HG3 LYS 45 OK 48 50 100 95 2.3-3.0 2.9=66, 2301/1.8=21...(38) HD2 LYS 44 - HG3 LYS 45 far 4 74 5 - 3.6-9.3 HD3 LYS 44 - HG3 LYS 45 far 0 74 0 - 4.1-10.4 HD2 LYS 61 - HG3 LYS 63 far 0 87 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 59 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 59 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 100 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 87 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 100 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 87 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 87 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 87 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 87 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 87 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 87 0 - 7.6-10.7 HD3 LYS 44 - HG2 LYS 41 far 0 57 0 - 7.6-11.3 HD2 LYS 44 - HG2 LYS 41 far 0 57 0 - 7.8-11.8 HB ILE 40 - HG2 LYS 41 far 0 57 0 - 7.8-8.0 HG2 ARG 57 - HG2 LYS 61 far 0 100 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (3.03, 1.42, 24.91 ppm; 3.28 A): 5 out of 15 assignments used, quality = 1.00: HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.9=59, 2829/1.8=26...(93) * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.5-4.2 3.9=59, 2829/1.8=26...(93) HE3 LYS 61 + HG3 LYS 61 OK 59 60 100 99 2.1-4.0 3.9=59, 1.8/2829=26...(71) HE3 LYS 61 + HG2 LYS 61 OK 59 60 100 99 2.1-3.7 3.9=59, 1.8/2829=26...(71) HE2 LYS 41 + HG2 LYS 41 OK 43 43 100 100 2.1-3.9 3.8=66, 2121/1.8=52...(24) HE3 LYS 44 - HG3 LYS 45 far 3 64 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 62 0 - 5.1-11.1 HE3 LYS 61 - HG3 LYS 63 far 0 46 0 - 5.8-11.8 HE3 LYS 61 - HG2 LYS 63 far 0 46 0 - 6.7-11.6 HE2 LYS 44 - HG2 LYS 41 far 0 47 0 - 6.9-13.5 HE2 LYS 61 - HG3 LYS 63 far 0 87 0 - 6.9-12.6 HE2 LYS 61 - HG2 LYS 63 far 0 87 0 - 7.5-12.3 HE3 LYS 44 - HG2 LYS 41 far 0 48 0 - 7.5-14.1 HB2 SER 75 - HG2 LYS 41 far 0 55 0 - 9.7-12.4 HE2 LYS 41 - HG3 LYS 45 far 0 57 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2803 from cnoeabs.peaks (3.00, 1.42, 24.91 ppm; 3.12 A): 10 out of 22 assignments used, quality = 1.00: HE3 LYS 61 + HG2 LYS 61 OK 99 100 100 99 2.1-3.7 3.9=51, 1.8/2829=23...(71) * HE3 LYS 61 + HG3 LYS 61 OK 99 100 100 99 2.1-4.0 3.9=51, 1.8/2829=23...(71) HE2 LYS 45 + HG3 LYS 45 OK 68 69 100 98 2.1-3.9 3.5=70, 1.8/2332=16...(62) HE3 LYS 45 + HG3 LYS 45 OK 68 69 100 98 2.3-4.2 3.5=70, 1.8/2332=16...(62) HE2 LYS 61 + HG3 LYS 61 OK 59 60 100 99 2.5-4.2 3.9=51, 1.8/2322=13...(92) HE2 LYS 61 + HG2 LYS 61 OK 59 60 100 99 2.0-4.2 3.9=51, 1.8/2322=13...(92) HE3 LYS 63 + HG2 LYS 63 OK 57 57 100 100 2.0-4.0 3.5=72, 3.0/2940=26...(93) HE3 LYS 63 + HG3 LYS 63 OK 57 57 100 100 2.1-4.1 3.5=72, 3.0/2940=26...(93) HE2 LYS 63 + HG2 LYS 63 OK 55 55 100 100 2.2-4.2 3.5=72, 3.0/2940=26...(93) HE2 LYS 63 + HG3 LYS 63 OK 55 55 100 100 2.5-4.0 3.5=72, 3.0/2940=26...(93) HE3 LYS 44 - HG3 LYS 45 far 3 62 5 - 3.4-10.7 HE2 LYS 44 - HG3 LYS 45 far 0 64 0 - 5.1-11.1 HE3 LYS 61 - HG3 LYS 63 far 0 87 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 73 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 73 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 87 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 71 0 - 6.8-12.3 HE2 LYS 44 - HG2 LYS 41 far 0 48 0 - 6.9-13.5 HE2 LYS 61 - HG3 LYS 63 far 0 46 0 - 6.9-12.6 HE2 LYS 63 - HG3 LYS 61 far 0 71 0 - 6.9-12.5 HE2 LYS 61 - HG2 LYS 63 far 0 46 0 - 7.5-12.3 HE3 LYS 44 - HG2 LYS 41 far 0 47 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (7.76, 1.68, 28.77 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: H LYS 61 + HD3 LYS 61 OK 100 100 100 100 1.9-5.6 865/3.9=75, 866/3.9=68...(23) * H LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.9-5.7 865/3.9=75, 866/3.9=68...(23) H LYS 61 - HD3 LYS 63 far 15 100 15 - 5.0-9.7 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (4.35, 1.68, 28.77 ppm; 4.00 A): 4 out of 18 assignments used, quality = 1.00: HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-4.6 4.8=59, 2758/3.0=33...(56) * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.3 4.8=59, 2760/1.8=34...(53) HA LEU 62 + HD3 LYS 63 OK 62 96 85 77 3.5-6.4 282/887=48, 2847/2913=16...(9) HB THR 59 + HD3 LYS 61 OK 24 60 45 88 2.4-8.0 ~5916=32, 5913/2.9=28...(11) HB THR 59 - HD2 LYS 61 poor 15 60 25 - 2.9-8.1 HA LEU 62 - HD3 LYS 61 far 0 97 0 - 5.6-7.9 HA LYS 61 - HD3 LYS 63 far 0 100 0 - 5.6-9.9 HA LEU 62 - HD2 LYS 61 far 0 97 0 - 6.2-7.9 HA TRP 82 - HD2 LYS 77 far 0 55 0 - 6.9-12.0 HA THR 42 - HD3 LYS 44 far 0 47 0 - 7.0-9.8 HA THR 42 - HD2 LYS 44 far 0 47 0 - 7.4-9.8 HB THR 59 - HD3 LYS 63 far 0 59 0 - 7.6-11.8 HA SER 11 - HD2 LYS 77 far 0 58 0 - 8.6-13.7 HA THR 42 - HD2 LYS 45 far 0 29 0 - 8.8-12.7 HA THR 42 - HD3 LYS 45 far 0 33 0 - 9.0-12.3 HA ALA 98 - HD2 LYS 94 far 0 79 0 - 9.3-11.6 HA TRP 82 - HD3 LYS 94 far 0 92 0 - 9.9-11.7 HA THR 42 - HG12 ILE 27 far 0 33 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (1.84, 1.68, 28.77 ppm; 3.24 A): 10 out of 29 assignments used, quality = 1.00: * HB2 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.2-3.7 3.9=58, 2771/1.8=30...(65) HB2 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.0-3.7 3.9=58, 2771/1.8=30...(65) HB2 LYS 94 + HD3 LYS 94 OK 84 84 100 100 2.3-3.8 3.4=83, 3858/2.9=51...(67) HB2 LYS 94 + HD2 LYS 94 OK 84 84 100 100 2.4-3.8 3.4=83, 3858/2.9=51...(67) HB2 LYS 44 + HD2 LYS 44 OK 60 60 100 100 2.1-4.0 3.8=63, 2.9/2198=30...(51) HB2 LYS 44 + HD3 LYS 44 OK 60 60 100 100 2.1-4.2 3.8=63, 2.9/2198=30...(51) HB3 LYS 44 + HD2 LYS 44 OK 54 54 100 100 2.0-4.2 3.8=63, 2.9/2198=30...(51) HB3 LYS 44 + HD3 LYS 44 OK 54 54 100 100 2.1-3.9 3.8=63, 2.9/2198=30...(51) HB ILE 27 + HG12 ILE 27 OK 33 33 100 100 2.3-2.6 2.8=100 HD3 LYS 77 + HD2 LYS 77 OK 29 29 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HD3 LYS 63 far 5 100 5 - 4.6-9.6 HB2 LYS 44 - HD2 LYS 45 far 4 38 10 - 3.8-8.4 HB2 PRO 74 - HD2 LYS 77 far 0 60 0 - 4.8-8.7 HB3 LYS 44 - HD3 LYS 45 far 0 38 0 - 5.3-9.3 HB3 GLU 65 - HD3 LYS 63 far 0 92 0 - 5.4-8.8 HB3 LYS 44 - HD2 LYS 45 far 0 34 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 43 0 - 5.5-9.6 HG LEU 62 - HD3 LYS 61 far 0 65 0 - 5.5-8.1 HG LEU 62 - HD2 LYS 61 far 0 65 0 - 5.6-8.5 HG LEU 62 - HD3 LYS 63 far 0 64 0 - 6.3-9.2 HB2 PRO 92 - HD3 LYS 94 far 0 55 0 - 7.1-8.5 HB ILE 16 - HD2 LYS 94 far 0 77 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 55 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 43 0 - 8.1-10.2 HG LEU 62 - HG12 ILE 27 far 0 35 0 - 8.2-9.1 HB ILE 37 - HD2 LYS 77 far 0 47 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 77 0 - 8.6-11.0 HB3 GLU 65 - HD2 LYS 94 far 0 88 0 - 9.1-11.4 HB3 GLU 65 - HD3 LYS 94 far 0 88 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (1.66, 1.68, 28.77 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 LYS 94 + HD2 LYS 94 OK 79 79 - 100 HD3 LYS 94 + HD3 LYS 94 OK 79 79 - 100 HD3 LYS 61 + HD3 LYS 61 OK 76 76 - 100 HD2 LYS 61 + HD2 LYS 61 OK 76 76 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HG12 ILE 27 + HG12 ILE 27 OK 64 64 - 100 HD2 LYS 44 + HD2 LYS 44 OK 58 58 - 100 HD3 LYS 44 + HD3 LYS 44 OK 56 56 - 100 Reference assignment not found: HB3 LYS 61 - HD2 LYS 61 Peak 2808 from cnoeabs.peaks (1.42, 1.68, 28.77 ppm; 2.65 A): 11 out of 24 assignments used, quality = 1.00: HG3 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(67) HG2 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.2-3.0 3.0=72, 3.0/2770=15...(67) * HG2 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 63 + HD3 LYS 63 OK 93 93 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG2 LYS 63 + HD3 LYS 63 OK 93 93 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG3 LYS 94 + HD2 LYS 94 OK 74 74 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 94 + HD3 LYS 94 OK 74 74 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 45 + HD3 LYS 45 OK 47 49 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) HG3 LYS 45 + HD2 LYS 45 OK 42 44 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) QB ALA 78 + HD2 LYS 77 OK 21 40 75 72 2.5-5.1 2.9/355=14, ~356=13...(17) HG3 LYS 45 - HD2 LYS 44 far 3 68 5 - 3.6-9.3 HG3 LYS 45 - HD3 LYS 44 far 3 68 5 - 4.1-10.4 HG3 LYS 63 - HD2 LYS 61 far 0 95 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 95 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 56 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 95 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 95 0 - 7.5-10.6 HG2 LYS 41 - HD3 LYS 44 far 0 58 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 58 0 - 7.8-11.8 HD3 LYS 86 - HD3 LYS 94 far 0 97 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (1.42, 1.68, 28.77 ppm; 2.65 A): 11 out of 24 assignments used, quality = 1.00: HG3 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(67) HG2 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2770=15...(69) * HG3 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.2-3.0 3.0=72, 3.0/2771=15...(67) HG2 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 63 + HD3 LYS 63 OK 94 95 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG2 LYS 63 + HD3 LYS 63 OK 94 95 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG3 LYS 94 + HD2 LYS 94 OK 76 77 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 94 + HD3 LYS 94 OK 76 77 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 45 + HD3 LYS 45 OK 46 47 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) HG3 LYS 45 + HD2 LYS 45 OK 41 43 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) QB ALA 78 + HD2 LYS 77 OK 20 38 75 71 2.5-5.1 2.9/355=14, ~356=13...(17) HG3 LYS 45 - HD2 LYS 44 far 3 66 5 - 3.6-9.3 HG3 LYS 45 - HD3 LYS 44 far 3 66 5 - 4.1-10.4 HG3 LYS 63 - HD2 LYS 61 far 0 96 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 96 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 57 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 96 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 96 0 - 7.5-10.6 HG2 LYS 41 - HD3 LYS 44 far 0 56 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 56 0 - 7.8-11.8 HD3 LYS 86 - HD3 LYS 94 far 0 97 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (1.68, 1.68, 28.77 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD3 LYS 63 + HD3 LYS 63 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD2 LYS 44 + HD2 LYS 44 OK 85 85 - 100 HD3 LYS 44 + HD3 LYS 44 OK 85 85 - 100 HD3 LYS 45 + HD3 LYS 45 OK 46 46 - 100 HD2 LYS 77 + HD2 LYS 77 OK 41 41 - 100 HG12 ILE 27 + HG12 ILE 27 OK 41 41 - 100 HD2 LYS 45 + HD2 LYS 45 OK 38 38 - 100 Peak 2811 from cnoeabs.peaks (1.68, 1.68, 28.77 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD3 LYS 63 + HD3 LYS 63 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD2 LYS 44 + HD2 LYS 44 OK 85 85 - 100 HD3 LYS 44 + HD3 LYS 44 OK 85 85 - 100 HD3 LYS 45 + HD3 LYS 45 OK 46 46 - 100 HD2 LYS 77 + HD2 LYS 77 OK 41 41 - 100 HG12 ILE 27 + HG12 ILE 27 OK 41 41 - 100 HD2 LYS 45 + HD2 LYS 45 OK 38 38 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 2812 from cnoeabs.peaks (3.03, 1.68, 28.77 ppm; 2.69 A): 8 out of 17 assignments used, quality = 1.00: HE2 LYS 61 + HD3 LYS 61 OK 96 100 100 96 2.3-3.0 2.9=77, 2829/3.0=13...(63) * HE2 LYS 61 + HD2 LYS 61 OK 96 100 100 96 2.2-3.0 2.9=77, 2829/3.0=13...(63) HE3 LYS 44 + HD2 LYS 44 OK 73 75 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE3 LYS 44 + HD3 LYS 44 OK 73 75 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE2 LYS 44 + HD2 LYS 44 OK 71 73 100 97 2.4-3.0 3.0=75, 2241/3.0=15...(46) HE2 LYS 44 + HD3 LYS 44 OK 71 73 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE3 LYS 61 + HD3 LYS 61 OK 57 60 100 95 2.3-3.0 2.9=77, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 57 60 100 95 2.5-3.0 2.9=77, 1.8/2830=9...(45) HE3 LYS 44 - HD3 LYS 45 far 3 54 5 - 4.0-12.5 HE3 LYS 44 - HD2 LYS 45 far 0 49 0 - 4.8-11.9 HE2 LYS 44 - HD3 LYS 45 far 0 53 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 59 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 48 0 - 6.4-12.1 HE2 LYS 41 - HD3 LYS 44 far 0 68 0 - 6.8-13.5 HB2 SER 75 - HD2 LYS 77 far 0 58 0 - 6.9-9.8 HE2 LYS 41 - HD2 LYS 44 far 0 68 0 - 7.0-13.7 HE2 LYS 61 - HD3 LYS 63 far 0 100 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (3.00, 1.68, 28.77 ppm; 2.54 A): 18 out of 32 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 91 100 100 91 2.5-3.0 2.9=65, 2773/3.9=9...(36) HE3 LYS 61 + HD3 LYS 61 OK 91 100 100 91 2.3-3.0 2.9=65, 2773/3.9=9...(35) HE2 LYS 44 + HD2 LYS 44 OK 71 75 100 94 2.4-3.0 3.0=63, 2232/3.0=13...(45) HE2 LYS 44 + HD3 LYS 44 OK 70 75 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE3 LYS 44 + HD2 LYS 44 OK 69 73 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE3 LYS 44 + HD3 LYS 44 OK 69 73 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE2 LYS 94 + HD3 LYS 94 OK 65 70 100 94 2.3-3.0 3.0=63, 3.7/3880=13...(53) HE2 LYS 94 + HD2 LYS 94 OK 65 70 100 94 2.4-3.0 3.0=63, 3.7/3880=13...(53) HE3 LYS 63 + HD3 LYS 63 OK 65 72 100 90 2.2-3.0 3.0=64, 4.8/2903=13...(32) HE2 LYS 63 + HD3 LYS 63 OK 63 70 100 90 2.3-3.0 3.0=64, 4.8/2903=13...(32) HE3 LYS 94 + HD2 LYS 94 OK 56 60 100 94 2.2-3.0 3.0=63, 3.7/3880=13...(56) HE3 LYS 94 + HD3 LYS 94 OK 56 60 100 94 2.4-3.0 3.0=63, 3.7/3880=13...(56) HE2 LYS 61 + HD3 LYS 61 OK 55 60 100 91 2.3-3.0 2.9=65, 2829/3.0=6...(51) HE2 LYS 61 + HD2 LYS 61 OK 55 60 100 91 2.2-3.0 2.9=65, 2829/3.0=6...(51) HE2 LYS 45 + HD3 LYS 45 OK 53 60 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE3 LYS 45 + HD3 LYS 45 OK 53 60 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE2 LYS 45 + HD2 LYS 45 OK 48 54 100 90 2.4-3.0 3.0=62, 3.5/2284=12...(41) HE3 LYS 45 + HD2 LYS 45 OK 48 54 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE2 LYS 45 - HD3 LYS 44 far 4 81 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 3 53 5 - 4.0-12.5 HE2 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 48 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 81 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 54 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 49 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 71 0 - 6.8-13.3 HE2 LYS 61 - HD3 LYS 63 far 0 59 0 - 7.1-14.1 HE3 LYS 63 - HD2 LYS 61 far 0 73 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 71 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 73 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (7.76, 1.68, 28.77 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 61 + HD3 LYS 61 OK 100 100 100 100 1.9-5.6 865/3.9=75, 866/3.9=68...(23) H LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.9-5.7 865/3.9=75, 866/3.9=68...(23) H LYS 61 - HD3 LYS 63 far 15 100 15 - 5.0-9.7 Violated in 0 structures by 0.00 A. Peak 2815 from cnoeabs.peaks (4.35, 1.68, 28.77 ppm; 4.00 A): 4 out of 18 assignments used, quality = 1.00: * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.0-4.6 4.8=59, 2758/3.0=33...(56) HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.3 4.8=59, 2760/1.8=34...(53) HA LEU 62 + HD3 LYS 63 OK 62 96 85 77 3.5-6.4 282/887=48, 2847/2913=16...(9) HB THR 59 + HD3 LYS 61 OK 24 60 45 88 2.4-8.0 ~5916=32, 5913/2.9=28...(11) HB THR 59 - HD2 LYS 61 poor 15 60 25 - 2.9-8.1 HA LEU 62 - HD3 LYS 61 far 0 97 0 - 5.6-7.9 HA LYS 61 - HD3 LYS 63 far 0 100 0 - 5.6-9.9 HA LEU 62 - HD2 LYS 61 far 0 97 0 - 6.2-7.9 HA TRP 82 - HD2 LYS 77 far 0 55 0 - 6.9-12.0 HA THR 42 - HD3 LYS 44 far 0 47 0 - 7.0-9.8 HA THR 42 - HD2 LYS 44 far 0 47 0 - 7.4-9.8 HB THR 59 - HD3 LYS 63 far 0 59 0 - 7.6-11.8 HA SER 11 - HD2 LYS 77 far 0 58 0 - 8.6-13.7 HA THR 42 - HD2 LYS 45 far 0 29 0 - 8.8-12.7 HA THR 42 - HD3 LYS 45 far 0 33 0 - 9.0-12.3 HA ALA 98 - HD2 LYS 94 far 0 79 0 - 9.3-11.6 HA TRP 82 - HD3 LYS 94 far 0 92 0 - 9.9-11.7 HA THR 42 - HG12 ILE 27 far 0 33 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2816 from cnoeabs.peaks (1.84, 1.68, 28.77 ppm; 3.24 A): 10 out of 29 assignments used, quality = 1.00: HB2 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.2-3.7 3.9=58, 2771/1.8=30...(65) * HB2 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.0-3.7 3.9=58, 2771/1.8=30...(65) HB2 LYS 94 + HD3 LYS 94 OK 84 84 100 100 2.3-3.8 3.4=83, 3858/2.9=51...(67) HB2 LYS 94 + HD2 LYS 94 OK 84 84 100 100 2.4-3.8 3.4=83, 3858/2.9=51...(67) HB2 LYS 44 + HD2 LYS 44 OK 60 60 100 100 2.1-4.0 3.8=63, 2.9/2198=30...(51) HB2 LYS 44 + HD3 LYS 44 OK 60 60 100 100 2.1-4.2 3.8=63, 2.9/2198=30...(51) HB3 LYS 44 + HD2 LYS 44 OK 54 54 100 100 2.0-4.2 3.8=63, 2.9/2198=30...(51) HB3 LYS 44 + HD3 LYS 44 OK 54 54 100 100 2.1-3.9 3.8=63, 2.9/2198=30...(51) HB ILE 27 + HG12 ILE 27 OK 33 33 100 100 2.3-2.6 2.8=100 HD3 LYS 77 + HD2 LYS 77 OK 29 29 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HD3 LYS 63 far 5 100 5 - 4.6-9.6 HB2 LYS 44 - HD2 LYS 45 far 4 38 10 - 3.8-8.4 HB2 PRO 74 - HD2 LYS 77 far 0 60 0 - 4.8-8.7 HB3 LYS 44 - HD3 LYS 45 far 0 38 0 - 5.3-9.3 HB3 GLU 65 - HD3 LYS 63 far 0 92 0 - 5.4-8.8 HB3 LYS 44 - HD2 LYS 45 far 0 34 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 43 0 - 5.5-9.6 HG LEU 62 - HD3 LYS 61 far 0 65 0 - 5.5-8.1 HG LEU 62 - HD2 LYS 61 far 0 65 0 - 5.6-8.5 HG LEU 62 - HD3 LYS 63 far 0 64 0 - 6.3-9.2 HB2 PRO 92 - HD3 LYS 94 far 0 55 0 - 7.1-8.5 HB ILE 16 - HD2 LYS 94 far 0 77 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 55 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 43 0 - 8.1-10.2 HG LEU 62 - HG12 ILE 27 far 0 35 0 - 8.2-9.1 HB ILE 37 - HD2 LYS 77 far 0 47 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 77 0 - 8.6-11.0 HB3 GLU 65 - HD2 LYS 94 far 0 88 0 - 9.1-11.4 HB3 GLU 65 - HD3 LYS 94 far 0 88 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (1.66, 1.68, 28.77 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 LYS 94 + HD2 LYS 94 OK 79 79 - 100 HD3 LYS 94 + HD3 LYS 94 OK 79 79 - 100 HD3 LYS 61 + HD3 LYS 61 OK 76 76 - 100 HD2 LYS 61 + HD2 LYS 61 OK 76 76 - 100 HD3 LYS 63 + HD3 LYS 63 OK 75 75 - 100 HG12 ILE 27 + HG12 ILE 27 OK 64 64 - 100 HD2 LYS 44 + HD2 LYS 44 OK 58 58 - 100 HD3 LYS 44 + HD3 LYS 44 OK 56 56 - 100 Reference assignment not found: HB3 LYS 61 - HD3 LYS 61 Peak 2818 from cnoeabs.peaks (1.42, 1.68, 28.77 ppm; 2.65 A): 11 out of 24 assignments used, quality = 1.00: HG3 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(67) * HG2 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.2-3.0 3.0=72, 3.0/2770=15...(67) HG2 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 63 + HD3 LYS 63 OK 93 93 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG2 LYS 63 + HD3 LYS 63 OK 93 93 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG3 LYS 94 + HD2 LYS 94 OK 74 74 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 94 + HD3 LYS 94 OK 74 74 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 45 + HD3 LYS 45 OK 47 49 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) HG3 LYS 45 + HD2 LYS 45 OK 42 44 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) QB ALA 78 + HD2 LYS 77 OK 21 40 75 72 2.5-5.1 2.9/355=14, ~356=13...(17) HG3 LYS 45 - HD2 LYS 44 far 3 68 5 - 3.6-9.3 HG3 LYS 45 - HD3 LYS 44 far 3 68 5 - 4.1-10.4 HG3 LYS 63 - HD2 LYS 61 far 0 95 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 95 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 56 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 95 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 95 0 - 7.5-10.6 HG2 LYS 41 - HD3 LYS 44 far 0 58 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 58 0 - 7.8-11.8 HD3 LYS 86 - HD3 LYS 94 far 0 97 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2819 from cnoeabs.peaks (1.42, 1.68, 28.77 ppm; 2.65 A): 11 out of 24 assignments used, quality = 1.00: * HG3 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(67) HG2 LYS 61 + HD3 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2770=15...(69) HG3 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.2-3.0 3.0=72, 3.0/2771=15...(67) HG2 LYS 61 + HD2 LYS 61 OK 98 100 100 98 2.3-3.0 3.0=72, 3.0/2771=15...(69) HG3 LYS 63 + HD3 LYS 63 OK 94 95 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG2 LYS 63 + HD3 LYS 63 OK 94 95 100 99 2.2-3.0 3.0=72, 2.9/2903=28...(61) HG3 LYS 94 + HD2 LYS 94 OK 76 77 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 94 + HD3 LYS 94 OK 76 77 100 99 2.2-3.0 2.9=75, 1.8/3880=30...(42) HG3 LYS 45 + HD3 LYS 45 OK 46 47 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) HG3 LYS 45 + HD2 LYS 45 OK 41 43 100 96 2.3-3.0 2.9=75, 1.8/2284=25...(33) QB ALA 78 + HD2 LYS 77 OK 20 38 75 71 2.5-5.1 2.9/355=14, ~356=13...(17) HG3 LYS 45 - HD2 LYS 44 far 3 66 5 - 3.6-9.3 HG3 LYS 45 - HD3 LYS 44 far 3 66 5 - 4.1-10.4 HG3 LYS 63 - HD2 LYS 61 far 0 96 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 96 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 57 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 96 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 96 0 - 7.5-10.6 HG2 LYS 41 - HD3 LYS 44 far 0 56 0 - 7.6-11.3 HG2 LYS 41 - HD2 LYS 44 far 0 56 0 - 7.8-11.8 HD3 LYS 86 - HD3 LYS 94 far 0 97 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (1.68, 1.68, 28.77 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD3 LYS 63 + HD3 LYS 63 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD2 LYS 44 + HD2 LYS 44 OK 85 85 - 100 HD3 LYS 44 + HD3 LYS 44 OK 85 85 - 100 HD3 LYS 45 + HD3 LYS 45 OK 46 46 - 100 HD2 LYS 77 + HD2 LYS 77 OK 41 41 - 100 HG12 ILE 27 + HG12 ILE 27 OK 41 41 - 100 HD2 LYS 45 + HD2 LYS 45 OK 38 38 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 2821 from cnoeabs.peaks (1.68, 1.68, 28.77 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD3 LYS 63 + HD3 LYS 63 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 96 96 - 100 HD3 LYS 94 + HD3 LYS 94 OK 96 96 - 100 HD2 LYS 44 + HD2 LYS 44 OK 85 85 - 100 HD3 LYS 44 + HD3 LYS 44 OK 85 85 - 100 HD3 LYS 45 + HD3 LYS 45 OK 46 46 - 100 HD2 LYS 77 + HD2 LYS 77 OK 41 41 - 100 HG12 ILE 27 + HG12 ILE 27 OK 41 41 - 100 HD2 LYS 45 + HD2 LYS 45 OK 38 38 - 100 Peak 2822 from cnoeabs.peaks (3.03, 1.68, 28.77 ppm; 2.69 A): 8 out of 17 assignments used, quality = 1.00: * HE2 LYS 61 + HD3 LYS 61 OK 96 100 100 96 2.3-3.0 2.9=77, 2829/3.0=13...(63) HE2 LYS 61 + HD2 LYS 61 OK 96 100 100 96 2.2-3.0 2.9=77, 2829/3.0=13...(63) HE3 LYS 44 + HD2 LYS 44 OK 73 75 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE3 LYS 44 + HD3 LYS 44 OK 73 75 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE2 LYS 44 + HD2 LYS 44 OK 71 73 100 97 2.4-3.0 3.0=75, 2241/3.0=15...(46) HE2 LYS 44 + HD3 LYS 44 OK 71 73 100 97 2.3-3.0 3.0=75, 2241/3.0=15...(46) HE3 LYS 61 + HD3 LYS 61 OK 57 60 100 95 2.3-3.0 2.9=77, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 57 60 100 95 2.5-3.0 2.9=77, 1.8/2830=9...(45) HE3 LYS 44 - HD3 LYS 45 far 3 54 5 - 4.0-12.5 HE3 LYS 44 - HD2 LYS 45 far 0 49 0 - 4.8-11.9 HE2 LYS 44 - HD3 LYS 45 far 0 53 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 59 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 48 0 - 6.4-12.1 HE2 LYS 41 - HD3 LYS 44 far 0 68 0 - 6.8-13.5 HB2 SER 75 - HD2 LYS 77 far 0 58 0 - 6.9-9.8 HE2 LYS 41 - HD2 LYS 44 far 0 68 0 - 7.0-13.7 HE2 LYS 61 - HD3 LYS 63 far 0 100 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 2823 from cnoeabs.peaks (3.00, 1.68, 28.77 ppm; 2.54 A): 18 out of 32 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 91 100 100 91 2.5-3.0 2.9=65, 2773/3.9=9...(36) * HE3 LYS 61 + HD3 LYS 61 OK 91 100 100 91 2.3-3.0 2.9=65, 2773/3.9=9...(35) HE2 LYS 44 + HD2 LYS 44 OK 71 75 100 94 2.4-3.0 3.0=63, 2232/3.0=13...(45) HE2 LYS 44 + HD3 LYS 44 OK 70 75 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE3 LYS 44 + HD2 LYS 44 OK 69 73 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE3 LYS 44 + HD3 LYS 44 OK 69 73 100 94 2.3-3.0 3.0=63, 2232/3.0=13...(45) HE2 LYS 94 + HD3 LYS 94 OK 65 70 100 94 2.3-3.0 3.0=63, 3.7/3880=13...(53) HE2 LYS 94 + HD2 LYS 94 OK 65 70 100 94 2.4-3.0 3.0=63, 3.7/3880=13...(53) HE3 LYS 63 + HD3 LYS 63 OK 65 72 100 90 2.2-3.0 3.0=64, 4.8/2903=13...(32) HE2 LYS 63 + HD3 LYS 63 OK 63 70 100 90 2.3-3.0 3.0=64, 4.8/2903=13...(32) HE3 LYS 94 + HD2 LYS 94 OK 56 60 100 94 2.2-3.0 3.0=63, 3.7/3880=13...(56) HE3 LYS 94 + HD3 LYS 94 OK 56 60 100 94 2.4-3.0 3.0=63, 3.7/3880=13...(56) HE2 LYS 61 + HD3 LYS 61 OK 55 60 100 91 2.3-3.0 2.9=65, 2829/3.0=6...(51) HE2 LYS 61 + HD2 LYS 61 OK 55 60 100 91 2.2-3.0 2.9=65, 2829/3.0=6...(51) HE2 LYS 45 + HD3 LYS 45 OK 53 60 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE3 LYS 45 + HD3 LYS 45 OK 53 60 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE2 LYS 45 + HD2 LYS 45 OK 48 54 100 90 2.4-3.0 3.0=62, 3.5/2284=12...(41) HE3 LYS 45 + HD2 LYS 45 OK 48 54 100 90 2.3-3.0 3.0=62, 3.5/2284=12...(41) HE2 LYS 45 - HD3 LYS 44 far 4 81 5 - 4.0-10.9 HE3 LYS 44 - HD3 LYS 45 far 3 53 5 - 4.0-12.5 HE2 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.3-10.6 HE3 LYS 44 - HD2 LYS 45 far 0 48 0 - 4.8-11.9 HE3 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 81 0 - 5.0-12.2 HE2 LYS 44 - HD3 LYS 45 far 0 54 0 - 5.3-12.1 HE3 LYS 61 - HD3 LYS 63 far 0 100 0 - 6.3-13.6 HE2 LYS 44 - HD2 LYS 45 far 0 49 0 - 6.4-12.1 HE2 LYS 63 - HD2 LYS 61 far 0 71 0 - 6.8-13.3 HE2 LYS 61 - HD3 LYS 63 far 0 59 0 - 7.1-14.1 HE3 LYS 63 - HD2 LYS 61 far 0 73 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 71 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 73 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2826 from cnoeabs.peaks (1.84, 3.03, 41.92 ppm; 4.09 A): 5 out of 12 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 3.1-4.7 5.0=54, 2773/1.8=42...(65) HB2 LYS 44 + HE3 LYS 44 OK 61 61 100 100 3.0-5.3 4.8=64, 2.9/2201=31...(51) HB2 LYS 44 + HE2 LYS 44 OK 59 59 100 100 2.2-5.4 4.8=64, 2.9/2201=31...(51) HB3 LYS 44 + HE3 LYS 44 OK 55 55 100 100 2.5-5.4 4.8=64, 2.9/2201=31...(51) HB3 LYS 44 + HE2 LYS 44 OK 53 53 100 100 2.5-5.4 4.8=64, 2.9/2201=31...(51) HG LEU 62 - HE2 LYS 61 poor 16 65 25 - 3.7-10.0 HB2 LYS 44 - HE2 LYS 41 far 0 37 0 - 6.5-13.3 HB ILE 39 - HE2 LYS 41 far 0 45 0 - 7.7-10.2 HB3 LYS 44 - HE2 LYS 41 far 0 32 0 - 8.1-13.6 HB ILE 37 - HE3 LYS 35 far 0 76 0 - 8.5-10.5 HB ILE 37 - HE2 LYS 35 far 0 76 0 - 8.6-10.3 HB ILE 39 - HE2 LYS 35 far 0 78 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (1.66, 3.03, 41.92 ppm; 2.68 A): 9 out of 23 assignments used, quality = 1.00: HD3 LYS 61 + HE2 LYS 61 OK 73 76 100 96 2.3-3.0 2.9=77, 3.0/2829=12...(62) HD2 LYS 61 + HE2 LYS 61 OK 73 76 100 96 2.2-3.0 2.9=77, 3.0/2829=12...(62) HD2 LYS 44 + HE3 LYS 44 OK 57 59 100 96 2.3-3.0 3.0=75, 3.0/2201=13...(42) HD2 LYS 44 + HE2 LYS 44 OK 55 57 100 96 2.4-3.0 3.0=75, 3.0/2201=13...(42) HD3 LYS 44 + HE3 LYS 44 OK 55 57 100 96 2.3-3.0 3.0=75, 3.0/2201=13...(42) HD3 LYS 44 + HE2 LYS 44 OK 53 55 100 96 2.3-3.0 3.0=75, 3.0/2201=13...(42) HD3 LYS 35 + HE3 LYS 35 OK 50 54 100 93 2.2-3.0 3.0=73, 3.0/1833=15...(17) HD3 LYS 35 + HE2 LYS 35 OK 50 54 100 93 2.2-2.9 3.0=73, 3.0/1833=15...(17) * HB3 LYS 61 + HE2 LYS 61 OK 32 100 35 93 2.5-5.4 5.0=15, 2783/1.8=13...(71) HB2 MET 50 - HE2 LYS 41 poor 13 53 65 37 3.0-6.2 5661/4.8=15, 5662/4.8=13...(4) HB ILE 40 - HE2 LYS 35 far 0 61 0 - 6.0-9.5 HG12 ILE 40 - HE2 LYS 35 far 0 74 0 - 6.4-9.4 HB ILE 40 - HE3 LYS 35 far 0 61 0 - 6.7-9.4 HD3 LYS 44 - HE2 LYS 41 far 0 34 0 - 6.8-13.5 HD2 LYS 44 - HE2 LYS 41 far 0 35 0 - 7.0-13.7 HB ILE 40 - HE2 LYS 41 far 0 34 0 - 7.1-9.6 HD3 LYS 63 - HE2 LYS 61 far 0 76 0 - 7.1-14.1 HG12 ILE 40 - HE3 LYS 35 far 0 74 0 - 7.1-8.9 HG12 ILE 40 - HE2 LYS 41 far 0 42 0 - 8.5-10.6 HB2 MET 50 - HE2 LYS 44 far 0 81 0 - 8.9-14.9 HB2 MET 50 - HE3 LYS 44 far 0 83 0 - 9.1-14.8 QB ALA 79 - HE3 LYS 35 far 0 86 0 - 9.5-11.0 QB ALA 79 - HE2 LYS 35 far 0 86 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (1.42, 3.03, 41.92 ppm; 3.65 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.2 3.9=82, 3.0/2782=26...(97) HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.5-4.2 3.9=82, 3.0/2782=26...(97) HG2 LYS 41 + HE2 LYS 41 OK 35 35 100 100 2.1-3.9 3.8=92, ~2131=49...(24) HG3 LYS 45 - HE3 LYS 44 far 7 69 10 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 3 67 5 - 5.1-11.1 HG2 LYS 41 - HE2 LYS 44 far 0 57 0 - 6.9-13.5 HG3 LYS 63 - HE2 LYS 61 far 0 95 0 - 6.9-12.6 HG13 ILE 51 - HE2 LYS 41 far 0 48 0 - 7.2-9.8 HG2 LYS 63 - HE2 LYS 61 far 0 95 0 - 7.5-12.3 HG2 LYS 41 - HE3 LYS 44 far 0 59 0 - 7.5-14.1 HG3 LYS 45 - HE2 LYS 41 far 0 42 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (1.42, 3.03, 41.92 ppm; 3.65 A): 3 out of 11 assignments used, quality = 1.00: HG2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.2 3.9=82, 3.0/2782=26...(97) * HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.5-4.2 3.9=82, 3.0/2782=26...(97) HG2 LYS 41 + HE2 LYS 41 OK 34 34 100 100 2.1-3.9 3.8=92, ~2131=49...(24) HG3 LYS 45 - HE3 LYS 44 far 7 67 10 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 3 65 5 - 5.1-11.1 HG2 LYS 41 - HE2 LYS 44 far 0 55 0 - 6.9-13.5 HG3 LYS 63 - HE2 LYS 61 far 0 96 0 - 6.9-12.6 HG13 ILE 51 - HE2 LYS 41 far 0 49 0 - 7.2-9.8 HG2 LYS 63 - HE2 LYS 61 far 0 96 0 - 7.5-12.3 HG2 LYS 41 - HE3 LYS 44 far 0 57 0 - 7.5-14.1 HG3 LYS 45 - HE2 LYS 41 far 0 41 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (1.68, 3.03, 41.92 ppm; 2.52 A): 9 out of 24 assignments used, quality = 1.00: HD3 LYS 61 + HE2 LYS 61 OK 92 100 100 92 2.3-3.0 2.9=63, 3.0/2829=11...(50) * HD2 LYS 61 + HE2 LYS 61 OK 92 100 100 92 2.2-3.0 2.9=63, 3.0/2829=11...(50) HD3 LYS 35 + HE3 LYS 35 OK 81 90 100 89 2.2-3.0 3.0=60, 1846/4.9=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 90 100 89 2.2-2.9 3.0=60, 1846/4.9=13...(18) HD2 LYS 44 + HE3 LYS 44 OK 80 86 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HD3 LYS 44 + HE3 LYS 44 OK 80 86 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HD2 LYS 44 + HE2 LYS 44 OK 78 84 100 93 2.4-3.0 3.0=62, 2198/3.9=12...(40) HD3 LYS 44 + HE2 LYS 44 OK 78 84 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HB3 LYS 61 + HE2 LYS 61 OK 20 76 30 88 2.5-5.4 5.0=13, 3.0/2829=11...(58) HD3 LYS 45 - HE3 LYS 44 far 3 65 5 - 4.0-12.5 HD2 LYS 45 - HE3 LYS 44 far 0 61 0 - 4.8-11.9 HD3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 91 0 - 6.0-9.5 HD2 LYS 45 - HE2 LYS 44 far 0 59 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 91 0 - 6.7-9.4 HD3 LYS 44 - HE2 LYS 41 far 0 56 0 - 6.8-13.5 HD2 LYS 44 - HE2 LYS 41 far 0 56 0 - 7.0-13.7 HB ILE 40 - HE2 LYS 41 far 0 56 0 - 7.1-9.6 HD3 LYS 63 - HE2 LYS 61 far 0 100 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 85 0 - 8.1-12.0 QB ALA 79 - HE3 LYS 35 far 0 82 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 85 0 - 9.6-11.6 QB ALA 79 - HE2 LYS 35 far 0 82 0 - 9.6-11.2 HG12 ILE 39 - HE2 LYS 41 far 0 50 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (1.68, 3.03, 41.92 ppm; 2.52 A): 9 out of 24 assignments used, quality = 1.00: * HD3 LYS 61 + HE2 LYS 61 OK 92 100 100 92 2.3-3.0 2.9=63, 3.0/2829=11...(50) HD2 LYS 61 + HE2 LYS 61 OK 92 100 100 92 2.2-3.0 2.9=63, 3.0/2829=11...(50) HD3 LYS 35 + HE3 LYS 35 OK 81 90 100 89 2.2-3.0 3.0=60, 1846/4.9=13...(18) HD3 LYS 35 + HE2 LYS 35 OK 81 90 100 89 2.2-2.9 3.0=60, 1846/4.9=13...(18) HD2 LYS 44 + HE3 LYS 44 OK 80 86 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HD3 LYS 44 + HE3 LYS 44 OK 80 86 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HD2 LYS 44 + HE2 LYS 44 OK 78 84 100 93 2.4-3.0 3.0=62, 2198/3.9=12...(40) HD3 LYS 44 + HE2 LYS 44 OK 78 84 100 93 2.3-3.0 3.0=62, 2198/3.9=12...(40) HB3 LYS 61 + HE2 LYS 61 OK 20 76 30 88 2.5-5.4 5.0=13, 3.0/2829=11...(58) HD3 LYS 45 - HE3 LYS 44 far 3 65 5 - 4.0-12.5 HD2 LYS 45 - HE3 LYS 44 far 0 61 0 - 4.8-11.9 HD3 LYS 45 - HE2 LYS 44 far 0 63 0 - 5.3-12.1 HB ILE 40 - HE2 LYS 35 far 0 91 0 - 6.0-9.5 HD2 LYS 45 - HE2 LYS 44 far 0 59 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 91 0 - 6.7-9.4 HD3 LYS 44 - HE2 LYS 41 far 0 56 0 - 6.8-13.5 HD2 LYS 44 - HE2 LYS 41 far 0 56 0 - 7.0-13.7 HB ILE 40 - HE2 LYS 41 far 0 56 0 - 7.1-9.6 HD3 LYS 63 - HE2 LYS 61 far 0 100 0 - 7.1-14.1 HG12 ILE 39 - HE2 LYS 35 far 0 85 0 - 8.1-12.0 QB ALA 79 - HE3 LYS 35 far 0 82 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 85 0 - 9.6-11.6 QB ALA 79 - HE2 LYS 35 far 0 82 0 - 9.6-11.2 HG12 ILE 39 - HE2 LYS 41 far 0 50 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2832 from cnoeabs.peaks (3.03, 3.03, 41.92 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE2 LYS 35 + HE2 LYS 35 OK 84 84 - 100 HE3 LYS 35 + HE3 LYS 35 OK 84 84 - 100 HE3 LYS 44 + HE3 LYS 44 OK 76 76 - 100 HE2 LYS 44 + HE2 LYS 44 OK 72 72 - 100 HE2 LYS 41 + HE2 LYS 41 OK 42 42 - 100 Peak 2833 from cnoeabs.peaks (3.00, 3.03, 41.92 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 35 + HE3 LYS 35 OK 76 76 - 100 HE2 LYS 35 + HE2 LYS 35 OK 76 76 - 100 HE3 LYS 44 + HE3 LYS 44 OK 74 74 - 100 HE2 LYS 44 + HE2 LYS 44 OK 74 74 - 100 HE2 LYS 61 + HE2 LYS 61 OK 60 60 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 2834 from cnoeabs.peaks (7.76, 3.00, 41.92 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 61 + HE3 LYS 61 OK 100 100 100 100 3.7-5.1 5924/5913=69, 865/5.0=67...(17) H LYS 61 - HE3 LYS 63 poor 10 50 20 - 6.4-9.4 H LYS 61 - HE2 LYS 63 far 5 47 10 - 5.5-10.3 Violated in 0 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (1.84, 3.00, 41.92 ppm; 3.66 A): 6 out of 23 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 94 100 95 99 2.5-5.5 5.0=39, 1.8/2783=32...(48) HB2 LYS 44 + HE2 LYS 44 OK 58 61 95 100 2.2-5.4 4.8=46, 2.9/2200=25...(51) HB2 LYS 44 + HE3 LYS 44 OK 56 59 95 100 3.0-5.3 4.8=46, 2.9/2200=25...(51) HB3 LYS 44 + HE2 LYS 44 OK 49 55 90 100 2.5-5.4 4.8=46, 2.9/2200=25...(51) HB3 LYS 44 + HE3 LYS 44 OK 47 53 90 100 2.5-5.4 4.8=46, 2.9/2200=25...(51) HB2 LYS 94 + HE2 LYS 94 OK 38 38 100 100 2.1-4.9 3858/3.7=50, 4.9=41...(68) HG LEU 62 - HE3 LYS 61 far 10 65 15 - 4.1-9.6 HB3 LYS 44 - HE3 LYS 45 far 3 65 5 - 5.1-9.6 HB2 LYS 61 - HE2 LYS 63 far 2 47 5 - 5.1-10.4 HB2 LYS 44 - HE2 LYS 45 far 0 72 0 - 5.2-8.9 HB2 LYS 44 - HE3 LYS 45 far 0 72 0 - 5.3-9.9 HB3 LYS 44 - HE2 LYS 45 far 0 65 0 - 5.8-9.3 HB3 GLU 65 - HE3 LYS 63 far 0 42 0 - 6.2-9.0 HB3 GLU 65 - HE2 LYS 63 far 0 40 0 - 6.2-10.1 HB2 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.5-10.3 HG LEU 62 - HE3 LYS 63 far 0 26 0 - 7.5-10.3 HB2 PRO 92 - HE2 LYS 94 far 0 22 0 - 7.6-10.7 HB ILE 16 - HE2 LYS 94 far 0 34 0 - 8.2-12.1 HG LEU 62 - HE2 LYS 63 far 0 25 0 - 8.3-10.8 HB ILE 37 - HE3 LYS 35 far 0 65 0 - 8.5-10.5 HB ILE 37 - HE2 LYS 35 far 0 65 0 - 8.6-10.3 HB ILE 39 - HE2 LYS 35 far 0 67 0 - 8.8-12.8 HB3 GLU 65 - HE2 LYS 94 far 0 40 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (1.66, 3.00, 41.92 ppm; 2.61 A): 13 out of 43 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 71 76 100 93 2.5-3.0 2.9=71, 3.9/2773=10...(43) HD3 LYS 61 + HE3 LYS 61 OK 70 76 100 93 2.3-3.0 2.9=71, 3.9/2773=10...(42) HD2 LYS 44 + HE2 LYS 44 OK 56 59 100 95 2.4-3.0 3.0=69, 3.0/2200=12...(42) HD2 LYS 44 + HE3 LYS 44 OK 54 57 100 95 2.3-3.0 3.0=69, 3.0/2200=12...(42) HD3 LYS 44 + HE2 LYS 44 OK 54 57 100 95 2.3-3.0 3.0=69, 3.0/2200=12...(42) HD3 LYS 44 + HE3 LYS 44 OK 52 55 100 95 2.3-3.0 3.0=69, 3.0/2200=12...(42) * HB3 LYS 61 + HE3 LYS 61 OK 45 100 50 90 2.2-4.8 5.0=14, 1.8/2773=13...(61) HD3 LYS 35 + HE3 LYS 35 OK 41 46 100 90 2.2-3.0 3.0=67, 3.0/1833=13...(17) HD3 LYS 35 + HE2 LYS 35 OK 41 46 100 90 2.2-2.9 3.0=67, 3.0/1833=13...(17) HD3 LYS 94 + HE2 LYS 94 OK 33 35 100 95 2.3-3.0 3.0=69, 3880/3.7=10...(57) HD2 LYS 94 + HE2 LYS 94 OK 33 35 100 95 2.4-3.0 3.0=69, 3881/3.7=10...(57) HD3 LYS 63 + HE3 LYS 63 OK 28 31 100 90 2.2-3.0 3.0=69, 2903/4.8=8...(34) HD3 LYS 63 + HE2 LYS 63 OK 27 29 100 90 2.3-3.0 3.0=69, 2903/4.8=8...(34) HD3 LYS 44 - HE2 LYS 45 far 3 67 5 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 69 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 30 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 69 0 - 4.9-11.7 HG3 GLN 19 - HE2 LYS 94 far 0 43 0 - 5.0-8.9 HD3 LYS 44 - HE3 LYS 45 far 0 67 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 33 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 28 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 47 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 31 0 - 5.9-9.6 HB ILE 40 - HE2 LYS 35 far 0 52 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 76 0 - 6.3-13.6 HG12 ILE 40 - HE2 LYS 35 far 0 63 0 - 6.4-9.4 HB ILE 40 - HE3 LYS 35 far 0 52 0 - 6.7-9.4 HD2 LYS 61 - HE2 LYS 63 far 0 29 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.9-10.4 HG12 ILE 40 - HE3 LYS 35 far 0 63 0 - 7.1-8.9 HD2 LYS 61 - HE3 LYS 63 far 0 31 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 29 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 31 0 - 8.5-12.4 HG3 GLN 19 - HE2 LYS 63 far 0 42 0 - 8.5-13.5 HB VAL 18 - HE2 LYS 94 far 0 32 0 - 8.6-11.8 HG3 GLN 19 - HE3 LYS 63 far 0 45 0 - 8.9-12.8 HB2 MET 50 - HE2 LYS 44 far 0 83 0 - 8.9-14.9 HB2 MET 50 - HE3 LYS 44 far 0 81 0 - 9.1-14.8 QB ALA 79 - HE2 LYS 94 far 0 44 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 73 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 75 0 - 9.5-11.0 HG3 ARG 57 - HE3 LYS 61 far 0 78 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 75 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2838 from cnoeabs.peaks (1.42, 3.00, 41.92 ppm; 3.03 A): 9 out of 19 assignments used, quality = 1.00: * HG2 LYS 61 + HE3 LYS 61 OK 98 100 100 98 2.1-3.7 3.9=47, 3.0/2773=17...(73) HG3 LYS 61 + HE3 LYS 61 OK 98 100 100 98 2.1-4.0 3.9=47, 3.0/2773=17...(73) HG3 LYS 45 + HE2 LYS 45 OK 78 80 100 97 2.1-3.9 3.5=65, 2296/1.8=16...(60) HG3 LYS 45 + HE3 LYS 45 OK 78 80 100 97 2.3-4.2 3.5=65, 2296/1.8=16...(60) HG2 LYS 63 + HE3 LYS 63 OK 43 43 100 100 2.0-4.0 3.5=66, 2922/3.0=24...(88) HG3 LYS 63 + HE3 LYS 63 OK 43 43 100 100 2.1-4.1 3.5=66, 2922/3.0=24...(88) HG2 LYS 63 + HE2 LYS 63 OK 40 41 100 100 2.2-4.2 3.5=66, 2922/3.0=24...(90) HG3 LYS 63 + HE2 LYS 63 OK 40 41 100 100 2.5-4.0 3.5=66, 2922/3.0=24...(90) HG3 LYS 94 + HE2 LYS 94 OK 32 32 100 98 2.3-4.0 3.7=56, 3890/3.0=20...(53) HG3 LYS 45 - HE3 LYS 44 far 3 67 5 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 0 69 0 - 5.1-11.1 HG3 LYS 63 - HE3 LYS 61 far 0 95 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 95 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.8-12.3 HG2 LYS 41 - HE2 LYS 44 far 0 59 0 - 6.9-13.5 HG3 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.9-12.5 HG2 LYS 41 - HE3 LYS 44 far 0 57 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (1.42, 3.00, 41.92 ppm; 3.03 A): 9 out of 19 assignments used, quality = 1.00: HG2 LYS 61 + HE3 LYS 61 OK 98 100 100 98 2.1-3.7 3.9=47, 3.0/2773=17...(73) * HG3 LYS 61 + HE3 LYS 61 OK 98 100 100 98 2.1-4.0 3.9=47, 3.0/2773=17...(73) HG3 LYS 45 + HE2 LYS 45 OK 76 78 100 97 2.1-3.9 3.5=65, 2296/1.8=15...(60) HG3 LYS 45 + HE3 LYS 45 OK 76 78 100 97 2.3-4.2 3.5=65, 2296/1.8=15...(60) HG2 LYS 63 + HE3 LYS 63 OK 44 44 100 100 2.0-4.0 3.5=66, 2922/3.0=25...(88) HG3 LYS 63 + HE3 LYS 63 OK 44 44 100 100 2.1-4.1 3.5=66, 2922/3.0=25...(88) HG2 LYS 63 + HE2 LYS 63 OK 41 41 100 100 2.2-4.2 3.5=66, 2932/3.0=25...(90) HG3 LYS 63 + HE2 LYS 63 OK 41 41 100 100 2.5-4.0 3.5=66, 2922/3.0=25...(90) HG3 LYS 94 + HE2 LYS 94 OK 33 34 100 98 2.3-4.0 3.7=56, 3890/3.0=20...(53) HG3 LYS 45 - HE3 LYS 44 far 3 65 5 - 3.4-10.7 HG3 LYS 45 - HE2 LYS 44 far 0 67 0 - 5.1-11.1 HG3 LYS 63 - HE3 LYS 61 far 0 96 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 50 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 96 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.8-12.3 HG2 LYS 41 - HE2 LYS 44 far 0 57 0 - 6.9-13.5 HG3 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.9-12.5 HG2 LYS 41 - HE3 LYS 44 far 0 55 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (1.68, 3.00, 41.92 ppm; 2.40 A): 17 out of 45 assignments used, quality = 1.00: HD3 LYS 61 + HE3 LYS 61 OK 85 100 100 85 2.3-3.0 2.9=55, 2812/1.8=8...(24) * HD2 LYS 61 + HE3 LYS 61 OK 85 100 100 85 2.5-3.0 2.9=55, 2812/1.8=8...(24) HD2 LYS 44 + HE2 LYS 44 OK 77 86 100 89 2.4-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 44 + HE2 LYS 44 OK 77 86 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD2 LYS 44 + HE3 LYS 44 OK 75 84 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 44 + HE3 LYS 44 OK 75 84 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 35 + HE3 LYS 35 OK 67 79 100 84 2.2-3.0 3.0=52, 1846/4.9=11...(18) HD3 LYS 35 + HE2 LYS 35 OK 67 79 100 84 2.2-2.9 3.0=52, 1846/4.9=11...(18) HD3 LYS 45 + HE2 LYS 45 OK 64 76 100 84 2.3-3.0 3.0=52, 2301/3.5=9...(40) HD3 LYS 45 + HE3 LYS 45 OK 64 76 100 84 2.3-3.0 3.0=52, 2301/3.5=9...(40) HD2 LYS 45 + HE2 LYS 45 OK 61 72 100 85 2.4-3.0 3.0=52, 2301/3.5=9...(44) HD2 LYS 45 + HE3 LYS 45 OK 61 72 100 85 2.3-3.0 3.0=52, 2301/3.5=9...(44) HD3 LYS 94 + HE2 LYS 94 OK 43 47 100 91 2.3-3.0 3.0=53, 3880/3.7=12...(54) HD2 LYS 94 + HE2 LYS 94 OK 43 47 100 91 2.4-3.0 3.0=53, 3880/3.7=12...(54) HD3 LYS 63 + HE3 LYS 63 OK 42 50 100 84 2.2-3.0 3.0=54, 2903/4.8=12...(29) HD3 LYS 63 + HE2 LYS 63 OK 40 47 100 84 2.3-3.0 3.0=54, 2903/4.8=12...(31) HB3 LYS 61 + HE3 LYS 61 OK 25 76 40 83 2.2-4.8 5.0=11, 1.8/2773=10...(42) HD3 LYS 45 - HE3 LYS 44 far 0 63 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 97 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 97 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 50 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 97 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 97 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 65 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 50 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 47 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 29 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 47 0 - 5.9-9.6 HB ILE 40 - HE2 LYS 35 far 0 80 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 100 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 61 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 80 0 - 6.7-9.4 HD2 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 31 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 50 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 47 0 - 7.2-12.4 HG12 ILE 39 - HE2 LYS 35 far 0 74 0 - 8.1-12.0 HD3 LYS 61 - HE3 LYS 63 far 0 50 0 - 8.5-12.4 QB ALA 79 - HE2 LYS 94 far 0 41 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 100 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 71 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 74 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 100 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (1.68, 3.00, 41.92 ppm; 2.40 A): 17 out of 45 assignments used, quality = 1.00: * HD3 LYS 61 + HE3 LYS 61 OK 85 100 100 85 2.3-3.0 2.9=55, 2812/1.8=8...(24) HD2 LYS 61 + HE3 LYS 61 OK 85 100 100 85 2.5-3.0 2.9=55, 2812/1.8=8...(24) HD2 LYS 44 + HE2 LYS 44 OK 77 86 100 89 2.4-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 44 + HE2 LYS 44 OK 77 86 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD2 LYS 44 + HE3 LYS 44 OK 75 84 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 44 + HE3 LYS 44 OK 75 84 100 89 2.3-3.0 3.0=53, 2198/3.9=10...(38) HD3 LYS 35 + HE3 LYS 35 OK 67 79 100 84 2.2-3.0 3.0=52, 1846/4.9=11...(18) HD3 LYS 35 + HE2 LYS 35 OK 67 79 100 84 2.2-2.9 3.0=52, 1846/4.9=11...(18) HD3 LYS 45 + HE2 LYS 45 OK 64 76 100 84 2.3-3.0 3.0=52, 2301/3.5=9...(40) HD3 LYS 45 + HE3 LYS 45 OK 64 76 100 84 2.3-3.0 3.0=52, 2301/3.5=9...(40) HD2 LYS 45 + HE2 LYS 45 OK 61 72 100 85 2.4-3.0 3.0=52, 2301/3.5=9...(44) HD2 LYS 45 + HE3 LYS 45 OK 61 72 100 85 2.3-3.0 3.0=52, 2301/3.5=9...(44) HD3 LYS 94 + HE2 LYS 94 OK 43 47 100 91 2.3-3.0 3.0=53, 3880/3.7=12...(54) HD2 LYS 94 + HE2 LYS 94 OK 43 47 100 91 2.4-3.0 3.0=53, 3880/3.7=12...(54) HD3 LYS 63 + HE3 LYS 63 OK 42 50 100 84 2.2-3.0 3.0=54, 2903/4.8=12...(29) HD3 LYS 63 + HE2 LYS 63 OK 40 47 100 84 2.3-3.0 3.0=54, 2903/4.8=12...(31) HB3 LYS 61 + HE3 LYS 61 OK 25 76 40 83 2.2-4.8 5.0=11, 1.8/2773=10...(42) HD3 LYS 45 - HE3 LYS 44 far 0 63 0 - 4.0-12.5 HD3 LYS 44 - HE2 LYS 45 far 0 97 0 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 97 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 50 0 - 4.6-9.2 HD2 LYS 45 - HE3 LYS 44 far 0 59 0 - 4.8-11.9 HD2 LYS 44 - HE3 LYS 45 far 0 97 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 97 0 - 5.0-12.2 HD3 LYS 45 - HE2 LYS 44 far 0 65 0 - 5.3-12.1 HG3 ARG 57 - HE3 LYS 63 far 0 50 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 47 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 29 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 47 0 - 5.9-9.6 HB ILE 40 - HE2 LYS 35 far 0 80 0 - 6.0-9.5 HD3 LYS 63 - HE3 LYS 61 far 0 100 0 - 6.3-13.6 HD2 LYS 45 - HE2 LYS 44 far 0 61 0 - 6.4-12.1 HB ILE 40 - HE3 LYS 35 far 0 80 0 - 6.7-9.4 HD2 LYS 61 - HE2 LYS 63 far 0 47 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 31 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 50 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 47 0 - 7.2-12.4 HG12 ILE 39 - HE2 LYS 35 far 0 74 0 - 8.1-12.0 HD3 LYS 61 - HE3 LYS 63 far 0 50 0 - 8.5-12.4 QB ALA 79 - HE2 LYS 94 far 0 41 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 100 0 - 9.3-14.4 QB ALA 79 - HE3 LYS 35 far 0 71 0 - 9.5-11.0 HG12 ILE 39 - HE3 LYS 35 far 0 74 0 - 9.6-11.6 HG3 ARG 57 - HE3 LYS 61 far 0 100 0 - 9.6-13.9 QB ALA 79 - HE2 LYS 35 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (3.03, 3.00, 41.92 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 44 + HE2 LYS 44 OK 74 74 - 100 HE3 LYS 44 + HE3 LYS 44 OK 74 74 - 100 HE2 LYS 35 + HE2 LYS 35 OK 73 73 - 100 HE3 LYS 35 + HE3 LYS 35 OK 73 73 - 100 HE3 LYS 61 + HE3 LYS 61 OK 60 60 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 2843 from cnoeabs.peaks (3.00, 3.00, 41.92 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 45 + HE2 LYS 45 OK 93 93 - 100 HE3 LYS 45 + HE3 LYS 45 OK 93 93 - 100 HE2 LYS 44 + HE2 LYS 44 OK 76 76 - 100 HE3 LYS 44 + HE3 LYS 44 OK 72 72 - 100 HE2 LYS 35 + HE2 LYS 35 OK 65 65 - 100 HE3 LYS 35 + HE3 LYS 35 OK 65 65 - 100 HE3 LYS 63 + HE3 LYS 63 OK 30 30 - 100 HE2 LYS 94 + HE2 LYS 94 OK 30 30 - 100 HE2 LYS 63 + HE2 LYS 63 OK 27 27 - 100 Peak 2844 from cnoeabs.peaks (8.77, 4.36, 56.01 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 + HA LYS 61 OK 64 64 100 100 2.2-2.6 3.6=97, 4246/3.0=52...(15) Violated in 0 structures by 0.00 A. Peak 2845 from cnoeabs.peaks (4.36, 4.36, 56.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LYS 61 + HA LYS 61 OK 58 58 - 100 Peak 2846 from cnoeabs.peaks (1.89, 4.36, 56.01 ppm; 3.65 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 62 + HA LYS 61 OK 57 64 100 90 4.4-4.7 875/3.6=57, 2852=44...(8) HB2 LYS 63 + HA LEU 62 OK 33 97 40 86 4.3-5.7 3.9/282=52, 4.7/5983=26...(9) HB2 ARG 57 - HA LEU 62 far 0 100 0 - 7.5-10.5 HB3 ARG 57 - HA LEU 62 far 0 100 0 - 8.0-9.9 HB2 LYS 63 - HA LYS 61 far 0 58 0 - 8.1-9.3 HB2 ARG 57 - HA LYS 61 far 0 63 0 - 9.5-10.7 HB3 ARG 57 - HA LYS 61 far 0 63 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (1.53, 4.36, 56.01 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 LYS 63 + HA LEU 62 OK 46 100 55 84 4.3-5.7 2906/282=53, 4.7/5983=24...(10) HB3 LEU 62 - HA LYS 61 far 0 64 0 - 5.7-5.9 HB3 LYS 63 - HA LYS 61 far 0 63 0 - 8.0-9.3 HG LEU 53 - HA LEU 62 far 0 65 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (1.81, 4.36, 56.01 ppm; 3.77 A): 4 out of 5 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-3.0 3.7=100 HG LEU 62 + HA LYS 61 OK 57 64 100 90 4.1-4.7 2865/3.6=55, 2866=45...(7) HB2 LYS 61 + HA LEU 62 OK 53 65 85 96 4.6-5.9 4246/3.0=35, ~4247=33...(21) HB2 LYS 61 + HA LYS 61 OK 34 34 100 100 2.3-3.0 3.0=100 HB3 GLU 65 - HA LEU 62 far 0 95 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (0.84, 4.36, 56.01 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.9-2.1 2873=100, 2.1/2850=50...(20) QD2 LEU 62 - HA LYS 61 far 0 64 0 - 4.8-5.2 QG2 VAL 25 - HA LEU 62 far 0 83 0 - 7.9-8.5 QG2 VAL 30 - HA LEU 62 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (1.00, 4.36, 56.01 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.8-3.8 2.1/2873=83, 4.0=75...(15) QD1 LEU 62 - HA LYS 61 far 0 64 0 - 5.3-5.6 Violated in 20 structures by 0.21 A. Peak 2851 from cnoeabs.peaks (8.77, 1.89, 41.38 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-2.3 875=100, 876/1.8=74...(14) Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (4.36, 1.89, 41.38 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 61 + HB2 LEU 62 OK 85 97 100 88 4.4-4.7 3.6/875=58, 2846=30...(8) Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.89, 1.89, 41.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 2854 from cnoeabs.peaks (1.53, 1.89, 41.38 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 63 - HB2 LEU 62 far 0 100 0 - 6.1-7.2 HG LEU 53 - HB2 LEU 62 far 0 65 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (1.81, 1.89, 41.38 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LYS 61 + HB2 LEU 62 OK 32 65 70 69 4.0-6.1 4.4/875=38, 3.0/2852=23...(9) HB3 GLU 65 - HB2 LEU 62 far 0 95 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (0.84, 1.89, 41.38 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 VAL 25 - HB2 LEU 62 far 0 83 0 - 6.5-7.2 QG2 VAL 30 - HB2 LEU 62 far 0 98 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (1.00, 1.89, 41.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (8.77, 1.53, 41.38 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HB3 LEU 62 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (4.36, 1.53, 41.38 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.6-2.7 3.0=100 HA LYS 61 - HB3 LEU 62 far 0 97 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.89, 1.53, 41.38 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 63 - HB3 LEU 62 far 0 97 0 - 4.5-5.9 HB2 ARG 57 - HB3 LEU 62 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (1.53, 1.53, 41.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 2862 from cnoeabs.peaks (1.81, 1.53, 41.38 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 62 + HB3 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 61 - HB3 LEU 62 far 0 65 0 - 5.3-7.1 HB3 GLU 65 - HB3 LEU 62 far 0 95 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (0.84, 1.53, 41.38 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 VAL 25 - HB3 LEU 62 far 0 83 0 - 6.0-6.6 QG2 VAL 30 - HB3 LEU 62 far 0 98 0 - 7.2-7.9 QG1 VAL 30 - HB3 LEU 62 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (1.00, 1.53, 41.38 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (8.77, 1.81, 27.33 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HG LEU 62 OK 100 100 100 100 2.8-2.9 877=63, 879/2.1=61...(13) Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (4.36, 1.81, 27.33 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.8-3.0 3.7=100 HA LYS 61 + HG LEU 62 OK 82 97 100 85 4.1-4.7 3.6/2865=53, 2880/2.1=26...(7) Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (1.89, 1.81, 27.33 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LYS 63 - HG LEU 62 far 0 97 0 - 6.8-8.2 HB2 ARG 57 - HG LEU 62 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (1.53, 1.81, 27.33 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 63 - HG LEU 62 far 0 100 0 - 6.8-8.2 HG LEU 53 - HG LEU 62 far 0 65 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.81, 1.81, 27.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 2870 from cnoeabs.peaks (0.84, 1.81, 27.33 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 - HG LEU 62 far 0 83 0 - 6.8-7.4 QG2 VAL 30 - HG LEU 62 far 0 98 0 - 8.0-8.5 QG1 VAL 30 - HG LEU 62 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.00, 1.81, 27.33 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (8.77, 0.84, 23.71 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.7-3.8 878=100, 2865/2.1=78...(11) H LEU 62 - QG2 VAL 30 far 0 53 0 - 9.7-10.3 Violated in 17 structures by 0.01 A. Peak 2873 from cnoeabs.peaks (4.36, 0.84, 23.71 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2849=88, 2850/2.1=45...(20) HA SER 29 - QG2 VAL 30 far 0 37 0 - 4.8-4.9 HA LYS 61 - QD2 LEU 62 far 0 97 0 - 4.8-5.2 HA LEU 62 - QG2 VAL 30 far 0 53 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (1.89, 0.84, 23.71 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=100 HB2 LYS 63 + QD2 LEU 62 OK 25 97 35 75 4.2-5.9 3.9/286=37, 4.7/5967=25...(9) HB ILE 27 - QG2 VAL 30 far 0 30 0 - 5.1-5.7 HB2 ARG 57 - QD2 LEU 62 far 0 100 0 - 6.9-10.0 HB3 ARG 57 - QD2 LEU 62 far 0 100 0 - 7.7-9.7 HB2 LEU 62 - QG2 VAL 30 far 0 53 0 - 7.9-8.7 HB ILE 27 - QD2 LEU 62 far 0 68 0 - 8.0-8.6 HB2 LYS 63 - QG2 VAL 30 far 0 48 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (1.53, 0.84, 23.71 ppm; 3.06 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.3-2.4 3.1=94, 3.0/2873=50...(10) HG LEU 53 + QD2 LEU 62 OK 42 65 65 98 4.3-4.7 2.1/7100=52, 3.0/5956=47...(14) HB3 LYS 63 + QD2 LEU 62 OK 39 100 55 72 4.3-5.8 2906/286=33, 4.7/5967=20...(10) HG LEU 53 - QG2 VAL 30 poor 20 28 70 - 4.0-4.8 HB3 LEU 62 - QG2 VAL 30 far 0 53 0 - 7.2-7.9 HG13 ILE 93 - QG2 VAL 30 far 0 52 0 - 8.0-8.8 HB3 LYS 63 - QG2 VAL 30 far 0 53 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (1.81, 0.84, 23.71 ppm; 2.90 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 61 - QD2 LEU 62 far 0 65 0 - 5.5-6.8 HB3 GLU 65 - QD2 LEU 62 far 0 95 0 - 5.7-7.4 HB ILE 93 - QG2 VAL 30 far 0 53 0 - 6.8-7.6 HB3 GLU 65 - QG2 VAL 30 far 0 46 0 - 7.1-8.0 HG LEU 62 - QG2 VAL 30 far 0 53 0 - 8.0-8.5 HB2 GLN 48 - QG2 VAL 30 far 0 52 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (0.84, 0.84, 23.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 QG2 VAL 30 + QG2 VAL 30 OK 50 50 - 100 Peak 2878 from cnoeabs.peaks (1.00, 0.84, 23.71 ppm; 2.48 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 HG12 ILE 51 - QG2 VAL 30 far 0 40 0 - 4.6-5.7 QD1 LEU 62 - QG2 VAL 30 far 0 53 0 - 5.1-5.5 QG1 VAL 95 - QG2 VAL 30 far 0 39 0 - 6.8-7.3 HG12 ILE 51 - QD2 LEU 62 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2879 from cnoeabs.peaks (8.77, 1.00, 26.12 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.8-3.9 879=100, 2865/2.1=86...(13) Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (4.36, 1.00, 26.12 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.8-3.8 4.0=100 HA LYS 61 + QD1 LEU 62 OK 82 97 100 85 5.3-5.6 3.6/879=62, 2866/2.1=36...(5) HA SER 29 - QD1 LEU 62 far 0 81 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (1.89, 1.00, 26.12 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 HB2 LYS 63 - QD1 LEU 62 far 0 97 0 - 6.0-7.3 HB ILE 27 - QD1 LEU 62 far 0 68 0 - 7.4-8.2 HB2 ARG 57 - QD1 LEU 62 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2882 from cnoeabs.peaks (1.53, 1.00, 26.12 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 HG LEU 53 - QD1 LEU 62 poor 13 65 20 - 4.6-5.2 HB3 LYS 63 - QD1 LEU 62 far 0 100 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (1.81, 1.00, 26.12 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 61 - QD1 LEU 62 far 0 65 0 - 5.4-7.2 HB3 GLU 65 - QD1 LEU 62 far 0 95 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (0.84, 1.00, 26.12 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 25 + QD1 LEU 62 OK 41 83 60 82 4.0-4.5 2.1/4902=50, 3.9/4893=21...(11) QG2 VAL 30 - QD1 LEU 62 far 0 98 0 - 5.1-5.5 QG1 VAL 30 - QD1 LEU 62 far 0 100 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (1.00, 1.00, 26.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 2886 from cnoeabs.peaks (8.00, 4.27, 56.09 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HA LYS 63 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 22 - HA LYS 63 far 0 100 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2887 from cnoeabs.peaks (4.27, 4.27, 56.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 63 + HA LYS 63 OK 100 100 - 100 Peak 2888 from cnoeabs.peaks (1.88, 4.27, 56.09 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 63 + HA LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 62 - HA LYS 63 far 0 97 0 - 5.1-5.3 HB3 ARG 57 - HA LYS 63 far 0 95 0 - 8.7-11.2 HB2 ARG 57 - HA LYS 63 far 0 95 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (1.53, 4.27, 56.09 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 63 + HA LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 62 + HA LYS 63 OK 96 100 100 96 4.3-4.5 5965/3.6=38, 883/3.0=31...(21) Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (1.43, 4.27, 56.09 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 63 + HA LYS 63 OK 100 100 100 100 2.6-3.4 4.2=44, 3.0/2892=32...(60) HG3 LYS 63 + HA LYS 63 OK 100 100 100 100 2.4-3.9 4.2=44, 3.0/2892=32...(60) HG3 LYS 61 - HA LYS 63 poor 19 96 20 - 4.1-8.3 HG2 LYS 61 - HA LYS 63 far 5 95 5 - 4.3-8.3 Violated in 1 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (1.43, 4.27, 56.09 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 63 + HA LYS 63 OK 100 100 100 100 2.6-3.4 4.2=44, 3.0/2892=32...(60) * HG3 LYS 63 + HA LYS 63 OK 100 100 100 100 2.4-3.9 4.2=44, 3.0/2892=32...(60) HG3 LYS 61 - HA LYS 63 poor 19 96 20 - 4.1-8.3 HG2 LYS 61 - HA LYS 63 far 5 95 5 - 4.3-8.3 Violated in 1 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (1.59, 4.27, 56.09 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 63 + HA LYS 63 OK 100 100 100 100 2.1-4.5 2937=82, 2912/3.0=76...(51) Violated in 15 structures by 0.08 A. Peak 2893 from cnoeabs.peaks (1.68, 4.27, 56.09 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 63 + HA LYS 63 OK 100 100 100 100 2.6-4.6 1.8/2892=78, 2903/3.0=75...(35) HD3 LYS 61 - HA LYS 63 far 5 100 5 - 5.8-8.8 HB3 LYS 61 - HA LYS 63 lone 1 76 30 6 5.6-7.2 ~285=5 HD2 LYS 61 - HA LYS 63 lone 0 100 20 1 4.8-9.4 HG2 ARG 57 - HA LYS 63 far 0 100 0 - 9.0-12.8 HG3 ARG 57 - HA LYS 63 far 0 100 0 - 9.9-12.5 Violated in 13 structures by 0.03 A. Peak 2894 from cnoeabs.peaks (2.98, 4.27, 56.09 ppm; 5.43 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 63 + HA LYS 63 OK 100 100 100 100 4.4-6.0 3.0/2892=86, 3.0/2893=85...(52) HE3 LYS 63 + HA LYS 63 OK 100 100 100 100 4.6-6.0 3.0/2892=86, 3.0/2893=85...(52) HE3 LYS 61 - HA LYS 63 far 11 71 15 - 5.8-10.7 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (2.98, 4.27, 56.09 ppm; 5.43 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 63 + HA LYS 63 OK 100 100 100 100 4.6-6.0 3.0/2892=86, 3.0/2893=85...(52) HE2 LYS 63 + HA LYS 63 OK 100 100 100 100 4.4-6.0 3.0/2892=86, 3.0/2893=85...(52) HE3 LYS 61 - HA LYS 63 far 11 73 15 - 5.8-10.7 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (8.00, 1.88, 33.95 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.3-3.8 3.9=93, 2906/1.8=78...(19) H GLY 22 - HB2 LYS 63 far 0 100 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 2897 from cnoeabs.peaks (4.27, 1.88, 33.95 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (1.88, 1.88, 33.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 63 + HB2 LYS 63 OK 100 100 - 100 Peak 2899 from cnoeabs.peaks (1.53, 1.88, 33.95 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LYS 63 far 0 100 0 - 4.5-5.9 HG LEU 53 - HB2 LYS 63 far 0 57 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.43, 1.88, 33.95 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 61 - HB2 LYS 63 far 0 96 0 - 6.3-10.6 HG2 LYS 61 - HB2 LYS 63 far 0 95 0 - 6.7-10.6 QG2 THR 67 - HB2 LYS 63 far 0 85 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.43, 1.88, 33.95 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 61 - HB2 LYS 63 far 0 96 0 - 6.3-10.6 HG2 LYS 61 - HB2 LYS 63 far 0 95 0 - 6.7-10.6 QG2 THR 67 - HB2 LYS 63 far 0 85 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.59, 1.88, 33.95 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.0-3.5 3.9=81, 2912/1.8=74...(79) Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.68, 1.88, 33.95 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.4-4.0 3.9=84, 1.8/2902=74...(58) HD2 LYS 61 - HB2 LYS 63 far 0 100 0 - 7.2-11.2 HB3 LYS 61 - HB2 LYS 63 far 0 76 0 - 7.5-9.4 HG2 ARG 57 - HB2 LYS 63 far 0 100 0 - 8.1-12.5 HD3 LYS 61 - HB2 LYS 63 far 0 100 0 - 8.4-11.1 HG3 ARG 57 - HB2 LYS 63 far 0 100 0 - 9.4-12.4 Violated in 9 structures by 0.03 A. Peak 2904 from cnoeabs.peaks (2.98, 1.88, 33.95 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.8-4.9 3.0/2902=63, 3.0/2903=63...(82) HE3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 3.8-5.0 3.0/2902=63, 3.0/2903=63...(82) HE3 LYS 61 - HB2 LYS 63 far 0 71 0 - 8.1-12.9 Violated in 5 structures by 0.02 A. Peak 2905 from cnoeabs.peaks (2.98, 1.88, 33.95 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 63 + HB2 LYS 63 OK 100 100 100 100 2.8-4.9 3.0/2902=63, 3.0/2903=63...(82) * HE3 LYS 63 + HB2 LYS 63 OK 100 100 100 100 3.8-5.0 3.0/2902=63, 3.0/2903=63...(82) HE3 LYS 61 - HB2 LYS 63 far 0 73 0 - 8.1-12.9 Violated in 5 structures by 0.02 A. Peak 2906 from cnoeabs.peaks (8.00, 1.53, 33.95 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.3-3.7 3.9=83, 2896/1.8=70...(19) H GLY 22 - HB3 LYS 63 far 0 100 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 2907 from cnoeabs.peaks (4.27, 1.53, 33.95 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (1.88, 1.53, 33.95 ppm; 2.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LYS 63 far 0 97 0 - 6.1-7.2 HB3 ARG 57 - HB3 LYS 63 far 0 95 0 - 8.6-10.6 HB2 ARG 57 - HB3 LYS 63 far 0 95 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2909 from cnoeabs.peaks (1.53, 1.53, 33.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 63 + HB3 LYS 63 OK 100 100 - 100 Peak 2910 from cnoeabs.peaks (1.43, 1.53, 33.95 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 61 - HB3 LYS 63 far 0 96 0 - 6.1-10.7 HG2 LYS 61 - HB3 LYS 63 far 0 95 0 - 6.4-10.6 QG2 THR 67 - HB3 LYS 63 far 0 85 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (1.43, 1.53, 33.95 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 61 - HB3 LYS 63 far 0 96 0 - 6.1-10.7 HG2 LYS 61 - HB3 LYS 63 far 0 95 0 - 6.4-10.6 QG2 THR 67 - HB3 LYS 63 far 0 85 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.59, 1.53, 33.95 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.0-3.6 3.9=79, 2902/1.8=72...(69) Violated in 1 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (1.68, 1.53, 33.95 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 63 + HB3 LYS 63 OK 100 100 100 100 2.5-4.1 3.9=96, 1.8/2912=81...(51) HD2 LYS 61 - HB3 LYS 63 far 0 100 0 - 7.5-11.5 HB3 LYS 61 - HB3 LYS 63 far 0 76 0 - 7.7-9.6 HG2 ARG 57 - HB3 LYS 63 far 0 100 0 - 8.1-12.4 HD3 LYS 61 - HB3 LYS 63 far 0 100 0 - 8.4-11.3 HG3 ARG 57 - HB3 LYS 63 far 0 100 0 - 9.2-12.4 Violated in 5 structures by 0.03 A. Peak 2914 from cnoeabs.peaks (2.98, 1.53, 33.95 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 3.3-5.4 4.8=82, 3.0/2912=78...(72) HE3 LYS 63 + HB3 LYS 63 OK 100 100 100 100 3.7-5.3 4.8=82, 3.0/2912=78...(72) HE3 LYS 61 - HB3 LYS 63 far 0 71 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (2.98, 1.53, 33.95 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 63 + HB3 LYS 63 OK 100 100 100 100 3.3-5.4 4.8=82, 3.0/2912=78...(72) * HE3 LYS 63 + HB3 LYS 63 OK 100 100 100 100 3.7-5.3 4.8=82, 3.0/2912=78...(72) HE3 LYS 61 - HB3 LYS 63 far 0 73 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (8.00, 1.43, 25.09 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: H LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.2-4.1 2906/2.9=52, 884=50...(31) * H LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.3-4.5 2906/2.9=52, 885=50...(30) H LYS 63 - HG3 LYS 61 far 4 87 5 - 5.0-8.7 H LYS 63 - HG2 LYS 61 far 0 85 0 - 5.3-8.6 H GLY 22 - HG3 LYS 63 far 0 100 0 - 8.2-9.5 H GLY 22 - HG2 LYS 63 far 0 100 0 - 8.4-9.5 H GLY 22 - HG3 LYS 61 far 0 87 0 - 8.8-12.8 H GLY 22 - HG2 LYS 61 far 0 85 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (4.27, 1.43, 25.09 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.4-3.9 4.2=58, 2891/1.8=40...(61) * HA LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.6-3.4 4.2=58, 2890/1.8=40...(61) HA LYS 63 - HG3 LYS 61 poor 17 87 20 - 4.1-8.3 HA LYS 63 - HG2 LYS 61 far 4 85 5 - 4.3-8.3 HA GLU 58 - HG2 LYS 61 far 0 83 0 - 8.1-11.1 HA GLU 58 - HG3 LYS 63 far 0 99 0 - 8.9-11.0 HA GLU 58 - HG3 LYS 61 far 0 85 0 - 9.0-11.2 HA GLU 58 - HG2 LYS 63 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (1.88, 1.43, 25.09 ppm; 2.96 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 62 - HG3 LYS 61 far 8 80 10 - 3.5-6.9 HB2 LEU 62 - HG2 LYS 61 far 0 78 0 - 4.9-6.9 HB2 LEU 62 - HG2 LYS 63 far 0 97 0 - 5.7-7.7 HB2 LEU 62 - HG3 LYS 63 far 0 97 0 - 6.0-7.7 HB3 ARG 57 - HG3 LYS 63 far 0 95 0 - 6.2-8.3 HB2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-10.6 HB2 ARG 57 - HG3 LYS 63 far 0 95 0 - 6.6-9.4 HB2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.7-10.6 HB3 ARG 57 - HG2 LYS 63 far 0 95 0 - 7.2-9.1 HB2 ARG 57 - HG2 LYS 63 far 0 95 0 - 7.7-10.0 HB3 ARG 57 - HG2 LYS 61 far 0 76 0 - 8.4-12.3 HB2 ARG 57 - HG2 LYS 61 far 0 76 0 - 8.9-12.6 HB3 ARG 57 - HG3 LYS 61 far 0 78 0 - 9.2-12.1 HB2 ARG 57 - HG3 LYS 61 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (1.53, 1.43, 25.09 ppm; 2.71 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 63 + HG3 LYS 63 OK 99 100 100 99 2.4-3.0 2.9=78, 2912/3.0=30...(66) * HB3 LYS 63 + HG2 LYS 63 OK 99 100 100 99 2.2-3.0 2.9=78, 2912/3.0=30...(65) HB3 LEU 62 - HG3 LYS 61 far 0 86 0 - 4.5-8.2 HB3 LEU 62 - HG2 LYS 63 far 0 100 0 - 4.7-6.8 HB3 LEU 62 - HG3 LYS 63 far 0 100 0 - 4.9-6.6 HB3 LEU 62 - HG2 LYS 61 far 0 84 0 - 5.5-8.1 HB3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.1-10.7 HB3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-10.6 HG LEU 53 - HG3 LYS 63 far 0 57 0 - 9.4-11.7 HG LEU 53 - HG2 LYS 63 far 0 57 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2920 from cnoeabs.peaks (1.43, 1.43, 25.09 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 63 + HG2 LYS 63 OK 100 100 - 100 HG3 LYS 63 + HG3 LYS 63 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 79 79 - 100 HG2 LYS 61 + HG2 LYS 61 OK 76 76 - 100 Peak 2921 from cnoeabs.peaks (1.43, 1.43, 25.09 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 63 + HG2 LYS 63 OK 100 100 - 100 HG3 LYS 63 + HG3 LYS 63 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 79 79 - 100 HG2 LYS 61 + HG2 LYS 61 OK 76 76 - 100 Reference assignment not found: HG3 LYS 63 - HG2 LYS 63 Peak 2922 from cnoeabs.peaks (1.59, 1.43, 25.09 ppm; 2.80 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=86, 2912/2.9=33...(88) * HD2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.6-3.0 3.0=86, 2912/2.9=33...(88) HD2 LYS 63 - HG3 LYS 61 far 0 87 0 - 7.1-11.2 HD2 LYS 63 - HG2 LYS 61 far 0 85 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (1.68, 1.43, 25.09 ppm; 2.70 A): 8 out of 22 assignments used, quality = 1.00: HD3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=77, 1.8/2922=31...(65) * HD3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=77, 1.8/2932=31...(65) HD3 LYS 61 + HG3 LYS 61 OK 86 87 100 99 2.3-3.0 3.0=76, 2770/3.0=15...(73) HD2 LYS 61 + HG3 LYS 61 OK 86 87 100 99 2.2-3.0 3.0=76, 2770/3.0=15...(73) HD3 LYS 61 + HG2 LYS 61 OK 84 85 100 99 2.3-3.0 3.0=76, 2770/3.0=15...(73) HD2 LYS 61 + HG2 LYS 61 OK 84 85 100 99 2.3-3.0 3.0=76, 2771/3.0=15...(73) HB3 LYS 61 + HG3 LYS 61 OK 57 59 100 95 2.2-3.0 3.0=76, 3.0/2759=15...(40) HB3 LYS 61 + HG2 LYS 61 OK 55 58 100 96 2.2-3.0 3.0=76, 3.0/2759=15...(41) HD2 LYS 61 - HG3 LYS 63 far 0 100 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 76 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 76 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 100 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 100 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 100 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 100 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 100 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 100 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 100 0 - 7.6-10.7 HG2 ARG 57 - HG2 LYS 61 far 0 85 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 85 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (2.98, 1.43, 25.09 ppm; 3.39 A): 6 out of 12 assignments used, quality = 1.00: * HE2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=92, 3.0/2922=32...(94) HE3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=92, 3.0/2922=32...(94) HE2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 61 + HG3 LYS 61 OK 55 55 100 100 2.1-4.0 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 + HG2 LYS 61 OK 53 53 100 100 2.1-3.7 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 - HG3 LYS 63 far 0 71 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 71 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.8-12.3 HE2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (2.98, 1.43, 25.09 ppm; 3.39 A): 6 out of 12 assignments used, quality = 1.00: * HE3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=92, 3.0/2922=32...(94) HE2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=92, 3.0/2922=32...(94) HE2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 61 + HG3 LYS 61 OK 57 57 100 100 2.1-4.0 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 + HG2 LYS 61 OK 55 56 100 100 2.1-3.7 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 - HG3 LYS 63 far 0 73 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 73 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.8-12.3 HE2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (8.00, 1.43, 25.09 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.2-4.1 2906/2.9=52, 884=50...(31) H LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.3-4.5 2906/2.9=52, 885=50...(30) H LYS 63 - HG3 LYS 61 far 4 87 5 - 5.0-8.7 H LYS 63 - HG2 LYS 61 far 0 85 0 - 5.3-8.6 H GLY 22 - HG3 LYS 63 far 0 100 0 - 8.2-9.5 H GLY 22 - HG2 LYS 63 far 0 100 0 - 8.4-9.5 H GLY 22 - HG3 LYS 61 far 0 87 0 - 8.8-12.8 H GLY 22 - HG2 LYS 61 far 0 85 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2927 from cnoeabs.peaks (4.27, 1.43, 25.09 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.4-3.9 4.2=58, 2891/1.8=40...(61) HA LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.6-3.4 4.2=58, 2890/1.8=40...(61) HA LYS 63 - HG3 LYS 61 poor 17 87 20 - 4.1-8.3 HA LYS 63 - HG2 LYS 61 far 4 85 5 - 4.3-8.3 HA GLU 58 - HG2 LYS 61 far 0 83 0 - 8.1-11.1 HA GLU 58 - HG3 LYS 63 far 0 99 0 - 8.9-11.0 HA GLU 58 - HG3 LYS 61 far 0 85 0 - 9.0-11.2 HA GLU 58 - HG2 LYS 63 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2928 from cnoeabs.peaks (1.88, 1.43, 25.09 ppm; 2.96 A): 2 out of 16 assignments used, quality = 1.00: HB2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 62 - HG3 LYS 61 far 8 80 10 - 3.5-6.9 HB2 LEU 62 - HG2 LYS 61 far 0 78 0 - 4.9-6.9 HB2 LEU 62 - HG2 LYS 63 far 0 97 0 - 5.7-7.7 HB2 LEU 62 - HG3 LYS 63 far 0 97 0 - 6.0-7.7 HB3 ARG 57 - HG3 LYS 63 far 0 95 0 - 6.2-8.3 HB2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-10.6 HB2 ARG 57 - HG3 LYS 63 far 0 95 0 - 6.6-9.4 HB2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.7-10.6 HB3 ARG 57 - HG2 LYS 63 far 0 95 0 - 7.2-9.1 HB2 ARG 57 - HG2 LYS 63 far 0 95 0 - 7.7-10.0 HB3 ARG 57 - HG2 LYS 61 far 0 76 0 - 8.4-12.3 HB2 ARG 57 - HG2 LYS 61 far 0 76 0 - 8.9-12.6 HB3 ARG 57 - HG3 LYS 61 far 0 78 0 - 9.2-12.1 HB2 ARG 57 - HG3 LYS 61 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (1.53, 1.43, 25.09 ppm; 2.71 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 63 + HG3 LYS 63 OK 99 100 100 99 2.4-3.0 2.9=78, 2912/3.0=30...(66) HB3 LYS 63 + HG2 LYS 63 OK 99 100 100 99 2.2-3.0 2.9=78, 2912/3.0=30...(65) HB3 LEU 62 - HG3 LYS 61 far 0 86 0 - 4.5-8.2 HB3 LEU 62 - HG2 LYS 63 far 0 100 0 - 4.7-6.8 HB3 LEU 62 - HG3 LYS 63 far 0 100 0 - 4.9-6.6 HB3 LEU 62 - HG2 LYS 61 far 0 84 0 - 5.5-8.1 HB3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.1-10.7 HB3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-10.6 HG LEU 53 - HG3 LYS 63 far 0 57 0 - 9.4-11.7 HG LEU 53 - HG2 LYS 63 far 0 57 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (1.43, 1.43, 25.09 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 63 + HG2 LYS 63 OK 100 100 - 100 HG3 LYS 63 + HG3 LYS 63 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 79 79 - 100 HG2 LYS 61 + HG2 LYS 61 OK 76 76 - 100 Reference assignment not found: HG2 LYS 63 - HG3 LYS 63 Peak 2931 from cnoeabs.peaks (1.43, 1.43, 25.09 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 63 + HG2 LYS 63 OK 100 100 - 100 * HG3 LYS 63 + HG3 LYS 63 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 79 79 - 100 HG2 LYS 61 + HG2 LYS 61 OK 76 76 - 100 Peak 2932 from cnoeabs.peaks (1.59, 1.43, 25.09 ppm; 2.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=86, 2912/2.9=33...(88) HD2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.6-3.0 3.0=86, 2912/2.9=33...(88) HD2 LYS 63 - HG3 LYS 61 far 0 87 0 - 7.1-11.2 HD2 LYS 63 - HG2 LYS 61 far 0 85 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (1.68, 1.43, 25.09 ppm; 2.70 A): 8 out of 22 assignments used, quality = 1.00: * HD3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=77, 1.8/2922=31...(65) HD3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=77, 1.8/2932=31...(65) HD3 LYS 61 + HG3 LYS 61 OK 86 87 100 99 2.3-3.0 3.0=76, 2770/3.0=15...(73) HD2 LYS 61 + HG3 LYS 61 OK 86 87 100 99 2.2-3.0 3.0=76, 2770/3.0=15...(73) HD3 LYS 61 + HG2 LYS 61 OK 84 85 100 99 2.3-3.0 3.0=76, 2770/3.0=15...(73) HD2 LYS 61 + HG2 LYS 61 OK 84 85 100 99 2.3-3.0 3.0=76, 2771/3.0=15...(73) HB3 LYS 61 + HG3 LYS 61 OK 57 59 100 95 2.2-3.0 3.0=76, 3.0/2759=15...(40) HB3 LYS 61 + HG2 LYS 61 OK 55 58 100 96 2.2-3.0 3.0=76, 3.0/2759=15...(41) HD2 LYS 61 - HG3 LYS 63 far 0 100 0 - 5.5-9.9 HB3 LYS 61 - HG3 LYS 63 far 0 76 0 - 5.8-8.3 HB3 LYS 61 - HG2 LYS 63 far 0 76 0 - 5.9-8.6 HD3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.0-11.5 HD2 LYS 61 - HG2 LYS 63 far 0 100 0 - 6.1-10.4 HD3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.3-11.5 HD3 LYS 61 - HG3 LYS 63 far 0 100 0 - 6.6-11.0 HG2 ARG 57 - HG3 LYS 63 far 0 100 0 - 6.6-10.4 HG2 ARG 57 - HG2 LYS 63 far 0 100 0 - 7.0-10.8 HD3 LYS 61 - HG2 LYS 63 far 0 100 0 - 7.5-10.6 HG3 ARG 57 - HG3 LYS 63 far 0 100 0 - 7.6-10.1 HG3 ARG 57 - HG2 LYS 63 far 0 100 0 - 7.6-10.7 HG2 ARG 57 - HG2 LYS 61 far 0 85 0 - 8.9-13.4 HG3 ARG 57 - HG2 LYS 61 far 0 85 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (2.98, 1.43, 25.09 ppm; 3.39 A): 6 out of 12 assignments used, quality = 1.00: HE2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=92, 3.0/2922=32...(94) HE3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=92, 3.0/2922=32...(94) * HE2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 61 + HG3 LYS 61 OK 55 55 100 100 2.1-4.0 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 + HG2 LYS 61 OK 53 53 100 100 2.1-3.7 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 - HG3 LYS 63 far 0 71 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 71 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.8-12.3 HE2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.98, 1.43, 25.09 ppm; 3.39 A): 6 out of 12 assignments used, quality = 1.00: HE3 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=92, 3.0/2922=32...(94) * HE3 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=92, 3.0/2922=32...(94) HE2 LYS 63 + HG2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=92, 3.0/2922=32...(94) HE2 LYS 63 + HG3 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=92, 3.0/2922=32...(94) HE3 LYS 61 + HG3 LYS 61 OK 57 57 100 100 2.1-4.0 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 + HG2 LYS 61 OK 55 56 100 100 2.1-3.7 3.9=65, 1.8/2829=26...(73) HE3 LYS 61 - HG3 LYS 63 far 0 73 0 - 5.8-11.8 HE3 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.3-11.9 HE3 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.4-11.9 HE3 LYS 61 - HG2 LYS 63 far 0 73 0 - 6.7-11.6 HE2 LYS 63 - HG2 LYS 61 far 0 85 0 - 6.8-12.3 HE2 LYS 63 - HG3 LYS 61 far 0 87 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (8.00, 1.59, 28.85 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HD2 LYS 63 OK 100 100 100 100 3.4-4.5 886=100, 887/1.8=87...(23) H GLY 22 - HD2 LYS 63 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (4.27, 1.59, 28.85 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.1-4.5 2892=100, 2893/1.8=83...(51) HA GLU 58 - HD2 LYS 63 far 0 99 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (1.88, 1.59, 28.85 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 LEU 62 - HD2 LYS 63 far 5 97 5 - 5.7-8.4 HB3 ARG 57 - HD2 LYS 63 far 5 95 5 - 5.0-9.3 HB2 ARG 57 - HD2 LYS 63 far 5 95 5 - 5.2-10.1 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (1.53, 1.59, 28.85 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.0-3.6 3.9=100 HB3 LEU 62 - HD2 LYS 63 far 5 100 5 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (1.43, 1.59, 28.85 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=88, 2.9/2912=33...(88) * HG2 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.6-3.0 3.0=88, 2.9/2912=33...(88) HG3 LYS 61 - HD2 LYS 63 far 0 96 0 - 7.1-11.2 HG2 LYS 61 - HD2 LYS 63 far 0 95 0 - 7.4-11.1 QG2 THR 67 - HD2 LYS 63 far 0 85 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (1.43, 1.59, 28.85 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=88, 2.9/2912=33...(88) HG2 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.6-3.0 3.0=88, 2.9/2912=33...(88) HG3 LYS 61 - HD2 LYS 63 far 0 96 0 - 7.1-11.2 HG2 LYS 61 - HD2 LYS 63 far 0 95 0 - 7.4-11.1 QG2 THR 67 - HD2 LYS 63 far 0 85 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (1.59, 1.59, 28.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 63 + HD2 LYS 63 OK 100 100 - 100 Peak 2943 from cnoeabs.peaks (1.68, 1.59, 28.85 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HD2 LYS 63 far 0 76 0 - 5.2-10.0 HG2 ARG 57 - HD2 LYS 63 far 0 100 0 - 6.4-10.7 HD3 LYS 61 - HD2 LYS 63 far 0 100 0 - 6.8-12.3 HD2 LYS 61 - HD2 LYS 63 far 0 100 0 - 7.1-11.7 HG3 ARG 57 - HD2 LYS 63 far 0 100 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 2944 from cnoeabs.peaks (2.98, 1.59, 28.85 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 - HD2 LYS 63 far 0 71 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (2.98, 1.59, 28.85 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 63 + HD2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 61 - HD2 LYS 63 far 0 73 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (8.00, 1.68, 28.85 ppm; 4.92 A): 3 out of 9 assignments used, quality = 1.00: * H LYS 63 + HD3 LYS 63 OK 100 100 100 100 3.6-4.8 887=100, 886/1.8=91...(27) H VAL 30 + HG12 ILE 27 OK 34 38 100 89 5.9-6.4 4932/3.2=60, 1143/3.8=49...(5) H LYS 86 + HD3 LYS 94 OK 25 81 50 61 5.1-7.5 6669/4.7=46, 3.6/2947=15...(4) H LYS 86 - HD2 LYS 94 far 4 81 5 - 5.7-8.4 H LYS 63 - HD2 LYS 61 far 0 100 0 - 6.6-9.8 H LYS 63 - HD3 LYS 61 far 0 100 0 - 6.8-9.3 H GLY 22 - HD3 LYS 61 far 0 100 0 - 9.2-13.4 H GLY 22 - HD2 LYS 61 far 0 100 0 - 9.2-13.8 H GLY 22 - HD3 LYS 63 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (4.27, 1.68, 28.85 ppm; 4.31 A): 4 out of 15 assignments used, quality = 1.00: * HA LYS 63 + HD3 LYS 63 OK 100 100 100 100 2.6-4.6 2893=93, 2892/1.8=76...(35) HA3 GLY 85 + HD3 LYS 94 OK 45 88 75 68 3.2-6.4 6644/4.7=35, ~6647=14...(11) HA LYS 45 + HD3 LYS 45 OK 30 30 100 100 2.1-5.1 5.1=59, ~790=33, ~791=31...(35) HA LYS 45 + HD2 LYS 45 OK 27 27 100 100 3.3-4.8 5.1=59, ~790=33, ~791=31...(35) HA LYS 63 - HD2 LYS 61 poor 20 100 20 - 4.8-9.4 HA3 GLY 85 - HD2 LYS 94 poor 15 88 25 66 4.5-7.8 6644/4.7=35, ~6647=14...(10) HA LYS 45 - HD3 LYS 44 far 6 42 15 - 2.9-8.0 HA LYS 45 - HD2 LYS 44 far 2 42 5 - 3.8-7.9 HA LYS 63 - HD3 LYS 61 far 0 100 0 - 5.8-8.8 HA ALA 79 - HD2 LYS 77 far 0 52 0 - 6.8-9.1 HD2 PRO 73 - HD2 LYS 77 far 0 52 0 - 7.3-12.9 HA GLU 58 - HD3 LYS 61 far 0 99 0 - 8.2-12.2 HA VAL 68 - HG12 ILE 27 far 0 38 0 - 8.4-9.6 HA GLU 58 - HD3 LYS 63 far 0 99 0 - 8.8-11.4 HA GLU 58 - HD2 LYS 61 far 0 99 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (1.88, 1.68, 28.85 ppm; 2.94 A): 7 out of 26 assignments used, quality = 1.00: * HB2 LYS 63 + HD3 LYS 63 OK 100 100 100 100 2.4-4.0 2903=50, 2902/1.8=47...(52) HB3 LYS 44 + HD2 LYS 44 OK 58 58 100 99 2.0-4.2 3.8=47, 2.9/2198=25...(51) HB3 LYS 44 + HD3 LYS 44 OK 58 58 100 99 2.1-3.9 3.8=47, 2.9/2198=25...(51) HB ILE 27 + HG12 ILE 27 OK 53 53 100 100 2.3-2.6 2.8=100 HB2 LYS 44 + HD2 LYS 44 OK 52 53 100 99 2.1-4.0 3.8=47, 2.9/2198=25...(51) HB2 LYS 44 + HD3 LYS 44 OK 52 53 100 99 2.1-4.2 3.8=47, 2.9/2198=25...(51) HD3 LYS 77 + HD2 LYS 77 OK 44 44 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HD3 LYS 61 poor 19 96 20 - 4.1-7.4 HB2 LYS 44 - HD2 LYS 45 far 3 35 10 - 3.8-8.4 HB2 LEU 62 - HD2 LYS 61 far 0 96 0 - 5.2-8.0 HB3 LYS 44 - HD3 LYS 45 far 0 43 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 39 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 39 0 - 5.5-9.6 HB3 ARG 57 - HD3 LYS 63 far 0 95 0 - 5.7-8.0 HB2 LEU 62 - HD3 LYS 63 far 0 97 0 - 5.8-8.5 HB2 ARG 57 - HD3 LYS 63 far 0 95 0 - 6.3-8.5 HB2 PRO 92 - HD3 LYS 94 far 0 81 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 100 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 64 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 81 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 33 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 29 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 100 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 64 0 - 8.6-11.0 HB2 LEU 62 - HG12 ILE 27 far 0 58 0 - 9.8-10.8 HB3 ARG 57 - HD3 LYS 61 far 0 93 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (1.53, 1.68, 28.85 ppm; 2.44 A): 10 out of 25 assignments used, quality = 1.00: * HB3 LYS 63 + HD3 LYS 63 OK 82 100 85 97 2.5-4.1 2912/1.8=30, 1.8/2903=28...(42) HB3 LYS 94 + HD3 LYS 94 OK 78 88 90 98 3.5-4.2 3877/2.9=38, 3887/2.9=38...(41) HB3 LYS 94 + HD2 LYS 94 OK 65 88 75 98 3.5-4.2 3877/2.9=38, 3887/2.9=38...(41) HG2 LYS 94 + HD2 LYS 94 OK 62 64 100 97 2.5-3.0 2.9=59, 1.8/3890=25...(38) HG2 LYS 94 + HD3 LYS 94 OK 62 64 100 97 2.4-3.0 2.9=59, 1.8/3891=25...(38) HG2 LYS 45 + HD3 LYS 45 OK 44 48 100 92 2.2-3.0 2.9=58, 2284/1.8=25...(37) HG3 LYS 44 + HD2 LYS 44 OK 43 46 100 93 2.3-3.0 3.0=56, 1.8/2198=26...(35) HG3 LYS 44 + HD3 LYS 44 OK 42 45 100 93 2.4-3.0 3.0=56, 1.8/2198=26...(35) HG2 LYS 45 + HD2 LYS 45 OK 40 43 100 92 2.3-3.0 2.9=58, 2284/1.8=25...(37) HG LEU 53 + HG12 ILE 27 OK 22 29 100 76 2.5-3.5 ~4975=18, ~5812=16...(16) HG2 LYS 45 - HD2 LYS 44 far 3 65 5 - 2.2-9.4 HG2 LYS 45 - HD3 LYS 44 far 3 65 5 - 2.4-10.3 HG3 LYS 44 - HD2 LYS 45 far 0 29 0 - 5.1-9.5 HB3 LEU 62 - HD3 LYS 63 far 0 100 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 88 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 88 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 100 0 - 5.6-8.5 HG3 LYS 44 - HD3 LYS 45 far 0 33 0 - 6.0-10.2 HB3 LEU 62 - HD2 LYS 61 far 0 100 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 100 0 - 7.5-11.5 HG3 LYS 41 - HD3 LYS 44 far 0 53 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 100 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 53 0 - 8.4-11.6 HB3 LEU 62 - HG12 ILE 27 far 0 63 0 - 9.3-10.3 HD2 LYS 86 - HD3 LYS 94 far 0 83 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (1.43, 1.68, 28.85 ppm; 2.48 A): 8 out of 25 assignments used, quality = 1.00: HG3 LYS 63 + HD3 LYS 63 OK 98 100 100 98 2.2-3.0 3.0=59, 2932/1.8=26...(51) * HG2 LYS 63 + HD3 LYS 63 OK 98 100 100 98 2.2-3.0 3.0=59, 2932/1.8=26...(51) HG3 LYS 61 + HD3 LYS 61 OK 91 95 100 96 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG3 LYS 61 + HD2 LYS 61 OK 91 95 100 96 2.2-3.0 3.0=59, 3.0/2771=13...(60) HG2 LYS 61 + HD3 LYS 61 OK 90 93 100 96 2.3-3.0 3.0=59, 3.0/2771=13...(59) HG2 LYS 61 + HD2 LYS 61 OK 89 93 100 96 2.3-3.0 3.0=59, 3.0/2771=13...(60) HG3 LYS 94 + HD2 LYS 94 OK 86 88 100 98 2.2-3.0 2.9=62, 3887/3.4=30...(36) HG3 LYS 94 + HD3 LYS 94 OK 86 88 100 98 2.2-3.0 2.9=62, 3887/3.4=30...(36) HB ILE 51 - HG12 ILE 27 far 0 39 0 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 38 0 - 5.0-7.2 HG3 LYS 63 - HD2 LYS 61 far 0 100 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 96 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 100 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 95 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 63 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 100 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 100 0 - 7.5-10.6 HG12 ILE 80 - HD2 LYS 94 far 0 73 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 85 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 73 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 47 0 - 8.6-10.1 QG2 THR 67 - HD2 LYS 94 far 0 73 0 - 8.9-10.8 HD3 LYS 86 - HD3 LYS 94 far 0 84 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 84 0 - 9.6-12.5 QG2 THR 67 - HD3 LYS 94 far 0 73 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (1.43, 1.68, 28.85 ppm; 2.48 A): 8 out of 25 assignments used, quality = 1.00: * HG3 LYS 63 + HD3 LYS 63 OK 98 100 100 98 2.2-3.0 3.0=59, 2932/1.8=26...(51) HG2 LYS 63 + HD3 LYS 63 OK 98 100 100 98 2.2-3.0 3.0=59, 2932/1.8=26...(51) HG3 LYS 61 + HD3 LYS 61 OK 91 95 100 96 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG3 LYS 61 + HD2 LYS 61 OK 91 95 100 96 2.2-3.0 3.0=59, 3.0/2771=13...(60) HG2 LYS 61 + HD3 LYS 61 OK 90 93 100 96 2.3-3.0 3.0=59, 3.0/2771=13...(59) HG2 LYS 61 + HD2 LYS 61 OK 89 93 100 96 2.3-3.0 3.0=59, 3.0/2771=13...(60) HG3 LYS 94 + HD2 LYS 94 OK 86 88 100 98 2.2-3.0 2.9=62, 3887/3.4=30...(36) HG3 LYS 94 + HD3 LYS 94 OK 86 88 100 98 2.2-3.0 2.9=62, 3887/3.4=30...(36) HB ILE 51 - HG12 ILE 27 far 0 39 0 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 38 0 - 5.0-7.2 HG3 LYS 63 - HD2 LYS 61 far 0 100 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 96 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 100 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 95 0 - 6.3-11.5 HG13 ILE 51 - HG12 ILE 27 far 0 63 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 100 0 - 6.6-11.0 HG2 LYS 63 - HD3 LYS 61 far 0 100 0 - 7.5-10.6 HG12 ILE 80 - HD2 LYS 94 far 0 73 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 85 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 73 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 47 0 - 8.6-10.1 QG2 THR 67 - HD2 LYS 94 far 0 73 0 - 8.9-10.8 HD3 LYS 86 - HD3 LYS 94 far 0 84 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 84 0 - 9.6-12.5 QG2 THR 67 - HD3 LYS 94 far 0 73 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (1.59, 1.68, 28.85 ppm; 2.40 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 63 + HD3 LYS 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 77 + HD2 LYS 77 OK 24 30 100 81 2.2-3.0 3.0=53, ~3267=13...(20) HG2 LYS 77 + HD2 LYS 77 OK 23 29 100 81 2.2-3.0 3.0=53, ~3267=13...(20) QB ALA 76 - HD2 LYS 77 far 3 51 5 - 3.3-6.5 HD2 LYS 63 - HD3 LYS 61 far 0 100 0 - 6.8-12.3 HD2 LYS 63 - HD2 LYS 61 far 0 100 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (1.68, 1.68, 28.85 ppm; diagonal): 11 out of 11 assignments used, quality = 1.00: * HD3 LYS 63 + HD3 LYS 63 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 94 + HD2 LYS 94 OK 91 91 - 100 HD3 LYS 94 + HD3 LYS 94 OK 91 91 - 100 HD2 LYS 44 + HD2 LYS 44 OK 75 75 - 100 HD3 LYS 44 + HD3 LYS 44 OK 75 75 - 100 HG12 ILE 27 + HG12 ILE 27 OK 41 41 - 100 HD3 LYS 45 + HD3 LYS 45 OK 40 40 - 100 HD2 LYS 77 + HD2 LYS 77 OK 36 36 - 100 HD2 LYS 45 + HD2 LYS 45 OK 33 33 - 100 Peak 2954 from cnoeabs.peaks (2.98, 1.68, 28.85 ppm; 2.70 A): 12 out of 21 assignments used, quality = 1.00: * HE2 LYS 63 + HD3 LYS 63 OK 95 100 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 63 + HD3 LYS 63 OK 95 100 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 94 + HD2 LYS 94 OK 89 92 100 98 2.2-3.0 3.0=76, 3.7/3881=15...(60) HE3 LYS 94 + HD3 LYS 94 OK 89 92 100 97 2.4-3.0 3.0=76, 3.7/3881=15...(59) HE2 LYS 94 + HD2 LYS 94 OK 89 92 100 97 2.4-3.0 3.0=76, 3.7/3881=15...(54) HE2 LYS 94 + HD3 LYS 94 OK 89 92 100 97 2.3-3.0 3.0=76, 3.7/3881=15...(53) HE3 LYS 61 + HD3 LYS 61 OK 66 70 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 66 70 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 43 45 100 94 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE3 LYS 45 + HD3 LYS 45 OK 43 45 100 94 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE2 LYS 45 + HD2 LYS 45 OK 39 41 100 95 2.4-3.0 3.0=74, 3.5/2284=14...(43) HE3 LYS 45 + HD2 LYS 45 OK 39 41 100 94 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE2 LYS 45 - HD3 LYS 44 far 3 62 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 62 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 62 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 62 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 71 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 100 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 100 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 100 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (2.98, 1.68, 28.85 ppm; 2.70 A): 12 out of 21 assignments used, quality = 1.00: HE2 LYS 63 + HD3 LYS 63 OK 95 100 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) * HE3 LYS 63 + HD3 LYS 63 OK 95 100 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE2 LYS 94 + HD2 LYS 94 OK 89 92 100 97 2.4-3.0 3.0=76, 3.7/3880=15...(54) HE2 LYS 94 + HD3 LYS 94 OK 89 92 100 97 2.3-3.0 3.0=76, 3.7/3881=15...(53) HE3 LYS 94 + HD2 LYS 94 OK 89 91 100 98 2.2-3.0 3.0=76, 3.7/3881=15...(60) HE3 LYS 94 + HD3 LYS 94 OK 89 91 100 97 2.4-3.0 3.0=76, 3.7/3881=15...(59) HE3 LYS 61 + HD3 LYS 61 OK 69 72 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 69 72 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 44 47 100 95 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE3 LYS 45 + HD3 LYS 45 OK 44 47 100 94 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE2 LYS 45 + HD2 LYS 45 OK 40 42 100 95 2.4-3.0 3.0=74, 3.5/2284=14...(43) HE3 LYS 45 + HD2 LYS 45 OK 40 42 100 95 2.3-3.0 3.0=74, 3.5/2284=14...(43) HE2 LYS 45 - HD3 LYS 44 far 3 63 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 63 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 63 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 63 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 73 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 100 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 100 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 100 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (4.27, 2.98, 41.66 ppm; 5.65 A): 6 out of 10 assignments used, quality = 1.00: * HA LYS 63 + HE2 LYS 63 OK 100 100 100 100 4.4-6.0 2892/3.0=90, 2893/3.0=88...(52) HA LYS 63 + HE3 LYS 63 OK 100 100 100 100 4.6-6.0 2892/3.0=90, 2893/3.0=88...(52) HA LYS 45 + HE2 LYS 45 OK 42 42 100 100 2.1-5.9 6.2=74, 2288/3.5=37...(30) HA LYS 45 + HE3 LYS 45 OK 42 42 100 100 2.7-6.0 6.2=74, 2288/3.5=37...(30) HA3 GLY 85 + HE2 LYS 94 OK 30 98 50 61 4.1-8.3 6644/6.5=42, 2947/3.0=19...(5) HA3 GLY 85 + HE3 LYS 94 OK 24 98 40 61 4.2-8.5 6644/6.5=42, 2947/3.0=19...(5) HA LYS 63 - HE3 LYS 61 poor 14 47 30 - 5.8-10.7 HA GLU 58 - HE3 LYS 63 far 0 99 0 - 8.0-10.5 HA GLU 58 - HE2 LYS 63 far 0 99 0 - 8.1-11.1 HA GLU 58 - HE3 LYS 61 far 0 46 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (1.88, 2.98, 41.66 ppm; 4.36 A): 2 out of 19 assignments used, quality = 1.00: * HB2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.8-4.9 4.8=76, 2902/3.0=75...(82) HB2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 3.8-5.0 4.8=76, 2902/3.0=75...(82) HB2 LYS 44 - HE2 LYS 45 poor 13 53 25 - 5.2-8.9 HB2 LEU 62 - HE3 LYS 61 poor 11 42 25 - 3.5-8.7 HB2 ARG 57 - HE3 LYS 63 far 9 94 10 - 5.6-8.3 HB3 LYS 44 - HE2 LYS 45 far 6 59 10 - 5.8-9.3 HB2 ARG 57 - HE2 LYS 63 far 5 95 5 - 5.4-9.8 HB3 LYS 44 - HE3 LYS 45 far 3 59 5 - 5.1-9.6 HB2 LYS 44 - HE3 LYS 45 far 3 53 5 - 5.3-9.9 HB3 ARG 57 - HE3 LYS 63 lone 0 94 40 1 5.3-7.0 HB3 ARG 57 - HE2 LYS 63 lone 0 95 25 1 4.9-8.1 HB2 PRO 92 - HE3 LYS 94 far 0 92 0 - 7.1-10.9 HB ILE 16 - HE3 LYS 94 far 0 75 0 - 7.6-12.3 HB2 PRO 92 - HE2 LYS 94 far 0 92 0 - 7.6-10.7 HB2 LEU 62 - HE2 LYS 63 far 0 97 0 - 7.8-10.1 HB2 LEU 62 - HE3 LYS 63 far 0 97 0 - 7.8-9.8 HB2 LYS 63 - HE3 LYS 61 far 0 47 0 - 8.1-12.9 HB ILE 16 - HE2 LYS 94 far 0 75 0 - 8.2-12.1 HB3 ARG 57 - HE3 LYS 61 far 0 41 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (1.53, 2.98, 41.66 ppm; 3.31 A): 8 out of 17 assignments used, quality = 1.00: * HB3 LYS 63 + HE2 LYS 63 OK 90 100 90 100 3.3-5.4 2912/3.0=47, 2913/3.0=43...(70) HB3 LYS 63 + HE3 LYS 63 OK 85 100 85 100 3.7-5.3 2912/3.0=47, 2913/3.0=43...(70) HG2 LYS 94 + HE3 LYS 94 OK 75 75 100 100 2.1-3.8 3.7=73, 3880/3.0=22...(65) HG2 LYS 94 + HE2 LYS 94 OK 75 75 100 99 2.1-3.7 3.7=73, 3881/3.0=22...(59) HB3 LYS 94 + HE2 LYS 94 OK 68 98 70 100 3.7-5.5 3877/3.7=51, 3887/3.7=51...(60) HG2 LYS 45 + HE2 LYS 45 OK 65 65 100 100 2.1-3.8 3.5=84, 2284/3.0=29...(68) HG2 LYS 45 + HE3 LYS 45 OK 65 65 100 100 2.2-4.2 3.5=84, 2284/3.0=29...(68) HB3 LYS 94 + HE3 LYS 94 OK 44 98 45 100 4.3-5.5 3877/3.7=51, 3887/3.7=51...(68) HG3 LYS 44 - HE3 LYS 45 far 2 46 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 0 46 0 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 61 far 0 47 0 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 100 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 100 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 98 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 98 0 - 7.5-8.9 HB3 LYS 63 - HE3 LYS 61 far 0 47 0 - 8.1-12.5 HG LEU 53 - HE3 LYS 63 far 0 57 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (1.43, 2.98, 41.66 ppm; 3.20 A): 8 out of 20 assignments used, quality = 1.00: * HG2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=78, 2922/3.0=29...(92) HG2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=78, 2922/3.0=29...(92) HG3 LYS 94 + HE3 LYS 94 OK 97 98 100 99 2.4-4.2 3.7=66, 3890/3.0=28...(57) HG3 LYS 94 + HE2 LYS 94 OK 97 98 100 99 2.3-4.0 3.7=66, 3891/3.0=28...(53) HG3 LYS 61 + HE3 LYS 61 OK 41 41 100 99 2.1-4.0 3.9=55, 2802/1.8=18...(74) HG2 LYS 61 + HE3 LYS 61 OK 40 41 100 99 2.1-3.7 3.9=55, 2802/1.8=18...(74) HG3 LYS 63 - HE3 LYS 61 far 0 47 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 96 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 94 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 47 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 95 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 96 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 84 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 85 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 84 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 85 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 84 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 84 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (1.43, 2.98, 41.66 ppm; 3.20 A): 8 out of 20 assignments used, quality = 1.00: HG2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=78, 2922/3.0=29...(92) * HG3 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=78, 2922/3.0=29...(92) HG2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=78, 2922/3.0=29...(92) HG3 LYS 94 + HE3 LYS 94 OK 97 98 100 99 2.4-4.2 3.7=66, 3890/3.0=28...(57) HG3 LYS 94 + HE2 LYS 94 OK 97 98 100 99 2.3-4.0 3.7=66, 3891/3.0=28...(53) HG3 LYS 61 + HE3 LYS 61 OK 41 41 100 99 2.1-4.0 3.9=55, 2802/1.8=18...(74) HG2 LYS 61 + HE3 LYS 61 OK 40 41 100 99 2.1-3.7 3.9=55, 2802/1.8=18...(74) HG3 LYS 63 - HE3 LYS 61 far 0 47 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 96 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 94 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 47 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 95 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 96 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 84 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 85 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 84 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 85 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 84 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 84 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (1.59, 2.98, 41.66 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 63 - HE3 LYS 61 far 0 47 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (1.68, 2.98, 41.66 ppm; 2.51 A): 12 out of 32 assignments used, quality = 1.00: HD2 LYS 94 + HE3 LYS 94 OK 94 99 100 94 2.2-3.0 3.0=61, 3880/3.7=13...(56) HD3 LYS 94 + HE3 LYS 94 OK 94 99 100 94 2.4-3.0 3.0=61, 3880/3.7=13...(56) HD3 LYS 94 + HE2 LYS 94 OK 94 99 100 94 2.3-3.0 3.0=61, 3880/3.7=13...(56) HD2 LYS 94 + HE2 LYS 94 OK 94 99 100 94 2.4-3.0 3.0=61, 3880/3.7=13...(56) * HD3 LYS 63 + HE2 LYS 63 OK 89 100 100 89 2.3-3.0 3.0=62, 2903/4.8=13...(31) HD3 LYS 63 + HE3 LYS 63 OK 89 100 100 89 2.2-3.0 3.0=62, 2903/4.8=13...(31) HD3 LYS 45 + HE3 LYS 45 OK 48 55 100 88 2.3-3.0 3.0=60, 2301/3.5=10...(40) HD3 LYS 45 + HE2 LYS 45 OK 48 55 100 88 2.3-3.0 3.0=60, 2301/3.5=10...(40) HD2 LYS 45 + HE3 LYS 45 OK 46 52 100 89 2.3-3.0 3.0=60, 2301/3.5=10...(44) HD2 LYS 45 + HE2 LYS 45 OK 46 52 100 89 2.4-3.0 3.0=60, 2301/3.5=10...(44) HD3 LYS 61 + HE3 LYS 61 OK 41 47 100 87 2.3-3.0 2.9=63, 2822/1.8=9...(34) HD2 LYS 61 + HE3 LYS 61 OK 41 47 100 87 2.5-3.0 2.9=63, 2822/1.8=9...(34) HB3 LYS 61 - HE3 LYS 61 poor 12 29 40 - 2.2-4.8 HD3 LYS 44 - HE2 LYS 45 far 4 75 5 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 75 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 100 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 75 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 75 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 100 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 76 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 47 0 - 6.3-13.6 HD2 LYS 61 - HE2 LYS 63 far 0 100 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 76 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 100 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 100 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 100 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 94 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 94 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.3-14.4 HG3 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2964 from cnoeabs.peaks (2.98, 2.98, 41.66 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 45 + HE3 LYS 45 OK 62 62 - 100 HE2 LYS 45 + HE2 LYS 45 OK 62 62 - 100 HE3 LYS 61 + HE3 LYS 61 OK 27 27 - 100 Peak 2965 from cnoeabs.peaks (2.98, 2.98, 41.66 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE3 LYS 45 + HE3 LYS 45 OK 63 63 - 100 HE2 LYS 45 + HE2 LYS 45 OK 63 63 - 100 HE3 LYS 61 + HE3 LYS 61 OK 28 28 - 100 Reference assignment not found: HE3 LYS 63 - HE2 LYS 63 Peak 2967 from cnoeabs.peaks (4.27, 2.98, 41.66 ppm; 5.65 A): 6 out of 10 assignments used, quality = 1.00: * HA LYS 63 + HE3 LYS 63 OK 100 100 100 100 4.6-6.0 2892/3.0=90, 2893/3.0=88...(52) HA LYS 63 + HE2 LYS 63 OK 100 100 100 100 4.4-6.0 2892/3.0=90, 2893/3.0=88...(52) HA LYS 45 + HE2 LYS 45 OK 43 44 100 100 2.1-5.9 6.2=74, 2288/3.5=37...(30) HA LYS 45 + HE3 LYS 45 OK 43 44 100 100 2.7-6.0 6.2=74, 2288/3.5=37...(30) HA3 GLY 85 + HE2 LYS 94 OK 30 98 50 61 4.1-8.3 6644/6.5=42, 2947/3.0=19...(5) HA3 GLY 85 + HE3 LYS 94 OK 24 98 40 61 4.2-8.5 6644/6.5=42, 2947/3.0=19...(5) HA LYS 63 - HE3 LYS 61 poor 15 50 30 - 5.8-10.7 HA GLU 58 - HE3 LYS 63 far 0 99 0 - 8.0-10.5 HA GLU 58 - HE2 LYS 63 far 0 99 0 - 8.1-11.1 HA GLU 58 - HE3 LYS 61 far 0 48 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (1.88, 2.98, 41.66 ppm; 4.36 A): 2 out of 19 assignments used, quality = 1.00: HB2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.8-4.9 4.8=76, 2902/3.0=75...(82) * HB2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 3.8-5.0 4.8=76, 2902/3.0=75...(82) HB2 LYS 44 - HE2 LYS 45 poor 14 55 25 - 5.2-8.9 HB2 LEU 62 - HE3 LYS 61 poor 11 45 25 - 3.5-8.7 HB2 ARG 57 - HE3 LYS 63 far 9 95 10 - 5.6-8.3 HB3 LYS 44 - HE2 LYS 45 far 6 61 10 - 5.8-9.3 HB2 ARG 57 - HE2 LYS 63 far 5 94 5 - 5.4-9.8 HB3 LYS 44 - HE3 LYS 45 far 3 61 5 - 5.1-9.6 HB2 LYS 44 - HE3 LYS 45 far 3 55 5 - 5.3-9.9 HB3 ARG 57 - HE3 LYS 63 lone 0 95 40 1 5.3-7.0 HB3 ARG 57 - HE2 LYS 63 lone 0 94 25 1 4.9-8.1 HB2 PRO 92 - HE3 LYS 94 far 0 92 0 - 7.1-10.9 HB ILE 16 - HE3 LYS 94 far 0 75 0 - 7.6-12.3 HB2 PRO 92 - HE2 LYS 94 far 0 93 0 - 7.6-10.7 HB2 LEU 62 - HE2 LYS 63 far 0 97 0 - 7.8-10.1 HB2 LEU 62 - HE3 LYS 63 far 0 97 0 - 7.8-9.8 HB2 LYS 63 - HE3 LYS 61 far 0 50 0 - 8.1-12.9 HB ILE 16 - HE2 LYS 94 far 0 75 0 - 8.2-12.1 HB3 ARG 57 - HE3 LYS 61 far 0 43 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (1.53, 2.98, 41.66 ppm; 3.31 A): 8 out of 17 assignments used, quality = 1.00: HB3 LYS 63 + HE2 LYS 63 OK 90 100 90 100 3.3-5.4 2912/3.0=47, 2913/3.0=43...(70) * HB3 LYS 63 + HE3 LYS 63 OK 85 100 85 100 3.7-5.3 2912/3.0=47, 2913/3.0=43...(70) HG2 LYS 94 + HE2 LYS 94 OK 75 75 100 99 2.1-3.7 3.7=73, 3881/3.0=22...(59) HG2 LYS 94 + HE3 LYS 94 OK 74 75 100 100 2.1-3.8 3.7=73, 3880/3.0=22...(65) HB3 LYS 94 + HE2 LYS 94 OK 69 98 70 100 3.7-5.5 3877/3.7=51, 3887/3.7=51...(60) HG2 LYS 45 + HE2 LYS 45 OK 67 67 100 100 2.1-3.8 3.5=84, 2284/3.0=29...(68) HG2 LYS 45 + HE3 LYS 45 OK 67 67 100 100 2.2-4.2 3.5=84, 2284/3.0=29...(68) HB3 LYS 94 + HE3 LYS 94 OK 44 98 45 100 4.3-5.5 3877/3.7=51, 3887/3.7=51...(68) HG3 LYS 44 - HE3 LYS 45 far 2 48 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 0 48 0 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 61 far 0 49 0 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 100 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 100 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 98 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 98 0 - 7.5-8.9 HB3 LYS 63 - HE3 LYS 61 far 0 50 0 - 8.1-12.5 HG LEU 53 - HE3 LYS 63 far 0 57 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (1.43, 2.98, 41.66 ppm; 3.20 A): 8 out of 20 assignments used, quality = 1.00: * HG2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=78, 2922/3.0=29...(92) HG2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=78, 2922/3.0=29...(92) HG3 LYS 94 + HE2 LYS 94 OK 97 98 100 99 2.3-4.0 3.7=66, 3890/3.0=28...(53) HG3 LYS 94 + HE3 LYS 94 OK 97 98 100 99 2.4-4.2 3.7=66, 3890/3.0=28...(57) HG3 LYS 61 + HE3 LYS 61 OK 44 44 100 99 2.1-4.0 3.9=55, 2802/1.8=18...(74) HG2 LYS 61 + HE3 LYS 61 OK 43 43 100 99 2.1-3.7 3.9=55, 2802/1.8=18...(74) HG3 LYS 63 - HE3 LYS 61 far 0 50 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 96 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 95 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 50 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 94 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 96 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 84 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 85 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 84 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 85 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 84 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 84 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (1.43, 2.98, 41.66 ppm; 3.20 A): 8 out of 20 assignments used, quality = 1.00: HG2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.0-4.0 3.5=78, 2922/3.0=29...(92) * HG3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.1-4.1 3.5=78, 2922/3.0=29...(92) HG2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.2-4.2 3.5=78, 2922/3.0=29...(92) HG3 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.5-4.0 3.5=78, 2922/3.0=29...(92) HG3 LYS 94 + HE2 LYS 94 OK 97 98 100 99 2.3-4.0 3.7=66, 3890/3.0=28...(53) HG3 LYS 94 + HE3 LYS 94 OK 97 98 100 99 2.4-4.2 3.7=66, 3890/3.0=28...(57) HG3 LYS 61 + HE3 LYS 61 OK 44 44 100 99 2.1-4.0 3.9=55, 2802/1.8=18...(74) HG2 LYS 61 + HE3 LYS 61 OK 43 43 100 99 2.1-3.7 3.9=55, 2802/1.8=18...(74) HG3 LYS 63 - HE3 LYS 61 far 0 50 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 96 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 95 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 50 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 94 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 96 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 84 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 85 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 84 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 85 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 84 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 84 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (1.59, 2.98, 41.66 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 63 + HE2 LYS 63 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 63 - HE3 LYS 61 far 0 50 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (1.68, 2.98, 41.66 ppm; 2.51 A): 12 out of 32 assignments used, quality = 1.00: HD3 LYS 94 + HE2 LYS 94 OK 94 100 100 94 2.3-3.0 3.0=61, 3880/3.7=13...(56) HD2 LYS 94 + HE2 LYS 94 OK 94 100 100 94 2.4-3.0 3.0=61, 3880/3.7=13...(56) HD2 LYS 94 + HE3 LYS 94 OK 94 99 100 94 2.2-3.0 3.0=61, 3880/3.7=13...(56) HD3 LYS 94 + HE3 LYS 94 OK 94 99 100 94 2.4-3.0 3.0=61, 3880/3.7=13...(56) HD3 LYS 63 + HE2 LYS 63 OK 89 100 100 89 2.3-3.0 3.0=62, 2903/4.8=13...(31) * HD3 LYS 63 + HE3 LYS 63 OK 89 100 100 89 2.2-3.0 3.0=62, 2903/4.8=13...(31) HD3 LYS 45 + HE2 LYS 45 OK 50 57 100 88 2.3-3.0 3.0=60, 2301/3.5=10...(40) HD3 LYS 45 + HE3 LYS 45 OK 50 57 100 88 2.3-3.0 3.0=60, 2301/3.5=10...(40) HD2 LYS 45 + HE2 LYS 45 OK 47 53 100 89 2.4-3.0 3.0=60, 2301/3.5=10...(44) HD2 LYS 45 + HE3 LYS 45 OK 47 53 100 89 2.3-3.0 3.0=60, 2301/3.5=10...(44) HD3 LYS 61 + HE3 LYS 61 OK 44 50 100 87 2.3-3.0 2.9=63, 2822/1.8=9...(34) HD2 LYS 61 + HE3 LYS 61 OK 44 50 100 87 2.5-3.0 2.9=63, 2822/1.8=9...(34) HB3 LYS 61 - HE3 LYS 61 poor 13 31 40 - 2.2-4.8 HD3 LYS 44 - HE2 LYS 45 far 4 77 5 - 4.0-10.9 HD2 LYS 44 - HE2 LYS 45 far 0 77 0 - 4.3-10.6 HG2 ARG 57 - HE3 LYS 63 far 0 100 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 77 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 77 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 100 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 76 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 50 0 - 6.3-13.6 HD2 LYS 61 - HE2 LYS 63 far 0 100 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 76 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 100 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 100 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 100 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 93 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 94 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 50 0 - 9.3-14.4 HG3 ARG 57 - HE3 LYS 61 far 0 50 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (2.98, 2.98, 41.66 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE2 LYS 45 + HE2 LYS 45 OK 64 64 - 100 HE3 LYS 45 + HE3 LYS 45 OK 64 64 - 100 HE3 LYS 61 + HE3 LYS 61 OK 29 29 - 100 Reference assignment not found: HE2 LYS 63 - HE3 LYS 63 Peak 2975 from cnoeabs.peaks (2.98, 2.98, 41.66 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 99 99 - 100 HE2 LYS 45 + HE2 LYS 45 OK 66 66 - 100 HE3 LYS 45 + HE3 LYS 45 OK 66 66 - 100 HE3 LYS 61 + HE3 LYS 61 OK 30 30 - 100 Peak 2976 from cnoeabs.peaks (8.33, 3.74, 46.08 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 64 + HA2 GLY 64 OK 100 100 100 100 2.3-2.9 3.0=100 H LYS 94 - HA2 GLY 64 far 0 73 0 - 8.4-9.7 H GLY 64 - HA2 GLY 60 far 0 45 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (3.74, 3.74, 46.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 64 + HA2 GLY 64 OK 100 100 - 100 HA2 GLY 60 + HA2 GLY 60 OK 29 29 - 100 Peak 2978 from cnoeabs.peaks (4.24, 3.74, 46.08 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 64 + HA2 GLY 64 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 58 - HA2 GLY 60 far 0 26 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (8.33, 4.24, 46.08 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 64 + HA3 GLY 64 OK 100 100 100 100 2.3-2.9 3.0=100 H LYS 94 - HA3 GLY 85 far 0 36 0 - 5.5-7.8 H LYS 94 - HA3 GLY 64 far 0 73 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (3.74, 4.24, 46.08 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 64 + HA3 GLY 64 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 20 - HA3 GLY 64 far 15 99 15 - 4.0-6.9 HA2 GLY 20 - HA3 GLY 85 far 0 56 0 - 7.6-11.1 HA VAL 30 - HA3 GLY 64 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (4.24, 4.24, 46.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 64 + HA3 GLY 64 OK 100 100 - 100 HA3 GLY 85 + HA3 GLY 85 OK 38 38 - 100 Peak 2982 from cnoeabs.peaks (7.15, 5.51, 52.75 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 65 + HA GLU 65 OK 100 100 100 100 2.9-2.9 3.0=100 QD TYR 54 + HA GLU 65 OK 62 63 100 98 4.6-5.4 4704/3.0=41, 4703/3.0=39...(14) Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (5.51, 5.51, 52.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + HA GLU 65 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (1.98, 5.51, 52.75 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 65 + HA GLU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 19 + HA GLU 65 OK 48 100 50 96 2.7-6.1 4.1/6005=41, 4738=36...(18) HB VAL 25 - HA GLU 65 far 0 90 0 - 6.6-7.6 HB2 GLU 23 - HA GLU 65 far 0 63 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (1.82, 5.51, 52.75 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 65 + HA GLU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 93 - HA GLU 65 far 0 90 0 - 6.2-7.1 HB2 LYS 94 - HA GLU 65 far 0 100 0 - 7.5-9.7 HG LEU 62 - HA GLU 65 far 0 95 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (2.19, 5.51, 52.75 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 65 + HA GLU 65 OK 100 100 100 100 2.1-3.7 3.9=88, 1.8/2987=45...(16) HB2 PHE 88 - HA GLU 65 far 0 92 0 - 7.8-9.2 HB VAL 30 - HA GLU 65 far 0 100 0 - 8.6-9.6 Violated in 2 structures by 0.00 A. Peak 2987 from cnoeabs.peaks (2.14, 5.51, 52.75 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 65 + HA GLU 65 OK 100 100 100 100 2.8-3.7 3.9=84, 1.8/2986=72...(15) HB2 GLN 19 + HA GLU 65 OK 68 73 95 97 3.4-5.1 2.9/6005=60, 3.0/4738=34...(17) Violated in 1 structures by 0.00 A. Peak 2988 from cnoeabs.peaks (7.15, 1.98, 33.99 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 65 + HB2 GLU 65 OK 100 100 100 100 2.4-3.8 3.7=100 QD TYR 54 + HB2 GLU 65 OK 63 63 100 100 2.7-5.0 2.5/6017=60, 4704/1.8=56...(14) Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (5.51, 1.98, 33.99 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + HB2 GLU 65 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (1.98, 1.98, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 65 + HB2 GLU 65 OK 100 100 - 100 Peak 2991 from cnoeabs.peaks (1.82, 1.98, 33.99 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 65 + HB2 GLU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 94 - HB2 GLU 65 far 0 100 0 - 7.0-11.3 HB ILE 93 - HB2 GLU 65 far 0 90 0 - 7.1-10.0 HG LEU 62 - HB2 GLU 65 far 0 95 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (2.19, 1.98, 33.99 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 65 + HB2 GLU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 88 - HB2 GLU 65 far 0 92 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (2.14, 1.98, 33.99 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 65 + HB2 GLU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 19 + HB2 GLU 65 OK 40 73 55 99 2.5-6.7 7176/3.0=33, ~6005=25...(28) Violated in 0 structures by 0.00 A. Peak 2994 from cnoeabs.peaks (7.15, 1.82, 33.99 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 65 + HB3 GLU 65 OK 100 100 100 100 2.9-3.9 3.7=100 QD TYR 54 + HB3 GLU 65 OK 63 63 100 100 2.8-4.0 2.5/5836=66, 4704=62...(14) Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (5.51, 1.82, 33.99 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + HB3 GLU 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2996 from cnoeabs.peaks (1.98, 1.82, 33.99 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 65 + HB3 GLU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 19 + HB3 GLU 65 OK 46 100 50 91 2.0-7.0 4738/3.0=25, 3002/3.0=22...(21) HB VAL 25 - HB3 GLU 65 far 0 90 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (1.82, 1.82, 33.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 65 + HB3 GLU 65 OK 100 100 - 100 Peak 2998 from cnoeabs.peaks (2.19, 1.82, 33.99 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 65 + HB3 GLU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 88 - HB3 GLU 65 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (2.14, 1.82, 33.99 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 65 + HB3 GLU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 19 + HB3 GLU 65 OK 58 73 80 99 2.8-6.2 7176/3.0=39, ~6005=31...(24) Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (7.15, 2.19, 36.27 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 65 + HG2 GLU 65 OK 100 100 100 100 2.0-4.2 897=100, 3.0/2986=82...(11) QD TYR 54 + HG2 GLU 65 OK 62 63 100 99 3.0-5.8 4704/3.0=49, 4703/3.0=48...(14) Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (5.51, 2.19, 36.27 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + HG2 GLU 65 OK 100 100 100 100 2.1-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (1.98, 2.19, 36.27 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 65 + HG2 GLU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 19 + HG2 GLU 65 OK 84 100 90 94 2.0-7.3 3.0/7176=39, ~6018=29...(18) HB VAL 25 - HG2 GLU 65 far 0 90 0 - 8.3-9.3 HB2 GLU 23 - HG2 GLU 65 far 0 63 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3003 from cnoeabs.peaks (1.82, 2.19, 36.27 ppm; 2.57 A): 2 out of 7 assignments used, quality = 0.95: * HB3 GLU 65 + HG2 GLU 65 OK 86 100 100 86 2.3-3.0 3.0=64, 3.0/2986=25...(10) HG2 GLU 87 + HG3 GLU 87 OK 67 67 100 100 1.8-1.8 1.8=100 HB2 LYS 94 - HG2 GLU 65 far 0 100 0 - 6.8-11.4 HB ILE 93 - HG2 GLU 65 far 0 90 0 - 6.9-10.3 HG LEU 62 - HG2 GLU 65 far 0 95 0 - 7.7-11.0 HB ILE 93 - HG3 GLU 87 far 0 84 0 - 8.0-9.3 HB2 LYS 61 - HG2 GLU 65 far 0 93 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (2.19, 2.19, 36.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 65 + HG2 GLU 65 OK 100 100 - 100 HG3 GLU 87 + HG3 GLU 87 OK 96 96 - 100 Peak 3005 from cnoeabs.peaks (2.14, 2.19, 36.27 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 65 + HG2 GLU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 19 + HG2 GLU 65 OK 47 73 75 85 2.0-6.1 2.9/6689=23, 7176=19...(21) Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (7.15, 2.14, 36.27 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 65 + HG3 GLU 65 OK 99 100 100 99 2.2-4.8 4.8=99 QD TYR 54 + HG3 GLU 65 OK 62 63 100 99 3.1-5.3 4704/3.0=50, 4703/3.0=49...(13) Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (5.51, 2.14, 36.27 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 65 + HG3 GLU 65 OK 100 100 100 100 2.8-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (1.98, 2.14, 36.27 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 65 + HG3 GLU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 19 + HG3 GLU 65 OK 58 100 60 97 1.9-6.5 1.8/6018=43, 3002/1.8=37...(19) HB VAL 25 - HG3 GLU 65 far 0 90 0 - 8.2-10.5 HB2 GLU 23 - HG3 GLU 65 far 0 63 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 3009 from cnoeabs.peaks (1.82, 2.14, 36.27 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 65 + HG3 GLU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 94 - HG3 GLU 65 far 0 100 0 - 7.2-11.3 HB ILE 93 - HG3 GLU 65 far 0 90 0 - 7.8-9.6 HG LEU 62 - HG3 GLU 65 far 0 95 0 - 8.1-11.5 HB2 LYS 61 - HG3 GLU 65 far 0 93 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (2.19, 2.14, 36.27 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 65 + HG3 GLU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 88 - HG3 GLU 65 far 0 92 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (2.14, 2.14, 36.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 65 + HG3 GLU 65 OK 100 100 - 100 Peak 3012 from cnoeabs.peaks (8.92, 5.59, 50.67 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 66 + HA ALA 66 OK 100 100 100 100 2.8-2.8 3.0=100 H VAL 18 + HA ALA 66 OK 75 90 100 83 4.4-5.2 4698/6076=31...(9) H SER 96 - HA ALA 66 far 0 99 0 - 9.3-10.0 H ASP 56 - HA ALA 66 far 0 78 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (5.59, 5.59, 50.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 66 + HA ALA 66 OK 100 100 - 100 Peak 3014 from cnoeabs.peaks (0.96, 5.59, 50.67 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 66 + HA ALA 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 27 - HA ALA 66 far 0 96 0 - 5.6-7.9 QG1 VAL 95 - HA ALA 66 far 0 83 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (8.92, 0.96, 23.80 ppm; 3.17 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 66 + QB ALA 66 OK 100 100 100 100 2.9-2.9 2.9=100 H VAL 18 + QB ALA 66 OK 75 90 100 83 4.1-4.6 4698/4.4=23, 3012/2.1=21...(13) H SER 96 + QG1 VAL 95 OK 59 59 100 99 1.9-2.2 451=76, 4391/3.2=48...(17) H VAL 18 + QG1 VAL 95 OK 42 51 100 82 4.1-4.5 4708=20, 634/4714=16...(16) H ALA 66 - QG1 VAL 95 far 0 62 0 - 6.4-7.0 H SER 96 - QB ALA 66 far 0 99 0 - 8.1-8.7 H ASP 56 - QB ALA 66 far 0 78 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3016 from cnoeabs.peaks (5.59, 0.96, 23.80 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 66 + QB ALA 66 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 66 - QG1 VAL 95 far 0 62 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (0.96, 0.96, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 66 + QB ALA 66 OK 100 100 - 100 QG1 VAL 95 + QG1 VAL 95 OK 45 45 - 100 Peak 3018 from cnoeabs.peaks (8.43, 5.75, 59.23 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H THR 67 + HA THR 67 OK 100 100 100 100 2.9-2.9 3.0=100 H THR 15 - HA THR 67 far 0 63 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (5.75, 5.75, 59.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 67 + HA THR 67 OK 100 100 - 100 Peak 3020 from cnoeabs.peaks (4.10, 5.75, 59.23 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 67 + HA THR 67 OK 100 100 100 100 2.3-2.6 3.0=100 HB THR 15 - HA THR 67 far 0 60 0 - 6.2-7.1 HB2 SER 96 - HA THR 67 far 0 99 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (1.45, 5.75, 59.23 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 67 + HA THR 67 OK 100 100 100 100 2.2-2.7 3027=100, 313/311=46...(21) HG13 ILE 51 - HA THR 67 far 0 85 0 - 5.3-7.8 HB ILE 51 - HA THR 67 far 0 100 0 - 7.3-7.7 HG12 ILE 80 - HA THR 67 far 0 100 0 - 8.3-10.1 QB ALA 31 - HA THR 67 far 0 97 0 - 8.4-9.0 HG3 LYS 94 - HA THR 67 far 0 97 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (8.43, 4.10, 70.88 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H THR 67 + HB THR 67 OK 100 100 100 100 3.7-3.8 3.9=100 H THR 15 - HB THR 67 far 0 63 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 3023 from cnoeabs.peaks (5.75, 4.10, 70.88 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 67 + HB THR 67 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (4.10, 4.10, 70.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 67 + HB THR 67 OK 100 100 - 100 Peak 3025 from cnoeabs.peaks (1.45, 4.10, 70.88 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 67 + HB THR 67 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 51 - HB THR 67 far 0 85 0 - 6.0-8.0 HB ILE 51 - HB THR 67 far 0 100 0 - 7.5-8.2 QB ALA 31 - HB THR 67 far 0 97 0 - 8.8-9.6 HG12 ILE 80 - HB THR 67 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (8.43, 1.45, 22.14 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H THR 67 + QG2 THR 67 OK 100 100 100 100 2.1-3.1 905=99, 3.0/3027=66...(17) H THR 15 - QG2 THR 67 far 0 63 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 3027 from cnoeabs.peaks (5.75, 1.45, 22.14 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 67 + QG2 THR 67 OK 100 100 100 100 2.2-2.7 3021=86, 311/313=41...(21) Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (4.10, 1.45, 22.14 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 67 + QG2 THR 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 15 - QG2 THR 67 far 0 60 0 - 4.7-5.5 HB2 SER 96 - QG2 THR 67 far 0 99 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.45, 1.45, 22.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 67 + QG2 THR 67 OK 100 100 - 100 Peak 3030 from cnoeabs.peaks (8.09, 4.25, 61.01 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + HA VAL 68 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (4.25, 4.25, 61.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 68 + HA VAL 68 OK 100 100 - 100 Peak 3032 from cnoeabs.peaks (1.35, 4.25, 61.01 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 68 + HA VAL 68 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (0.29, 4.25, 61.01 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 68 + HA VAL 68 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 21 - HA VAL 68 far 0 93 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3034 from cnoeabs.peaks (0.01, 4.25, 61.01 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + HA VAL 68 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (8.09, 1.35, 34.59 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + HB VAL 68 OK 100 100 100 100 2.5-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (4.25, 1.35, 34.59 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 68 + HB VAL 68 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 79 - HB VAL 68 far 0 78 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.35, 1.35, 34.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 68 + HB VAL 68 OK 100 100 - 100 Peak 3038 from cnoeabs.peaks (0.29, 1.35, 34.59 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 68 + HB VAL 68 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HB VAL 68 far 0 93 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (0.01, 1.35, 34.59 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + HB VAL 68 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (8.09, 0.29, 19.51 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 68 + QG2 VAL 68 OK 100 100 100 100 2.3-3.3 909=100, 908/2.1=76...(19) H ILE 39 - QG2 VAL 68 far 0 57 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (4.25, 0.29, 19.51 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 68 + QG2 VAL 68 OK 100 100 100 100 2.2-2.5 3.2=100 HA ALA 79 - QG2 VAL 68 far 0 78 0 - 7.1-8.4 HA ILE 37 - QG2 VAL 68 far 0 83 0 - 9.2-10.6 HA3 GLY 64 - QG2 VAL 68 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (1.35, 0.29, 19.51 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 68 + QG2 VAL 68 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 37 - QG2 VAL 68 far 0 99 0 - 8.1-9.8 HG12 ILE 93 - QG2 VAL 68 far 0 100 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (0.29, 0.29, 19.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 68 + QG2 VAL 68 OK 100 100 - 100 Peak 3044 from cnoeabs.peaks (0.01, 0.29, 19.51 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + QG2 VAL 68 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (8.09, 0.01, 20.65 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 68 + QG1 VAL 68 OK 100 100 100 100 3.8-4.0 4.0=100 H ILE 39 - QG1 VAL 68 far 0 57 0 - 7.2-7.9 H SER 75 - QG1 VAL 68 far 0 68 0 - 7.6-8.9 H ASN 13 - QG1 VAL 68 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (4.25, 0.01, 20.65 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 68 + QG1 VAL 68 OK 100 100 100 100 2.1-2.5 3.2=100 HA ALA 79 - QG1 VAL 68 far 0 78 0 - 6.3-8.3 HA ILE 37 - QG1 VAL 68 far 0 83 0 - 8.1-9.7 HD2 PRO 73 - QG1 VAL 68 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3047 from cnoeabs.peaks (1.35, 0.01, 20.65 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 68 + QG1 VAL 68 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 37 - QG1 VAL 68 far 0 99 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (0.29, 0.01, 20.65 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 68 + QG1 VAL 68 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 21 - QG1 VAL 68 far 0 93 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (0.01, 0.01, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 68 + QG1 VAL 68 OK 100 100 - 100 Peak 3050 from cnoeabs.peaks (7.68, 5.24, 57.27 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + HA SER 69 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (5.24, 5.24, 57.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 69 + HA SER 69 OK 100 100 - 100 Peak 3052 from cnoeabs.peaks (3.70, 5.24, 57.27 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 69 + HA SER 69 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (3.63, 5.24, 57.27 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 69 + HA SER 69 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (7.68, 3.70, 64.22 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + HB2 SER 69 OK 100 100 100 100 2.9-3.8 913=100, 914/1.8=88...(11) Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (5.24, 3.70, 64.22 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 69 + HB2 SER 69 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (3.70, 3.70, 64.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 69 + HB2 SER 69 OK 100 100 - 100 Peak 3057 from cnoeabs.peaks (3.63, 3.70, 64.22 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 69 + HB2 SER 69 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (7.68, 3.63, 64.22 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H SER 69 + HB3 SER 69 OK 100 100 100 100 2.5-3.0 914=100, 913/1.8=78...(12) HD21 ASN 43 - HB3 SER 69 far 0 63 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (5.24, 3.63, 64.22 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 69 + HB3 SER 69 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (3.70, 3.63, 64.22 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 69 + HB3 SER 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 42 - HB3 SER 69 far 0 57 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3061 from cnoeabs.peaks (3.63, 3.63, 64.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 69 + HB3 SER 69 OK 100 100 - 100 Peak 3062 from cnoeabs.peaks (8.96, 4.82, 58.05 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 70 + HA PHE 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (4.82, 4.82, 58.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 70 + HA PHE 70 OK 100 100 - 100 Peak 3064 from cnoeabs.peaks (3.44, 4.82, 58.05 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 70 + HA PHE 70 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PHE 34 + HA PHE 70 OK 79 81 100 98 6.0-6.9 5447/5429=86...(7) Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (2.78, 4.82, 58.05 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + HA PHE 70 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 34 - HA PHE 70 far 5 99 5 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 3069 from cnoeabs.peaks (7.05, 4.82, 58.05 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + HA PHE 70 OK 100 100 100 100 2.9-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (8.96, 3.44, 41.65 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 70 + HB2 PHE 70 OK 100 100 100 100 3.5-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (4.82, 3.44, 41.65 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 70 + HB2 PHE 70 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (3.44, 3.44, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 70 + HB2 PHE 70 OK 100 100 - 100 Peak 3073 from cnoeabs.peaks (2.78, 3.44, 41.65 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + HB2 PHE 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 34 - HB2 PHE 70 far 0 99 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (6.97, 3.44, 41.65 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 70 + HB2 PHE 70 OK 100 100 100 100 4.4-4.4 4.4=100 QE PHE 83 - HB2 PHE 70 far 0 89 0 - 7.7-9.4 HZ PHE 83 - HB2 PHE 70 far 0 85 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3077 from cnoeabs.peaks (7.05, 3.44, 41.65 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + HB2 PHE 70 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (8.96, 2.78, 41.65 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 70 + HB3 PHE 70 OK 100 100 100 100 2.3-2.6 4.1=100 H VAL 18 - HB3 ASP 84 far 0 65 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3079 from cnoeabs.peaks (4.82, 2.78, 41.65 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 70 + HB3 PHE 70 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 51 - HB3 PHE 70 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (3.44, 2.78, 41.65 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 70 + HB3 PHE 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 80 + HB3 ASP 84 OK 49 80 65 95 2.4-5.0 3.2/6518=38, 6515/1.8=31...(12) HB2 PHE 83 - HB3 ASP 84 far 0 97 0 - 5.6-6.6 HB2 PHE 34 - HB3 PHE 70 far 0 81 0 - 6.8-7.3 HA ILE 80 - HB3 PHE 70 far 0 83 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (2.78, 2.78, 41.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + HB3 PHE 70 OK 100 100 - 100 HB3 ASP 84 + HB3 ASP 84 OK 99 99 - 100 Peak 3084 from cnoeabs.peaks (6.97, 2.78, 41.65 ppm; 5.09 A): 1 out of 6 assignments used, quality = 1.00: * QE PHE 70 + HB3 PHE 70 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 83 - HB3 PHE 70 far 0 89 0 - 7.8-9.7 QE PHE 83 - HB3 ASP 84 far 0 86 0 - 7.8-8.2 QE PHE 70 - HB3 ASP 84 far 0 99 0 - 9.0-10.9 HZ PHE 83 - HB3 PHE 70 far 0 85 0 - 9.2-11.8 HZ PHE 83 - HB3 ASP 84 far 0 82 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3085 from cnoeabs.peaks (7.05, 2.78, 41.65 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + HB3 PHE 70 OK 100 100 100 100 2.4-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (3.44, 6.97, 130.95 ppm; 5.15 A): 7 out of 12 assignments used, quality = 1.00: * HB2 PHE 70 + QE PHE 70 OK 100 100 100 100 4.4-4.4 4.4=100 HB2 PHE 34 + QE PHE 70 OK 80 80 100 100 2.0-3.0 4773/2.2=75, ~4774=73...(29) HB2 PHE 83 + QE PHE 83 OK 76 76 100 100 4.4-4.5 4.4=100 HB2 SER 89 + QE PHE 88 OK 64 64 100 100 3.0-4.3 4740/2.2=96, 6729=70...(11) HB2 PHE 34 + QE PHE 83 OK 56 56 100 100 2.7-3.9 ~4813=62, ~4804=53...(22) HA ILE 80 + QE PHE 83 OK 52 58 100 89 5.6-6.4 4491/4.4=54, 3352/2.2=36...(10) HA ILE 80 + QE PHE 70 OK 25 82 40 77 6.0-7.2 3.8/6536=35...(11) HB2 PHE 83 - QE PHE 88 poor 14 71 20 - 6.3-9.0 HB2 PHE 34 - QE PHE 88 far 0 52 0 - 6.7-8.8 HB2 PHE 83 - QE PHE 70 far 0 99 0 - 7.5-8.7 HB2 PHE 70 - QE PHE 83 far 0 78 0 - 7.7-9.4 HA ILE 80 - QE PHE 88 far 0 54 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (2.78, 6.97, 130.95 ppm; 5.45 A): 4 out of 10 assignments used, quality = 1.00: * HB3 PHE 70 + QE PHE 70 OK 100 100 100 100 4.4-4.5 4.4=100 HB3 PHE 34 + QE PHE 70 OK 98 98 100 100 3.2-4.3 5175/2.2=96, ~4773=85...(27) HB3 PHE 34 + QE PHE 83 OK 75 75 100 100 4.0-4.9 ~4813=68, ~4804=59...(23) HB3 PHE 34 + QE PHE 88 OK 40 70 80 71 5.7-7.9 ~4819=31, 2.4/4675=22...(7) HB2 ASP 32 - QE PHE 88 poor 11 46 55 43 6.0-7.5 4.5/5139=42 HB3 PHE 70 - QE PHE 83 far 0 78 0 - 7.8-9.7 HB3 ASP 84 - QE PHE 83 far 0 78 0 - 7.8-8.2 HB3 ASP 84 - QE PHE 70 far 0 100 0 - 9.0-10.9 HB2 ASP 32 - QE PHE 83 far 0 50 0 - 9.4-10.1 HB2 ASP 32 - QE PHE 70 far 0 72 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3100 from cnoeabs.peaks (6.97, 6.97, 130.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QE PHE 70 + QE PHE 70 OK 100 100 - 100 QE PHE 83 + QE PHE 83 OK 63 63 - 100 QE PHE 88 + QE PHE 88 OK 57 57 - 100 Peak 3101 from cnoeabs.peaks (7.05, 6.97, 130.95 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * QD PHE 70 + QE PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 91 - QE PHE 88 far 8 52 15 - 4.0-7.6 QD PHE 70 - QE PHE 83 far 0 78 0 - 5.5-7.0 HZ3 TRP 82 - QE PHE 83 far 0 65 0 - 7.6-7.9 HZ3 TRP 82 - QE PHE 70 far 0 89 0 - 9.6-11.0 QD PHE 70 - QE PHE 88 far 0 73 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (8.96, 7.05, 131.38 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 70 + QD PHE 70 OK 100 100 100 100 1.9-2.4 4.6=100 H VAL 18 - QD PHE 70 far 0 68 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (3.44, 7.05, 131.38 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 70 + QD PHE 70 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 PHE 34 + QD PHE 70 OK 80 80 100 100 4.3-4.8 5447/5403=70...(19) HA ILE 80 - QD PHE 70 far 0 82 0 - 7.6-8.6 HB2 PHE 83 - QD PHE 70 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (2.78, 7.05, 131.38 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + QD PHE 70 OK 100 100 100 100 2.4-2.7 2.5=100 HB3 PHE 34 + QD PHE 70 OK 98 98 100 100 5.2-5.8 5175/4576=72...(17) Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (6.97, 7.05, 131.38 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * QE PHE 70 + QD PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 83 - QD PHE 70 far 0 88 0 - 5.5-7.0 HZ PHE 83 - QD PHE 70 far 0 84 0 - 6.4-8.6 HD21 ASN 52 - QD PHE 70 far 0 84 0 - 8.3-12.8 QE PHE 88 - QD PHE 70 far 0 86 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3109 from cnoeabs.peaks (7.05, 7.05, 131.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + QD PHE 70 OK 100 100 - 100 Peak 3110 from cnoeabs.peaks (8.45, 4.41, 57.16 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 71 + HA ASP 71 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 72 + HA ASP 71 OK 65 65 100 99 3.5-3.5 3.6=97, 333/3.0=32...(11) H THR 42 - HA ASP 71 far 0 81 0 - 5.5-6.3 H THR 15 - HA ASP 71 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3111 from cnoeabs.peaks (4.41, 4.41, 57.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 71 + HA ASP 71 OK 100 100 - 100 Peak 3112 from cnoeabs.peaks (2.59, 4.41, 57.16 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 71 + HA ASP 71 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3113 from cnoeabs.peaks (2.38, 4.41, 57.16 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 71 + HA ASP 71 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 MET 50 - HA ASP 71 far 0 100 0 - 7.4-9.2 HG2 PRO 73 - HA ASP 71 far 0 83 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (8.45, 2.59, 41.97 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 71 + HB2 ASP 71 OK 100 100 100 100 2.5-2.7 925=100, 926/1.8=83...(16) H ASP 72 + HB2 ASP 71 OK 62 65 100 95 2.6-2.9 333=52, 334/1.8=37...(13) H THR 42 - HB2 ASP 71 far 0 81 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (4.41, 2.59, 41.97 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 71 + HB2 ASP 71 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 73 - HB2 ASP 71 far 0 90 0 - 7.8-7.9 HA PRO 74 - HB2 ASP 71 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3116 from cnoeabs.peaks (2.59, 2.59, 41.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 71 + HB2 ASP 71 OK 100 100 - 100 Peak 3117 from cnoeabs.peaks (2.38, 2.59, 41.97 ppm; 2.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 71 + HB2 ASP 71 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 73 - HB2 ASP 71 far 0 83 0 - 8.7-8.8 HB3 PRO 74 - HB2 ASP 71 far 0 100 0 - 9.4-9.8 HG3 MET 50 - HB2 ASP 71 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3118 from cnoeabs.peaks (8.45, 2.38, 41.97 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 71 + HB3 ASP 71 OK 100 100 100 100 2.4-2.6 926=100, 925/1.8=67...(19) H ASP 72 + HB3 ASP 71 OK 60 65 100 91 3.8-4.0 334=37, 333/1.8=35...(13) H THR 42 - HB3 ASP 71 far 0 81 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (4.41, 2.38, 41.97 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 71 + HB3 ASP 71 OK 100 100 100 100 2.5-2.5 3.0=100 HA PRO 73 - HB3 ASP 71 far 0 90 0 - 8.7-8.9 HA MET 50 - HB3 ASP 71 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (2.59, 2.38, 41.97 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 71 + HB3 ASP 71 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3121 from cnoeabs.peaks (2.38, 2.38, 41.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 71 + HB3 ASP 71 OK 100 100 - 100 Peak 3122 from cnoeabs.peaks (8.48, 5.39, 50.28 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 72 + HA ASP 72 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 71 + HA ASP 72 OK 44 65 100 68 5.2-5.4 3.9/6277=26, 3.0/6284=23...(6) H THR 15 - HA ASP 72 far 0 78 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (5.39, 5.39, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 72 + HA ASP 72 OK 100 100 - 100 Peak 3124 from cnoeabs.peaks (2.82, 5.39, 50.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 72 + HA ASP 72 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (2.72, 5.39, 50.28 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 72 + HA ASP 72 OK 100 100 100 100 2.3-2.3 3.0=100 HB3 ASN 13 - HA ASP 72 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3126 from cnoeabs.peaks (8.48, 2.82, 42.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 72 + HB2 ASP 72 OK 100 100 100 100 2.9-3.0 929=100, 3130/1.8=75...(9) H ASP 71 - HB2 ASP 72 far 3 65 5 - 5.3-5.7 H THR 15 - HB2 ASP 72 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (5.39, 2.82, 42.63 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 72 + HB2 ASP 72 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (2.82, 2.82, 42.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 72 + HB2 ASP 72 OK 100 100 - 100 Peak 3129 from cnoeabs.peaks (2.72, 2.82, 42.63 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 72 + HB2 ASP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 13 - HB2 ASP 72 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3130 from cnoeabs.peaks (8.48, 2.72, 42.63 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: * H ASP 72 + HB3 ASP 72 OK 99 100 100 99 3.7-3.9 929/1.8=85, 4.1=82...(7) H ASP 71 - HB3 ASP 72 far 0 65 0 - 6.3-6.5 H THR 15 - HB3 ASP 72 far 0 78 0 - 9.7-10.7 Violated in 7 structures by 0.01 A. Peak 3131 from cnoeabs.peaks (5.39, 2.72, 42.63 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 72 + HB3 ASP 72 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (2.82, 2.72, 42.63 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 72 + HB3 ASP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (2.72, 2.72, 42.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 72 + HB3 ASP 72 OK 100 100 - 100 Peak 3134 from cnoeabs.peaks (4.40, 4.28, 50.80 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HD2 PRO 73 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 71 - HD2 PRO 73 poor 13 90 25 56 6.0-6.4 4294/4.8=31...(4) HA PRO 74 - HD2 PRO 73 far 0 99 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (2.16, 4.28, 50.80 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HD2 PRO 73 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (2.30, 4.28, 50.80 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HD2 PRO 73 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (2.36, 4.28, 50.80 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 73 + HD2 PRO 73 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 74 - HD2 PRO 73 far 0 78 0 - 6.3-6.4 HB3 ASP 71 - HD2 PRO 73 far 0 83 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (1.95, 4.28, 50.80 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 73 + HD2 PRO 73 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LYS 77 - HD2 PRO 73 far 0 63 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 3139 from cnoeabs.peaks (4.28, 4.28, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HD2 PRO 73 OK 100 100 - 100 Peak 3140 from cnoeabs.peaks (3.88, 4.28, 50.80 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HD2 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 75 - HD2 PRO 73 far 0 100 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 3141 from cnoeabs.peaks (4.40, 3.88, 50.80 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HD3 PRO 73 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 74 + HD3 PRO 73 OK 94 99 100 95 5.4-5.4 3.6/6323=68, 3169/2.3=41...(6) HA ASP 71 - HD3 PRO 73 far 0 90 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 3142 from cnoeabs.peaks (2.16, 3.88, 50.80 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HD3 PRO 73 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 12 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (2.30, 3.88, 50.80 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HD3 PRO 73 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (2.36, 3.88, 50.80 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 73 + HD3 PRO 73 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 74 + HD3 PRO 73 OK 78 78 100 99 4.9-4.9 3.0/6323=54, ~6333=36...(20) HB3 ASP 71 - HD3 PRO 73 far 0 83 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (1.95, 3.88, 50.80 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 73 + HD3 PRO 73 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LYS 77 - HD3 PRO 73 far 0 63 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (4.28, 3.88, 50.80 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HD3 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (3.88, 3.88, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 73 + HD3 PRO 73 OK 100 100 - 100 Peak 3148 from cnoeabs.peaks (4.40, 4.40, 66.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 73 + HA PRO 73 OK 100 100 - 100 Peak 3149 from cnoeabs.peaks (2.16, 4.40, 66.80 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HA PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3150 from cnoeabs.peaks (2.30, 4.40, 66.80 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HA PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (2.36, 4.40, 66.80 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 73 + HA PRO 73 OK 100 100 100 100 3.9-3.9 3.8=81, 1.8/3152=70...(19) HB3 PRO 74 - HA PRO 73 far 0 78 0 - 6.1-6.1 HB3 ASP 71 - HA PRO 73 far 0 83 0 - 8.7-8.9 Violated in 20 structures by 0.27 A. Peak 3152 from cnoeabs.peaks (1.95, 4.40, 66.80 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 73 + HA PRO 73 OK 100 100 100 100 4.0-4.0 3.8=88, 1.8/3151=76...(17) HB2 LYS 77 - HA PRO 73 far 0 63 0 - 5.4-8.3 Violated in 20 structures by 0.34 A. Peak 3153 from cnoeabs.peaks (4.28, 4.40, 66.80 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HA PRO 73 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (3.88, 4.40, 66.80 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HA PRO 73 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 75 + HA PRO 73 OK 54 100 65 84 5.4-6.8 6362/6305=41...(5) Violated in 0 structures by 0.00 A. Peak 3155 from cnoeabs.peaks (4.40, 2.16, 29.26 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HB2 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 74 + HB2 PRO 73 OK 38 99 60 64 4.2-5.7 3199/2.3=33, 3141/3.0=24...(4) HA ASP 71 - HB2 PRO 73 far 0 90 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (2.16, 2.16, 29.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HB2 PRO 73 OK 100 100 - 100 Peak 3157 from cnoeabs.peaks (2.30, 2.16, 29.26 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HB2 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3158 from cnoeabs.peaks (2.36, 2.16, 29.26 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 73 + HB2 PRO 73 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 74 - HB2 PRO 73 far 0 78 0 - 5.1-6.4 HB3 ASP 71 - HB2 PRO 73 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (4.28, 2.16, 29.26 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HB2 PRO 73 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (3.88, 2.16, 29.26 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HB2 PRO 73 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 SER 75 - HB2 PRO 73 far 0 100 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 3162 from cnoeabs.peaks (4.40, 2.30, 29.26 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HB3 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 74 + HB3 PRO 73 OK 24 99 40 61 4.2-5.7 3199/2.3=30, 3141/3.0=20...(4) HA ASP 71 - HB3 PRO 73 far 0 90 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 3163 from cnoeabs.peaks (2.16, 2.30, 29.26 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HB3 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (2.30, 2.30, 29.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HB3 PRO 73 OK 100 100 - 100 Peak 3165 from cnoeabs.peaks (2.36, 2.30, 29.26 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 73 + HB3 PRO 73 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 74 - HB3 PRO 73 far 0 78 0 - 5.1-6.4 HB3 ASP 71 - HB3 PRO 73 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3166 from cnoeabs.peaks (1.95, 2.30, 29.26 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 73 + HB3 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 77 - HB3 PRO 73 far 3 63 5 - 5.3-9.5 Violated in 0 structures by 0.00 A. Peak 3167 from cnoeabs.peaks (4.28, 2.30, 29.26 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HB3 PRO 73 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3168 from cnoeabs.peaks (3.88, 2.30, 29.26 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HB3 PRO 73 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 SER 75 - HB3 PRO 73 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 3169 from cnoeabs.peaks (4.40, 2.36, 28.04 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HG2 PRO 73 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 74 + HG2 PRO 73 OK 96 99 100 97 4.3-4.3 4.5/3151=49, 3.6/6315=46...(11) HA ASP 71 - HG2 PRO 73 far 0 90 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (2.16, 2.36, 28.04 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HG2 PRO 73 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3171 from cnoeabs.peaks (2.30, 2.36, 28.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HG2 PRO 73 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (2.36, 2.36, 28.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 73 + HG2 PRO 73 OK 100 100 - 100 Peak 3173 from cnoeabs.peaks (1.95, 2.36, 28.04 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 73 + HG2 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 77 - HG2 PRO 73 far 0 63 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (4.28, 2.36, 28.04 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HG2 PRO 73 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3175 from cnoeabs.peaks (3.88, 2.36, 28.04 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HG2 PRO 73 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 75 - HG2 PRO 73 far 0 100 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 3176 from cnoeabs.peaks (4.40, 1.95, 28.04 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 73 + HG3 PRO 73 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 74 - HG3 PRO 73 far 0 99 0 - 5.9-5.9 HA ASP 71 - HG3 PRO 73 far 0 90 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 3177 from cnoeabs.peaks (2.16, 1.95, 28.04 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 73 + HG3 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (2.30, 1.95, 28.04 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 73 + HG3 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3179 from cnoeabs.peaks (2.36, 1.95, 28.04 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 73 + HG3 PRO 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 74 - HG3 PRO 73 far 0 78 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 3180 from cnoeabs.peaks (1.95, 1.95, 28.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 73 + HG3 PRO 73 OK 100 100 - 100 Peak 3181 from cnoeabs.peaks (4.28, 1.95, 28.04 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 73 + HG3 PRO 73 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (3.88, 1.95, 28.04 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 73 + HG3 PRO 73 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 75 - HG3 PRO 73 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 3183 from cnoeabs.peaks (4.40, 3.69, 50.29 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 74 + HD2 PRO 74 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 73 + HD2 PRO 74 OK 99 99 100 100 4.1-4.1 2.5=100 HA THR 42 - HD3 PRO 49 poor 18 46 45 89 5.0-5.5 5631/3.6=49, ~5497=33...(10) HA MET 50 - HD3 PRO 49 far 0 47 0 - 6.0-6.9 HB THR 46 - HD3 PRO 49 far 0 64 0 - 6.6-9.3 HA SER 29 - HD3 PRO 49 far 0 53 0 - 8.3-10.5 HA ASP 71 - HD2 PRO 74 far 0 98 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (1.84, 3.69, 50.29 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 74 + HD2 PRO 74 OK 100 100 100 100 3.9-3.9 3.0=100 HB ILE 27 + HD3 PRO 49 OK 24 35 70 100 4.2-6.8 2.1/4945=52, ~5646=50...(14) HB ILE 39 - HD2 PRO 74 far 0 92 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3185 from cnoeabs.peaks (2.38, 3.69, 50.29 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 74 + HD2 PRO 74 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 73 + HD2 PRO 74 OK 78 78 100 100 1.5-1.5 2.3/6333=66, 1.8/6318=61...(17) HG3 GLN 48 + HD3 PRO 49 OK 21 33 65 99 4.0-5.7 3.0/5600=49, ~5605=41...(18) HG3 MET 50 - HD3 PRO 49 far 0 70 0 - 7.0-8.5 HB3 ASP 71 - HD2 PRO 74 far 0 100 0 - 9.4-9.4 HB3 ASP 71 - HD3 PRO 49 far 0 70 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (2.10, 3.69, 50.29 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 74 + HD2 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 28 - HD3 PRO 49 far 0 35 0 - 5.8-8.3 HB3 LYS 77 - HD2 PRO 74 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 3187 from cnoeabs.peaks (1.98, 3.69, 50.29 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 74 + HD2 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 49 + HD3 PRO 49 OK 53 53 100 100 2.3-3.0 2.3=100 HB3 GLU 28 - HD3 PRO 49 far 10 68 15 - 4.6-7.1 HB2 LYS 77 - HD2 PRO 74 far 0 99 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (3.69, 3.69, 50.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 74 + HD2 PRO 74 OK 100 100 - 100 HD3 PRO 49 + HD3 PRO 49 OK 49 49 - 100 Peak 3189 from cnoeabs.peaks (3.47, 3.69, 50.29 ppm; 2.88 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HD2 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 14 - HD2 PRO 74 far 0 83 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 3190 from cnoeabs.peaks (4.40, 3.47, 50.29 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 74 + HD3 PRO 74 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 73 + HD3 PRO 74 OK 99 99 100 100 3.6-3.6 2.5=100 HA ASP 71 - HD3 PRO 74 far 0 98 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (1.84, 3.47, 50.29 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 74 + HD3 PRO 74 OK 100 100 100 100 4.0-4.0 3.0=100 HB ILE 39 - HD3 PRO 74 far 0 92 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (2.38, 3.47, 50.29 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 74 + HD3 PRO 74 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 73 + HD3 PRO 74 OK 78 78 100 100 2.9-2.9 2.3/6323=69, 2.3/6340=65...(17) HB3 ASP 71 - HD3 PRO 74 far 0 100 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (2.10, 3.47, 50.29 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 74 + HD3 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LYS 77 - HD3 PRO 74 far 0 100 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (1.98, 3.47, 50.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + HD3 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 77 - HD3 PRO 74 far 0 99 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 3195 from cnoeabs.peaks (3.69, 3.47, 50.29 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + HD3 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (3.47, 3.47, 50.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 74 + HD3 PRO 74 OK 100 100 - 100 Peak 3197 from cnoeabs.peaks (4.40, 4.40, 65.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 74 + HA PRO 74 OK 100 100 - 100 Peak 3198 from cnoeabs.peaks (1.84, 4.40, 65.89 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 74 + HA PRO 74 OK 100 100 100 100 2.7-2.7 2.3=100 HB ILE 37 - HA PRO 74 far 0 87 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (2.38, 4.40, 65.89 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 74 + HA PRO 74 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 73 + HA PRO 74 OK 60 78 100 77 4.3-4.3 6315/3.6=16, 3151/4.5=14...(11) Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (2.10, 4.40, 65.89 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.98: * HG2 PRO 74 + HA PRO 74 OK 93 100 100 93 3.9-4.0 3.8=73, 1.8/3201=45...(6) HB3 LYS 77 + HA PRO 74 OK 70 100 75 93 4.2-5.5 941/4452=47, 1.8/4454=45...(8) Violated in 20 structures by 0.25 A. Peak 3201 from cnoeabs.peaks (1.98, 4.40, 65.89 ppm; 3.16 A): 2 out of 2 assignments used, quality = 0.93: * HG3 PRO 74 + HA PRO 74 OK 81 100 100 81 3.9-4.0 3.8=55, 1.8/3200=35...(5) HB2 LYS 77 + HA PRO 74 OK 62 99 70 89 3.1-5.6 940/4452=39, 4454=37...(9) Violated in 15 structures by 0.25 A. Peak 3202 from cnoeabs.peaks (3.69, 4.40, 65.89 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + HA PRO 74 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3203 from cnoeabs.peaks (3.47, 4.40, 65.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HA PRO 74 OK 100 100 100 100 4.1-4.1 3.6=100 HB2 ASN 14 - HA PRO 74 far 0 83 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (4.40, 1.84, 30.96 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 74 + HB2 PRO 74 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 73 - HB2 PRO 74 far 0 99 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (1.84, 1.84, 30.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 74 + HB2 PRO 74 OK 100 100 - 100 Peak 3206 from cnoeabs.peaks (2.38, 1.84, 30.96 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 74 + HB2 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 73 - HB2 PRO 74 far 0 78 0 - 5.2-5.2 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (2.10, 1.84, 30.96 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 74 + HB2 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LYS 77 - HB2 PRO 74 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.98, 1.84, 30.96 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + HB2 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 77 - HB2 PRO 74 far 0 99 0 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (3.69, 1.84, 30.96 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + HB2 PRO 74 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (3.47, 1.84, 30.96 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HB2 PRO 74 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 ASN 14 - HB2 PRO 74 far 0 83 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (4.40, 2.38, 30.96 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 74 + HB3 PRO 74 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 73 - HB3 PRO 74 far 0 99 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.84, 2.38, 30.96 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 74 + HB3 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 39 - HB3 PRO 74 far 0 92 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (2.38, 2.38, 30.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 74 + HB3 PRO 74 OK 100 100 - 100 Peak 3214 from cnoeabs.peaks (2.10, 2.38, 30.96 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 74 + HB3 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LYS 77 - HB3 PRO 74 far 0 100 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (1.98, 2.38, 30.96 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + HB3 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 77 - HB3 PRO 74 far 0 99 0 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (3.69, 2.38, 30.96 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + HB3 PRO 74 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (3.47, 2.38, 30.96 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HB3 PRO 74 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 ASN 14 - HB3 PRO 74 far 0 83 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (4.40, 2.10, 28.21 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 74 + HG2 PRO 74 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 73 + HG2 PRO 74 OK 62 99 70 90 5.5-6.0 4.6=72, 4.5/3200=27...(5) HA ASP 71 - HG2 PRO 74 far 0 98 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.84, 2.10, 28.21 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 74 + HG2 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 39 - HG2 PRO 74 far 0 92 0 - 6.6-8.7 HB ILE 37 - HG2 PRO 74 far 0 87 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (2.38, 2.10, 28.21 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 74 + HG2 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 73 + HG2 PRO 74 OK 77 78 100 99 3.7-4.5 3227/1.8=33, ~6318=32...(16) HB3 ASP 71 - HG2 PRO 74 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 3221 from cnoeabs.peaks (2.10, 2.10, 28.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 74 + HG2 PRO 74 OK 100 100 - 100 Peak 3222 from cnoeabs.peaks (1.98, 2.10, 28.21 ppm; 2.53 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + HG2 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 77 - HG2 PRO 74 far 0 99 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (3.69, 2.10, 28.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 74 + HG2 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (3.47, 2.10, 28.21 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HG2 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ASN 14 - HG2 PRO 74 far 0 83 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 3225 from cnoeabs.peaks (4.40, 1.98, 28.21 ppm; 3.85 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 74 + HG3 PRO 74 OK 100 100 100 100 3.9-4.0 3.8=100 HA SER 29 + HB3 GLU 28 OK 61 62 100 99 4.5-4.7 2.9/97=64, ~96=41...(17) HA PRO 73 - HG3 PRO 74 far 0 99 0 - 5.5-6.0 HA ASP 71 - HG3 PRO 74 far 0 98 0 - 8.1-9.1 HA THR 42 - HB3 GLU 28 far 0 54 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (1.84, 1.98, 28.21 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 74 + HG3 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 27 - HB3 GLU 28 far 0 42 0 - 5.4-5.5 HB ILE 39 - HG3 PRO 74 far 0 92 0 - 6.7-9.1 HB ILE 37 - HG3 PRO 74 far 0 87 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (2.38, 1.98, 28.21 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 74 + HG3 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 73 + HG3 PRO 74 OK 76 78 100 98 3.7-4.5 3220/1.8=29, ~6318=29...(16) HG3 GLN 48 - HB3 GLU 28 far 0 40 0 - 6.8-10.4 HB3 ASP 71 - HG3 PRO 74 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (2.10, 1.98, 28.21 ppm; 2.47 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 74 + HG3 PRO 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HB3 GLU 28 OK 42 42 100 100 1.8-1.8 1.8=100 HB3 LYS 77 - HG3 PRO 74 far 0 100 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (1.98, 1.98, 28.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 74 + HG3 PRO 74 OK 100 100 - 100 HB3 GLU 28 + HB3 GLU 28 OK 79 79 - 100 Peak 3230 from cnoeabs.peaks (3.69, 1.98, 28.21 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 74 + HG3 PRO 74 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 49 - HB3 GLU 28 poor 18 58 50 61 4.6-7.1 ~7090=27, ~7089=23...(7) HA2 GLY 47 - HB3 GLU 28 far 0 69 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (3.47, 1.98, 28.21 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 74 + HG3 PRO 74 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ASN 14 - HG3 PRO 74 far 0 83 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (8.06, 4.02, 61.55 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HA SER 75 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (4.02, 4.02, 61.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + HA SER 75 OK 100 100 - 100 Peak 3234 from cnoeabs.peaks (3.04, 4.02, 61.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 75 + HA SER 75 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (3.88, 4.02, 61.55 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 75 + HA SER 75 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 PRO 73 - HA SER 75 far 0 100 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (8.06, 3.04, 62.72 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HB2 SER 75 OK 100 100 100 100 2.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (4.02, 3.04, 62.72 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + HB2 SER 75 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (3.04, 3.04, 62.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 75 + HB2 SER 75 OK 100 100 - 100 Peak 3239 from cnoeabs.peaks (3.88, 3.04, 62.72 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 75 + HB2 SER 75 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 73 - HB2 SER 75 far 0 100 0 - 6.5-7.7 HA ALA 31 - HB2 SER 75 far 0 99 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (8.06, 3.88, 62.72 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H SER 75 + HB3 SER 75 OK 100 100 100 100 2.2-3.5 4.0=95, 933/1.8=85...(11) H VAL 68 - HB3 SER 75 far 0 68 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3241 from cnoeabs.peaks (4.02, 3.88, 62.72 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + HB3 SER 75 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (3.04, 3.88, 62.72 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 75 + HB3 SER 75 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 41 - HB3 SER 75 far 0 95 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (3.88, 3.88, 62.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 75 + HB3 SER 75 OK 100 100 - 100 Peak 3244 from cnoeabs.peaks (7.44, 3.60, 54.83 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + HA ALA 76 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 34 - HA ALA 76 poor 18 92 20 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 3245 from cnoeabs.peaks (3.60, 3.60, 54.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + HA ALA 76 OK 100 100 - 100 Peak 3246 from cnoeabs.peaks (1.60, 3.60, 54.83 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 76 + HA ALA 76 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 41 - HA ALA 76 far 0 68 0 - 7.6-12.5 HD2 LYS 41 - HA ALA 76 far 0 68 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (7.44, 1.60, 17.70 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + QB ALA 76 OK 100 100 100 100 2.0-2.1 2.9=100 QD PHE 34 - QB ALA 76 far 0 92 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (3.60, 1.60, 17.70 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + QB ALA 76 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3249 from cnoeabs.peaks (1.60, 1.60, 17.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 76 + QB ALA 76 OK 100 100 - 100 Peak 3250 from cnoeabs.peaks (7.20, 3.79, 58.58 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + HA LYS 77 OK 100 100 100 100 2.8-2.9 3.0=100 HD22 ASN 14 - HA LYS 77 far 0 98 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (3.79, 3.79, 58.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 77 + HA LYS 77 OK 100 100 - 100 Peak 3252 from cnoeabs.peaks (1.98, 3.79, 58.58 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 77 + HA LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 74 - HA LYS 77 far 0 99 0 - 8.7-10.1 HG3 PRO 73 - HA LYS 77 far 0 63 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (2.11, 3.79, 58.58 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 77 + HA LYS 77 OK 100 100 100 100 2.2-2.4 3.0=100 HG2 PRO 74 - HA LYS 77 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (1.57, 3.79, 58.58 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + HA LYS 77 OK 100 100 100 100 2.7-4.2 3.8=76, 3.0/3257=46...(33) HG3 LYS 77 + HA LYS 77 OK 100 100 100 100 3.6-4.2 3.8=76, 3.0/3257=46...(33) Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (1.57, 3.79, 58.58 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 77 + HA LYS 77 OK 100 100 100 100 2.7-4.2 3.8=76, 3.0/3257=46...(33) * HG3 LYS 77 + HA LYS 77 OK 100 100 100 100 3.6-4.2 3.8=76, 3.0/3257=46...(33) Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (1.70, 3.79, 58.58 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 77 + HA LYS 77 OK 100 100 100 100 3.4-4.6 1.8/3257=73, 3301=72...(19) HB ILE 80 + HA LYS 77 OK 87 87 100 100 3.0-3.8 4471=79, 3.2/6528=63...(21) Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (1.87, 3.79, 58.58 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 77 + HA LYS 77 OK 100 100 100 100 2.5-4.1 3311=99, 3267/3.0=67...(23) HB ILE 16 - HA LYS 77 poor 20 98 20 - 4.9-6.0 HB ILE 37 - HA LYS 77 far 0 96 0 - 8.9-9.8 Violated in 16 structures by 0.12 A. Peak 3260 from cnoeabs.peaks (7.20, 1.98, 32.15 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.1-3.6 940=100, 941/1.8=81...(20) HD22 ASN 14 - HB2 LYS 77 far 0 98 0 - 9.1-13.4 QD TYR 54 - HB VAL 25 far 0 55 0 - 9.1-10.0 Violated in 6 structures by 0.05 A. Peak 3261 from cnoeabs.peaks (3.79, 1.98, 32.15 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 HA2 GLY 22 + HB VAL 25 OK 61 73 100 83 4.1-5.0 3.0/4827=31, ~4834=16...(14) HB3 SER 11 - HB2 LYS 77 far 0 100 0 - 5.5-12.3 HA SER 89 - HB VAL 25 far 0 82 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (1.98, 1.98, 32.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 77 + HB2 LYS 77 OK 100 100 - 100 HB VAL 25 + HB VAL 25 OK 75 75 - 100 Peak 3263 from cnoeabs.peaks (2.11, 1.98, 32.15 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 77 + HB2 LYS 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 74 - HB2 LYS 77 far 0 100 0 - 6.4-9.6 HB2 GLN 19 - HB VAL 25 far 0 85 0 - 9.6-10.4 HB2 GLU 28 - HB VAL 25 far 0 44 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (1.57, 1.98, 32.15 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (1.57, 1.98, 32.15 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (1.70, 1.98, 32.15 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 77 + HB2 LYS 77 OK 100 100 100 100 2.1-4.0 3.7=100 HB ILE 80 + HB2 LYS 77 OK 26 87 30 98 4.4-6.1 4471/3.0=47, 3276/1.8=28...(18) HB2 LEU 53 - HB VAL 25 far 0 69 0 - 7.8-8.9 HD3 LYS 61 - HB VAL 25 far 0 63 0 - 9.6-13.8 Violated in 4 structures by 0.02 A. Peak 3267 from cnoeabs.peaks (1.87, 1.98, 32.15 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.99: * HD3 LYS 77 + HB2 LYS 77 OK 99 100 100 99 2.0-3.5 3.7=73, 3257/3.0=43...(33) HB2 LEU 62 - HB VAL 25 far 0 55 0 - 6.3-7.0 HB ILE 16 - HB2 LYS 77 far 0 98 0 - 7.9-8.7 HB2 LYS 63 - HB VAL 25 far 0 76 0 - 9.2-10.7 HB ILE 37 - HB2 LYS 77 far 0 96 0 - 9.4-10.6 HB ILE 27 - HB VAL 25 far 0 87 0 - 9.6-9.9 Violated in 4 structures by 0.04 A. Peak 3270 from cnoeabs.peaks (7.20, 2.11, 32.15 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.6-3.2 941=100, 940/1.8=83...(18) HD22 ASN 14 - HB3 LYS 77 far 0 98 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (3.79, 2.11, 32.15 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 SER 11 - HB3 LYS 77 far 0 100 0 - 5.3-10.9 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (1.98, 2.11, 32.15 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 77 + HB3 LYS 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 73 - HB3 LYS 77 far 0 63 0 - 7.3-9.8 HG3 PRO 74 - HB3 LYS 77 far 0 99 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (2.11, 2.11, 32.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 77 + HB3 LYS 77 OK 100 100 - 100 Peak 3274 from cnoeabs.peaks (1.57, 2.11, 32.15 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (1.57, 2.11, 32.15 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.70, 2.11, 32.15 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 77 + HB3 LYS 77 OK 100 100 100 100 3.1-4.1 3.7=100 HB ILE 80 + HB3 LYS 77 OK 73 87 85 99 4.7-5.8 4471/3.0=55, 3.2/6525=43...(18) Violated in 0 structures by 0.00 A. Peak 3277 from cnoeabs.peaks (1.87, 2.11, 32.15 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 77 + HB3 LYS 77 OK 100 100 100 100 2.0-3.9 3.7=100 HB ILE 16 - HB3 LYS 77 far 0 98 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (7.20, 1.57, 24.86 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.0-4.5 940/2.9=76, 941/2.9=75...(23) H LYS 77 + HG3 LYS 77 OK 100 100 100 100 1.9-4.6 940/2.9=76, 941/2.9=75...(23) HD22 ASN 43 - HG3 LYS 44 far 0 88 0 - 5.9-9.1 HD22 ASN 14 - HG3 LYS 77 far 0 98 0 - 8.5-13.7 HD22 ASN 14 - HG2 LYS 77 far 0 98 0 - 8.6-14.0 Violated in 10 structures by 0.06 A. Peak 3281 from cnoeabs.peaks (3.79, 1.57, 24.86 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.7-4.2 3.8=74, 3257/3.0=45...(33) HA LYS 77 + HG3 LYS 77 OK 100 100 100 100 3.6-4.2 3.8=74, 3257/3.0=45...(33) HB3 SER 11 - HG3 LYS 77 far 0 100 0 - 5.8-13.4 HB3 SER 11 - HG2 LYS 77 far 0 100 0 - 6.6-13.5 Violated in 1 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (1.98, 1.57, 24.86 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 45 - HG3 LYS 44 far 0 49 0 - 5.5-6.8 HG3 PRO 74 - HG3 LYS 77 far 0 99 0 - 5.5-9.7 HG3 PRO 74 - HG2 LYS 77 far 0 99 0 - 6.0-10.4 HB3 LYS 45 - HG3 LYS 44 far 0 49 0 - 6.3-7.9 HG3 PRO 73 - HG2 LYS 77 far 0 63 0 - 6.6-11.1 HG3 PRO 73 - HG3 LYS 77 far 0 63 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.11, 1.57, 24.86 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 PRO 74 - HG2 LYS 77 far 0 100 0 - 6.1-9.8 HG2 PRO 74 - HG3 LYS 77 far 0 100 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (1.57, 1.57, 24.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 HG3 LYS 44 + HG3 LYS 44 OK 77 77 - 100 Peak 3285 from cnoeabs.peaks (1.57, 1.57, 24.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 HG3 LYS 44 + HG3 LYS 44 OK 76 76 - 100 Reference assignment not found: HG3 LYS 77 - HG2 LYS 77 Peak 3286 from cnoeabs.peaks (1.70, 1.57, 24.86 ppm; 2.59 A): 5 out of 8 assignments used, quality = 1.00: * HD2 LYS 77 + HG2 LYS 77 OK 92 100 100 92 2.2-3.0 3.0=67, 3301/3.8=17...(24) HD2 LYS 77 + HG3 LYS 77 OK 92 100 100 92 2.2-3.0 3.0=67, 3301/3.8=17...(24) HD3 LYS 44 + HG3 LYS 44 OK 65 67 100 97 2.4-3.0 3.0=66, 2223/1.8=20...(45) HD2 LYS 44 + HG3 LYS 44 OK 63 65 100 97 2.3-3.0 3.0=66, 2223/1.8=20...(45) HB ILE 80 + HG2 LYS 77 OK 26 87 45 67 3.4-7.3 4471/3.8=16, 3276/2.9=9...(17) HB ILE 80 - HG3 LYS 77 far 0 87 0 - 4.9-6.5 HD2 LYS 45 - HG3 LYS 44 far 0 88 0 - 5.1-9.5 HD3 LYS 45 - HG3 LYS 44 far 0 88 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3287 from cnoeabs.peaks (1.87, 1.57, 24.86 ppm; 2.96 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 44 + HG3 LYS 44 OK 87 87 100 100 2.2-3.0 2.9=100 HB2 LYS 44 + HG3 LYS 44 OK 85 85 100 100 2.2-3.0 2.9=100 HB ILE 16 - HG2 LYS 77 far 0 98 0 - 7.0-9.9 HB ILE 16 - HG3 LYS 77 far 0 98 0 - 8.2-9.7 HB ILE 37 - HG3 LYS 77 far 0 96 0 - 8.5-11.9 HB ILE 37 - HG2 LYS 77 far 0 96 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (3.07, 1.57, 24.86 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 77 + HG2 LYS 77 OK 98 100 100 98 2.0-3.9 3.8=77, 1.8/3334=22...(25) HE2 LYS 77 + HG3 LYS 77 OK 98 100 100 98 2.1-4.1 3.8=77, 1.8/3334=22...(25) HE3 LYS 77 + HG2 LYS 77 OK 83 85 100 98 2.1-3.9 3.8=77, 1.8/3324=21...(25) HE3 LYS 77 + HG3 LYS 77 OK 83 85 100 98 2.4-4.0 3.8=77, 1.8/3324=21...(25) HE2 LYS 41 - HG3 LYS 44 far 0 63 0 - 6.4-14.3 HE3 LYS 41 - HG3 LYS 44 far 0 67 0 - 7.5-14.2 HB3 TRP 82 - HG3 LYS 77 far 0 76 0 - 7.6-10.3 HB3 TRP 82 - HG2 LYS 77 far 0 76 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3289 from cnoeabs.peaks (3.09, 1.57, 24.86 ppm; 3.46 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 77 + HG2 LYS 77 OK 98 100 100 98 2.1-3.9 3.8=77, 3335/1.8=22...(24) HE3 LYS 77 + HG3 LYS 77 OK 98 100 100 98 2.4-4.0 3.8=77, 3334/1.8=22...(24) HE2 LYS 77 + HG2 LYS 77 OK 83 85 100 98 2.0-3.9 3.8=77, 1.8/3334=22...(25) HE2 LYS 77 + HG3 LYS 77 OK 83 85 100 98 2.1-4.1 3.8=77, 1.8/3334=22...(25) HE3 LYS 41 - HG3 LYS 44 far 0 88 0 - 7.5-14.2 HB3 TRP 82 - HG3 LYS 77 far 0 100 0 - 7.6-10.3 HB3 TRP 82 - HG2 LYS 77 far 0 100 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (7.20, 1.57, 24.86 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 77 + HG3 LYS 77 OK 100 100 100 100 1.9-4.6 940/2.9=76, 941/2.9=75...(23) H LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.0-4.5 940/2.9=76, 941/2.9=75...(23) HD22 ASN 43 - HG3 LYS 44 far 0 86 0 - 5.9-9.1 HD22 ASN 14 - HG3 LYS 77 far 0 98 0 - 8.5-13.7 HD22 ASN 14 - HG2 LYS 77 far 0 98 0 - 8.6-14.0 Violated in 10 structures by 0.06 A. Peak 3291 from cnoeabs.peaks (3.79, 1.57, 24.86 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.7-4.2 3.8=74, 3257/3.0=45...(33) * HA LYS 77 + HG3 LYS 77 OK 100 100 100 100 3.6-4.2 3.8=74, 3257/3.0=45...(33) HB3 SER 11 - HG3 LYS 77 far 0 100 0 - 5.8-13.4 HB3 SER 11 - HG2 LYS 77 far 0 100 0 - 6.6-13.5 Violated in 1 structures by 0.00 A. Peak 3292 from cnoeabs.peaks (1.98, 1.57, 24.86 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 45 - HG3 LYS 44 far 0 47 0 - 5.5-6.8 HG3 PRO 74 - HG3 LYS 77 far 0 99 0 - 5.5-9.7 HG3 PRO 74 - HG2 LYS 77 far 0 99 0 - 6.0-10.4 HB3 LYS 45 - HG3 LYS 44 far 0 47 0 - 6.3-7.9 HG3 PRO 73 - HG2 LYS 77 far 0 63 0 - 6.6-11.1 HG3 PRO 73 - HG3 LYS 77 far 0 63 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (2.11, 1.57, 24.86 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 PRO 74 - HG2 LYS 77 far 0 100 0 - 6.1-9.8 HG2 PRO 74 - HG3 LYS 77 far 0 100 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (1.57, 1.57, 24.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 HG3 LYS 44 + HG3 LYS 44 OK 75 75 - 100 Reference assignment not found: HG2 LYS 77 - HG3 LYS 77 Peak 3295 from cnoeabs.peaks (1.57, 1.57, 24.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 HG3 LYS 44 + HG3 LYS 44 OK 74 74 - 100 Peak 3296 from cnoeabs.peaks (1.70, 1.57, 24.86 ppm; 2.59 A): 5 out of 8 assignments used, quality = 1.00: HD2 LYS 77 + HG2 LYS 77 OK 92 100 100 92 2.2-3.0 3.0=67, 3301/3.8=17...(24) * HD2 LYS 77 + HG3 LYS 77 OK 92 100 100 92 2.2-3.0 3.0=67, 3301/3.8=17...(24) HD3 LYS 44 + HG3 LYS 44 OK 63 65 100 97 2.4-3.0 3.0=66, 2223/1.8=20...(45) HD2 LYS 44 + HG3 LYS 44 OK 61 63 100 97 2.3-3.0 3.0=66, 2223/1.8=20...(45) HB ILE 80 + HG2 LYS 77 OK 26 87 45 67 3.4-7.3 4471/3.8=16, 3276/2.9=9...(17) HB ILE 80 - HG3 LYS 77 far 0 87 0 - 4.9-6.5 HD2 LYS 45 - HG3 LYS 44 far 0 86 0 - 5.1-9.5 HD3 LYS 45 - HG3 LYS 44 far 0 86 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (1.87, 1.57, 24.86 ppm; 2.96 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 77 + HG3 LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 77 + HG2 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 44 + HG3 LYS 44 OK 85 85 100 100 2.2-3.0 2.9=100 HB2 LYS 44 + HG3 LYS 44 OK 83 83 100 100 2.2-3.0 2.9=100 HB ILE 16 - HG2 LYS 77 far 0 98 0 - 7.0-9.9 HB ILE 16 - HG3 LYS 77 far 0 98 0 - 8.2-9.7 HB ILE 37 - HG3 LYS 77 far 0 96 0 - 8.5-11.9 HB ILE 37 - HG2 LYS 77 far 0 96 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (3.07, 1.57, 24.86 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 77 + HG2 LYS 77 OK 98 100 100 98 2.0-3.9 3.8=77, 1.8/3335=22...(25) * HE2 LYS 77 + HG3 LYS 77 OK 98 100 100 98 2.1-4.1 3.8=77, 1.8/3335=22...(25) HE3 LYS 77 + HG3 LYS 77 OK 83 85 100 98 2.4-4.0 3.8=77, 1.8/3325=21...(25) HE3 LYS 77 + HG2 LYS 77 OK 83 85 100 98 2.1-3.9 3.8=77, 1.8/3325=21...(25) HE2 LYS 41 - HG3 LYS 44 far 0 61 0 - 6.4-14.3 HE3 LYS 41 - HG3 LYS 44 far 0 65 0 - 7.5-14.2 HB3 TRP 82 - HG3 LYS 77 far 0 76 0 - 7.6-10.3 HB3 TRP 82 - HG2 LYS 77 far 0 76 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (3.09, 1.57, 24.86 ppm; 3.46 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 77 + HG3 LYS 77 OK 98 100 100 98 2.4-4.0 3.8=77, 3334/1.8=22...(24) HE3 LYS 77 + HG2 LYS 77 OK 98 100 100 98 2.1-3.9 3.8=77, 3335/1.8=22...(24) HE2 LYS 77 + HG3 LYS 77 OK 83 85 100 98 2.1-4.1 3.8=77, 1.8/3335=22...(25) HE2 LYS 77 + HG2 LYS 77 OK 83 85 100 98 2.0-3.9 3.8=77, 1.8/3335=22...(25) HE3 LYS 41 - HG3 LYS 44 far 0 86 0 - 7.5-14.2 HB3 TRP 82 - HG3 LYS 77 far 0 100 0 - 7.6-10.3 HB3 TRP 82 - HG2 LYS 77 far 0 100 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (7.20, 1.70, 28.52 ppm; 4.88 A): 4 out of 6 assignments used, quality = 1.00: * H LYS 77 + HD2 LYS 77 OK 100 100 100 100 2.3-5.2 944=100, 945/1.8=91...(18) HD22 ASN 43 + HD2 LYS 45 OK 62 100 100 62 2.6-5.9 5541/3.6=28, 5541/3.6=28 HD22 ASN 43 + HD3 LYS 45 OK 56 100 90 62 2.0-6.6 5541/3.6=28, 5541/3.6=28 QD TYR 54 + HD3 LYS 63 OK 27 30 90 100 3.1-7.1 ~5838=59, ~7209=56...(15) HD22 ASN 43 - HD3 LYS 44 far 7 72 10 - 4.1-10.3 HD22 ASN 43 - HD2 LYS 44 far 7 69 10 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (3.79, 1.70, 28.52 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 77 + HD2 LYS 77 OK 100 100 100 100 3.4-4.6 3257/1.8=86, 4.6=79...(19) HA2 GLY 60 - HD3 LYS 61 far 5 35 15 - 5.0-8.5 HA2 GLY 60 - HD2 LYS 61 far 4 35 10 - 5.5-8.6 HA2 GLY 60 - HD3 LYS 63 far 0 30 0 - 6.1-10.3 HB3 SER 11 - HD2 LYS 77 far 0 100 0 - 7.8-13.9 HA2 GLY 22 - HD3 LYS 61 far 0 48 0 - 8.1-12.9 HA2 GLY 22 - HD2 LYS 61 far 0 48 0 - 8.3-13.2 HA2 GLY 22 - HD3 LYS 63 far 0 42 0 - 9.6-11.5 Violated in 16 structures by 0.16 A. Peak 3302 from cnoeabs.peaks (1.98, 1.70, 28.52 ppm; 3.81 A): 5 out of 21 assignments used, quality = 1.00: * HB2 LYS 77 + HD2 LYS 77 OK 100 100 100 100 2.1-4.0 3.7=100 HB3 LYS 45 + HD2 LYS 45 OK 63 63 100 100 2.1-3.7 3.6=100 HB3 LYS 45 + HD3 LYS 45 OK 63 63 100 100 2.1-3.6 3.6=100 HB2 LYS 45 + HD2 LYS 45 OK 63 63 100 100 2.3-4.1 3.6=100 HB2 LYS 45 + HD3 LYS 45 OK 63 63 100 100 2.3-4.0 3.6=100 HB2 LYS 45 - HD3 LYS 44 far 6 38 15 - 4.3-8.7 HG2 GLN 19 - HD3 LYS 94 far 6 56 10 - 5.2-9.3 HB2 GLU 65 - HD3 LYS 63 far 3 52 5 - 4.7-9.0 HB2 GLU 23 - HD3 LYS 61 lone 2 32 80 9 2.4-7.4 ~4865=3, ~4867=3, 3.0/4865=2 HB2 GLU 23 - HD2 LYS 61 lone 2 32 70 9 3.6-7.5 ~4865=4, ~4867=3, 3.0/4865=1 HB3 LYS 45 - HD3 LYS 44 far 2 38 5 - 4.7-9.9 HB2 LYS 45 - HD2 LYS 44 far 2 36 5 - 3.8-8.7 HB3 LYS 45 - HD2 LYS 44 far 2 36 5 - 4.8-9.7 HG2 GLN 19 - HD2 LYS 94 far 0 56 0 - 5.3-8.4 HG3 PRO 74 - HD2 LYS 77 far 0 99 0 - 6.0-11.0 HG3 PRO 73 - HD2 LYS 77 far 0 63 0 - 6.6-12.4 HB2 GLU 23 - HD3 LYS 63 far 0 28 0 - 6.8-10.0 HG2 GLN 19 - HD3 LYS 63 far 0 52 0 - 7.4-12.8 HB2 GLU 65 - HD2 LYS 94 far 0 56 0 - 8.7-12.2 HB2 GLU 65 - HD3 LYS 94 far 0 56 0 - 9.4-13.5 HB VAL 25 - HD3 LYS 61 far 0 50 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (2.11, 1.70, 28.52 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 77 + HD2 LYS 77 OK 100 100 100 100 3.1-4.1 3.7=100 HB2 GLN 19 - HD2 LYS 94 far 0 54 0 - 6.1-8.3 HG2 PRO 74 - HD2 LYS 77 far 0 100 0 - 6.3-10.3 HB2 GLU 58 - HD3 LYS 61 far 0 35 0 - 6.4-11.0 HB2 GLN 19 - HD3 LYS 94 far 0 54 0 - 6.4-9.0 HB2 GLU 58 - HD3 LYS 63 far 0 30 0 - 7.4-10.3 HB2 GLU 58 - HD2 LYS 61 far 0 35 0 - 7.4-11.5 HB2 GLN 19 - HD3 LYS 63 far 0 51 0 - 8.1-12.1 Violated in 4 structures by 0.00 A. Peak 3304 from cnoeabs.peaks (1.57, 1.70, 28.52 ppm; 2.69 A): 5 out of 10 assignments used, quality = 1.00: * HG2 LYS 77 + HD2 LYS 77 OK 95 100 100 95 2.2-3.0 3.0=75, 3.8/3301=19...(24) HG3 LYS 77 + HD2 LYS 77 OK 95 100 100 95 2.2-3.0 3.0=75, 3.8/3301=19...(24) HG3 LYS 44 + HD3 LYS 44 OK 61 63 100 98 2.4-3.0 3.0=74, 1.8/2199=25...(50) HG3 LYS 44 + HD2 LYS 44 OK 58 60 100 98 2.3-3.0 3.0=74, 1.8/2199=25...(50) HD2 LYS 63 + HD3 LYS 63 OK 29 29 100 100 1.8-1.8 1.8=100 HG3 LYS 44 - HD2 LYS 45 far 0 93 0 - 5.1-9.5 HG3 LYS 44 - HD3 LYS 45 far 0 93 0 - 6.0-10.2 HD2 LYS 63 - HD3 LYS 61 far 0 34 0 - 6.8-12.3 HD2 LYS 63 - HD2 LYS 61 far 0 34 0 - 7.1-11.7 HD2 LYS 86 - HD3 LYS 94 far 0 31 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (1.57, 1.70, 28.52 ppm; 2.69 A): 5 out of 10 assignments used, quality = 1.00: HG2 LYS 77 + HD2 LYS 77 OK 95 100 100 95 2.2-3.0 3.0=75, 3.8/3301=19...(24) * HG3 LYS 77 + HD2 LYS 77 OK 95 100 100 95 2.2-3.0 3.0=75, 3.8/3301=19...(24) HG3 LYS 44 + HD3 LYS 44 OK 60 61 100 98 2.4-3.0 3.0=74, 1.8/2199=25...(50) HG3 LYS 44 + HD2 LYS 44 OK 57 58 100 98 2.3-3.0 3.0=74, 1.8/2199=25...(50) HD2 LYS 63 + HD3 LYS 63 OK 30 30 100 100 1.8-1.8 1.8=100 HG3 LYS 44 - HD2 LYS 45 far 0 92 0 - 5.1-9.5 HG3 LYS 44 - HD3 LYS 45 far 0 92 0 - 6.0-10.2 HD2 LYS 63 - HD3 LYS 61 far 0 35 0 - 6.8-12.3 HD2 LYS 63 - HD2 LYS 61 far 0 35 0 - 7.1-11.7 HD2 LYS 86 - HD3 LYS 94 far 0 30 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (1.70, 1.70, 28.52 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: * HD2 LYS 77 + HD2 LYS 77 OK 100 100 - 100 HD3 LYS 45 + HD3 LYS 45 OK 100 100 - 100 HD2 LYS 45 + HD2 LYS 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 53 53 - 100 HD2 LYS 44 + HD2 LYS 44 OK 49 49 - 100 HD3 LYS 61 + HD3 LYS 61 OK 41 41 - 100 HD2 LYS 61 + HD2 LYS 61 OK 41 41 - 100 HD3 LYS 63 + HD3 LYS 63 OK 36 36 - 100 HD3 LYS 94 + HD3 LYS 94 OK 33 33 - 100 HD2 LYS 94 + HD2 LYS 94 OK 33 33 - 100 Peak 3307 from cnoeabs.peaks (1.87, 1.70, 28.52 ppm; 2.57 A): 8 out of 27 assignments used, quality = 1.00: * HD3 LYS 77 + HD2 LYS 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 44 + HD3 LYS 44 OK 68 72 100 94 2.1-3.9 3.8=31, 2.9/2199=15...(51) HB2 LYS 44 + HD2 LYS 44 OK 63 67 100 94 2.1-4.0 3.8=31, 2.9/2199=15...(51) HB2 LYS 44 + HD3 LYS 44 OK 63 70 95 94 2.1-4.2 3.8=31, 2.9/2199=15...(51) HB3 LYS 44 + HD2 LYS 44 OK 58 69 90 94 2.0-4.2 3.8=31, 2.9/2199=15...(51) HB2 LYS 63 + HD3 LYS 63 OK 43 44 100 96 2.4-4.0 2902/1.8=30, 3.9=28...(47) HB2 LYS 61 + HD2 LYS 61 OK 25 29 100 88 2.2-3.7 3.9=29, 2771/1.8=11...(55) HB2 LYS 61 + HD3 LYS 61 OK 25 29 100 87 2.0-3.7 3.9=29, 2770/1.8=11...(54) HB2 LYS 44 - HD2 LYS 45 far 10 99 10 - 3.8-8.4 HB2 LEU 62 - HD3 LYS 61 far 0 35 0 - 4.1-7.4 HB2 LYS 61 - HD3 LYS 63 far 0 25 0 - 4.6-9.6 HB2 LEU 62 - HD2 LYS 61 far 0 35 0 - 5.2-8.0 HB3 LYS 44 - HD3 LYS 45 far 0 100 0 - 5.3-9.3 HB3 LYS 44 - HD2 LYS 45 far 0 100 0 - 5.4-8.8 HB2 LYS 44 - HD3 LYS 45 far 0 99 0 - 5.5-9.6 HB3 ARG 57 - HD3 LYS 63 far 0 28 0 - 5.7-8.0 HB2 LEU 62 - HD3 LYS 63 far 0 30 0 - 5.8-8.5 HB2 ARG 57 - HD3 LYS 63 far 0 28 0 - 6.3-8.5 HB2 PRO 92 - HD3 LYS 94 far 0 56 0 - 7.1-8.5 HB2 LYS 63 - HD2 LYS 61 far 0 51 0 - 7.2-11.2 HB ILE 16 - HD2 LYS 94 far 0 53 0 - 7.6-9.4 HB2 PRO 92 - HD2 LYS 94 far 0 56 0 - 7.8-10.0 HB ILE 16 - HD2 LYS 77 far 0 98 0 - 8.1-10.2 HB ILE 37 - HD2 LYS 77 far 0 96 0 - 8.4-11.1 HB2 LYS 63 - HD3 LYS 61 far 0 51 0 - 8.4-11.1 HB ILE 16 - HD3 LYS 94 far 0 53 0 - 8.6-11.0 HB3 ARG 57 - HD3 LYS 61 far 0 32 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (3.07, 1.70, 28.52 ppm; 3.45 A): 2 out of 10 assignments used, quality = 1.00: * HE2 LYS 77 + HD2 LYS 77 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 77 + HD2 LYS 77 OK 85 85 100 100 2.2-3.0 3.0=100 HB2 ASP 56 - HD3 LYS 63 poor 15 52 50 59 3.6-7.1 ~7103=25, 1.8/6681=13...(7) HB2 ASP 56 - HD3 LYS 61 far 6 60 10 - 4.7-8.5 HB2 ASP 56 - HD2 LYS 61 far 0 60 0 - 5.8-8.4 HE2 LYS 41 - HD3 LYS 44 far 0 49 0 - 6.8-13.5 HE2 LYS 41 - HD2 LYS 44 far 0 47 0 - 7.0-13.7 HB3 TRP 82 - HD2 LYS 77 far 0 76 0 - 7.0-10.7 HE3 LYS 41 - HD3 LYS 44 far 0 53 0 - 7.5-13.1 HE3 LYS 41 - HD2 LYS 44 far 0 51 0 - 7.7-14.0 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (3.09, 1.70, 28.52 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 77 + HD2 LYS 77 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 77 + HD2 LYS 77 OK 85 85 100 100 2.4-3.0 3.0=100 HB2 ASP 56 - HD3 LYS 63 poor 18 36 50 - 3.6-7.1 HB2 ASP 56 - HD3 LYS 61 far 4 41 10 - 4.7-8.5 HB2 ASP 56 - HD2 LYS 61 far 0 41 0 - 5.8-8.4 HB3 TRP 82 - HD2 LYS 77 far 0 100 0 - 7.0-10.7 HE3 LYS 41 - HD3 LYS 44 far 0 72 0 - 7.5-13.1 HE3 LYS 41 - HD2 LYS 44 far 0 69 0 - 7.7-14.0 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (7.20, 1.87, 28.52 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 77 + HD3 LYS 77 OK 100 100 100 100 3.0-4.7 945=100, 944/1.8=94...(19) Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (3.79, 1.87, 28.52 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.5-4.1 3257=100, 3.0/3267=68...(23) HB3 SER 11 - HD3 LYS 77 far 0 100 0 - 6.8-14.7 Violated in 16 structures by 0.11 A. Peak 3312 from cnoeabs.peaks (1.98, 1.87, 28.52 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.0-3.5 3.7=100 HG3 PRO 74 - HD3 LYS 77 far 0 99 0 - 7.7-11.1 HG3 PRO 73 - HD3 LYS 77 far 0 63 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (2.11, 1.87, 28.52 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.0-3.9 3.7=100 HG2 PRO 74 - HD3 LYS 77 far 0 100 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (1.57, 1.87, 28.52 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (1.57, 1.87, 28.52 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (1.70, 1.87, 28.52 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 77 + HD3 LYS 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 - HD3 LYS 77 poor 17 87 20 - 3.1-7.1 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (1.87, 1.87, 28.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 77 + HD3 LYS 77 OK 100 100 - 100 Peak 3318 from cnoeabs.peaks (3.07, 1.87, 28.52 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 77 + HD3 LYS 77 OK 85 85 100 100 2.3-3.0 3.0=100 HB3 TRP 82 - HD3 LYS 77 far 0 76 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (3.09, 1.87, 28.52 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 77 + HD3 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 77 + HD3 LYS 77 OK 85 85 100 100 2.3-3.0 3.0=100 HB3 TRP 82 - HD3 LYS 77 far 0 100 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (1.57, 3.07, 42.08 ppm; 3.34 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 77 + HE2 LYS 77 OK 97 100 100 97 2.0-3.9 3.8=70, 3289/1.8=18...(25) HG3 LYS 77 + HE2 LYS 77 OK 97 100 100 97 2.1-4.1 3.8=70, 3299/1.8=18...(25) HG2 LYS 77 + HE3 LYS 77 OK 74 76 100 97 2.1-3.9 3.8=70, 3288/1.8=18...(25) HG3 LYS 77 + HE3 LYS 77 OK 74 76 100 96 2.4-4.0 3.8=70, 3298/1.8=18...(25) Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (1.57, 3.07, 42.08 ppm; 3.34 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 77 + HE2 LYS 77 OK 97 100 100 97 2.0-3.9 3.8=70, 3289/1.8=18...(25) * HG3 LYS 77 + HE2 LYS 77 OK 97 100 100 97 2.1-4.1 3.8=70, 3299/1.8=18...(25) HG3 LYS 77 + HE3 LYS 77 OK 74 76 100 96 2.4-4.0 3.8=70, 3298/1.8=18...(25) HG2 LYS 77 + HE3 LYS 77 OK 74 76 100 97 2.1-3.9 3.8=70, 3288/1.8=18...(25) Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (1.70, 3.07, 42.08 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 77 + HE2 LYS 77 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 77 + HE3 LYS 77 OK 76 76 100 100 2.2-3.0 3.0=100 HB ILE 80 - HE2 LYS 77 far 0 87 0 - 5.1-8.6 HB ILE 80 - HE3 LYS 77 far 0 60 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (1.87, 3.07, 42.08 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 77 + HE2 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 77 + HE3 LYS 77 OK 76 76 100 100 2.3-3.0 3.0=100 HB ILE 37 - HE2 LYS 77 far 0 96 0 - 9.3-13.3 HB ILE 16 - HE2 LYS 77 far 0 98 0 - 9.8-12.0 HB ILE 16 - HE3 LYS 77 far 0 72 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (3.07, 3.07, 42.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 77 + HE2 LYS 77 OK 100 100 - 100 HE3 LYS 77 + HE3 LYS 77 OK 58 58 - 100 Peak 3329 from cnoeabs.peaks (3.09, 3.07, 42.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: HE2 LYS 77 + HE2 LYS 77 OK 85 85 - 100 HE3 LYS 77 + HE3 LYS 77 OK 76 76 - 100 Reference assignment not found: HE3 LYS 77 - HE2 LYS 77 Peak 3330 from cnoeabs.peaks (7.20, 3.09, 42.08 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 77 + HE3 LYS 77 OK 100 100 100 100 4.8-6.8 944/3.0=89, 945/3.0=87...(13) H LYS 77 + HE2 LYS 77 OK 76 76 100 100 4.4-6.8 944/3.0=89, 945/3.0=87...(13) HD22 ASN 14 - HE2 LYS 77 far 0 72 0 - 9.9-16.1 Violated in 14 structures by 0.15 A. Peak 3334 from cnoeabs.peaks (1.57, 3.09, 42.08 ppm; 3.30 A): 4 out of 4 assignments used, quality = 1.00: HG3 LYS 77 + HE3 LYS 77 OK 96 100 100 96 2.4-4.0 3.8=67, 3298/1.8=18...(24) * HG2 LYS 77 + HE3 LYS 77 OK 96 100 100 96 2.1-3.9 3.8=67, 3288/1.8=18...(24) HG2 LYS 77 + HE2 LYS 77 OK 73 76 100 96 2.0-3.9 3.8=67, 3289/1.8=18...(25) HG3 LYS 77 + HE2 LYS 77 OK 73 76 100 96 2.1-4.1 3.8=67, 3299/1.8=18...(25) Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (1.57, 3.09, 42.08 ppm; 3.30 A): 4 out of 4 assignments used, quality = 1.00: * HG3 LYS 77 + HE3 LYS 77 OK 96 100 100 96 2.4-4.0 3.8=67, 3298/1.8=18...(25) HG2 LYS 77 + HE3 LYS 77 OK 96 100 100 96 2.1-3.9 3.8=67, 3288/1.8=18...(25) HG3 LYS 77 + HE2 LYS 77 OK 73 76 100 96 2.1-4.1 3.8=67, 3299/1.8=18...(25) HG2 LYS 77 + HE2 LYS 77 OK 73 76 100 96 2.0-3.9 3.8=67, 3289/1.8=18...(25) Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (1.70, 3.09, 42.08 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 77 + HE3 LYS 77 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 77 + HE2 LYS 77 OK 76 76 100 100 2.4-3.0 3.0=100 HB ILE 80 - HE2 LYS 77 far 0 60 0 - 5.1-8.6 HB ILE 80 - HE3 LYS 77 far 0 87 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (1.87, 3.09, 42.08 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 77 + HE3 LYS 77 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 77 + HE2 LYS 77 OK 76 76 100 100 2.3-3.0 3.0=100 HB ILE 37 - HE2 LYS 77 far 0 69 0 - 9.3-13.3 HB ILE 16 - HE2 LYS 77 far 0 72 0 - 9.8-12.0 HB ILE 16 - HE3 LYS 77 far 0 98 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (3.07, 3.09, 42.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: HE3 LYS 77 + HE3 LYS 77 OK 85 85 - 100 HE2 LYS 77 + HE2 LYS 77 OK 76 76 - 100 Reference assignment not found: HE2 LYS 77 - HE3 LYS 77 Peak 3339 from cnoeabs.peaks (3.09, 3.09, 42.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 77 + HE3 LYS 77 OK 100 100 - 100 HE2 LYS 77 + HE2 LYS 77 OK 58 58 - 100 Peak 3340 from cnoeabs.peaks (7.87, 4.16, 54.45 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HA ALA 78 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3341 from cnoeabs.peaks (4.16, 4.16, 54.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 78 + HA ALA 78 OK 100 100 - 100 Peak 3342 from cnoeabs.peaks (1.40, 4.16, 54.45 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 78 + HA ALA 78 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (7.87, 1.40, 17.56 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + QB ALA 78 OK 100 100 100 100 2.0-2.1 950=100, 1119/361=43...(18) Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (4.16, 1.40, 17.56 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 78 + QB ALA 78 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 36 - QB ALA 78 far 0 63 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (1.40, 1.40, 17.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 78 + QB ALA 78 OK 100 100 - 100 Peak 3346 from cnoeabs.peaks (8.12, 4.27, 55.09 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + HA ALA 79 OK 100 100 100 100 2.7-2.7 3.0=100 H ILE 39 - HA ALA 79 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (4.27, 4.27, 55.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 79 + HA ALA 79 OK 100 100 - 100 Peak 3348 from cnoeabs.peaks (1.67, 4.27, 55.09 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 79 + HA ALA 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 40 - HA ALA 79 far 0 63 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3349 from cnoeabs.peaks (8.12, 1.67, 18.80 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + QB ALA 79 OK 100 100 100 100 2.0-2.2 2.9=100 H ILE 39 - QB ALA 79 far 0 100 0 - 7.0-7.5 H ASN 13 - QB ALA 79 far 0 63 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (4.27, 1.67, 18.80 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 79 + QB ALA 79 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 68 - QB ALA 79 far 0 78 0 - 6.7-8.0 HA3 GLY 85 - QB ALA 79 far 0 100 0 - 9.5-10.6 HD2 PRO 73 - QB ALA 79 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (1.67, 1.67, 18.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 79 + QB ALA 79 OK 100 100 - 100 Peak 3352 from cnoeabs.peaks (7.57, 3.42, 65.57 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA ILE 80 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 83 + HA ILE 80 OK 88 93 100 94 3.8-4.7 2.4/4491=62, 4613=29...(16) Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (3.42, 3.42, 65.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + HA ILE 80 OK 100 100 - 100 Peak 3354 from cnoeabs.peaks (1.72, 3.42, 65.57 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 80 + HA ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 LYS 77 - HA ILE 80 far 0 87 0 - 5.7-9.7 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (0.84, 3.42, 65.57 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 80 + HA ILE 80 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 ILE 16 + HA ILE 80 OK 51 93 60 92 4.3-5.0 4588/3.8=32...(16) QG1 VAL 18 - HA ILE 80 far 0 68 0 - 5.3-6.4 QG2 ILE 37 - HA ILE 80 far 0 100 0 - 6.3-7.0 QG1 VAL 30 - HA ILE 80 far 0 100 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.45, 3.42, 65.57 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HA ILE 80 OK 100 100 100 100 2.8-3.3 3.8=100 HG3 LYS 94 - HA ILE 80 far 0 97 0 - 6.9-9.5 QG2 THR 67 - HA ILE 80 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (0.36, 3.42, 65.57 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + HA ILE 80 OK 100 100 100 100 2.6-2.7 3.8=92, 3.2/3367=63...(21) QD1 ILE 37 - HA ILE 80 far 0 90 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (-0.18, 3.42, 65.57 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HA ILE 80 OK 100 100 100 100 3.8-3.9 3388=100, 3372/3367=81...(23) QD2 LEU 21 - HA ILE 80 far 0 99 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (7.57, 1.72, 38.41 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HB ILE 80 OK 100 100 100 100 2.5-2.8 956=100, 958/2.9=59...(17) QD PHE 83 - HB ILE 80 far 0 93 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (3.42, 1.72, 38.41 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 80 + HB ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 83 - HB ILE 80 far 0 95 0 - 8.0-8.6 HB2 PHE 34 - HB ILE 80 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (1.72, 1.72, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 80 + HB ILE 80 OK 100 100 - 100 Peak 3362 from cnoeabs.peaks (0.84, 1.72, 38.41 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 16 + HB ILE 80 OK 85 93 95 96 4.1-4.7 4588/2.9=38...(23) QG2 ILE 37 - HB ILE 80 far 0 100 0 - 6.5-7.3 QG1 VAL 18 - HB ILE 80 far 0 68 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (1.45, 1.72, 38.41 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 80 + HB ILE 80 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 LYS 94 - HB ILE 80 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (0.36, 1.72, 38.41 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + HB ILE 80 OK 100 100 100 100 3.0-3.0 2.9=100 QD1 ILE 37 - HB ILE 80 far 0 90 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (-0.18, 1.72, 38.41 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HB ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 QD2 LEU 21 - HB ILE 80 far 0 99 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (7.57, 0.84, 16.66 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + QG2 ILE 80 OK 100 100 100 100 3.8-3.8 956/2.1=86, 4.0=78...(18) QD PHE 83 - QG2 ILE 80 far 0 93 0 - 5.5-6.1 Violated in 20 structures by 0.08 A. Peak 3367 from cnoeabs.peaks (3.42, 0.84, 16.66 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.3-2.4 3.2=92, 3.0/3366=40...(26) HB2 PHE 83 - QG2 ILE 80 far 0 95 0 - 6.2-6.8 HB2 PHE 34 - QG2 ILE 80 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (1.72, 0.84, 16.66 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 77 - QG2 ILE 80 far 4 87 5 - 4.3-8.0 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (0.84, 0.84, 16.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 80 + QG2 ILE 80 OK 100 100 - 100 Peak 3370 from cnoeabs.peaks (1.45, 0.84, 16.66 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + QG2 ILE 80 OK 100 100 100 100 3.2-3.2 3.2=100 HG3 LYS 94 - QG2 ILE 80 far 0 97 0 - 5.1-7.4 QG2 THR 67 - QG2 ILE 80 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (0.36, 0.84, 16.66 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 ILE 37 - QG2 ILE 80 far 0 90 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (-0.18, 0.84, 16.66 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.99: * QD1 ILE 80 + QG2 ILE 80 OK 99 100 100 99 1.9-2.2 3.0=78, 3389/2.1=50...(24) QD2 LEU 21 - QG2 ILE 80 far 0 99 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (7.57, 1.45, 29.07 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.8-2.2 958=100, 960/2.1=78...(14) QD PHE 83 - HG12 ILE 80 far 0 93 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (3.42, 1.45, 29.07 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.8-3.3 3.8=100 HB2 PHE 34 - HG12 ILE 80 far 0 100 0 - 7.4-8.5 HB2 PHE 83 - HG12 ILE 80 far 0 95 0 - 7.7-8.4 HB2 PHE 70 - HG12 ILE 80 far 0 83 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (1.72, 1.45, 29.07 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.4-2.6 2.9=100 HD2 LYS 77 - HG12 ILE 80 far 9 87 10 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 3376 from cnoeabs.peaks (0.84, 1.45, 29.07 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 80 + HG12 ILE 80 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 16 + HG12 ILE 80 OK 93 93 100 100 2.0-2.5 4588=79, 4586/2.1=63...(22) QG2 ILE 37 - HG12 ILE 80 far 0 100 0 - 5.6-6.3 QG1 VAL 18 - HG12 ILE 80 far 0 68 0 - 6.6-7.8 QG1 VAL 30 - HG12 ILE 80 far 0 100 0 - 8.3-9.5 QG2 ILE 40 - HG12 ILE 80 far 0 63 0 - 9.4-10.3 QD1 ILE 51 - HG12 ILE 80 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (1.45, 1.45, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 80 + HG12 ILE 80 OK 100 100 - 100 Peak 3378 from cnoeabs.peaks (0.36, 1.45, 29.07 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 ILE 37 - HG12 ILE 80 far 0 90 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (-0.18, 1.45, 29.07 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 21 - HG12 ILE 80 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (7.57, 0.36, 29.07 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.9-3.6 958/1.8=98, 960/2.1=90...(16) QD PHE 83 - HG13 ILE 80 far 9 93 10 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (3.42, 0.36, 29.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.6-2.7 3.8=100 HB2 PHE 83 - HG13 ILE 80 far 0 95 0 - 7.4-8.1 HB2 PHE 34 - HG13 ILE 80 far 0 100 0 - 7.8-9.1 HB2 PHE 70 - HG13 ILE 80 far 0 83 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3382 from cnoeabs.peaks (1.72, 0.36, 29.07 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 80 + HG13 ILE 80 OK 100 100 100 100 3.0-3.0 2.9=100 HD2 LYS 77 - HG13 ILE 80 far 0 87 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (0.84, 0.36, 29.07 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 ILE 16 + HG13 ILE 80 OK 93 93 100 100 2.4-3.1 4588/1.8=65, 4586/2.1=62...(25) QG1 VAL 18 - HG13 ILE 80 far 0 68 0 - 5.6-6.5 QG2 ILE 37 - HG13 ILE 80 far 0 100 0 - 6.4-7.6 QG1 VAL 30 - HG13 ILE 80 far 0 100 0 - 8.1-8.8 QD1 ILE 51 - HG13 ILE 80 far 0 63 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (1.45, 0.36, 29.07 ppm; 3.42 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 HG3 LYS 94 - HG13 ILE 80 far 0 97 0 - 6.7-10.4 QG2 THR 67 - HG13 ILE 80 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3385 from cnoeabs.peaks (0.36, 0.36, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 80 + HG13 ILE 80 OK 100 100 - 100 Peak 3386 from cnoeabs.peaks (-0.18, 0.36, 29.07 ppm; 3.75 A): 1 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 QD2 LEU 21 - HG13 ILE 80 far 0 99 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (7.57, -0.18, 12.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + QD1 ILE 80 OK 100 100 100 100 3.4-3.5 960=100, 958/2.1=83...(17) QD PHE 83 - QD1 ILE 80 far 0 93 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 3388 from cnoeabs.peaks (3.42, -0.18, 12.89 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + QD1 ILE 80 OK 100 100 100 100 3.8-3.9 3358=97, 3367/3372=81...(23) HB2 PHE 70 - QD1 ILE 80 far 0 83 0 - 7.7-8.6 HB2 PHE 34 - QD1 ILE 80 far 0 100 0 - 7.9-8.9 HB2 PHE 83 - QD1 ILE 80 far 0 95 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (1.72, -0.18, 12.89 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.2-2.4 3.2=95, 2.1/3372=72...(18) HD2 LYS 77 - QD1 ILE 80 far 13 87 15 - 4.1-6.2 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (0.84, -0.18, 12.89 ppm; 2.66 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 80 + QD1 ILE 80 OK 99 100 100 99 1.9-2.2 3372=86, 2.1/3389=45...(24) QG2 ILE 16 + QD1 ILE 80 OK 91 93 100 98 1.8-2.1 4586=40, 4588/2.1=33...(32) QG2 ILE 37 - QD1 ILE 80 far 0 100 0 - 6.1-6.7 QG1 VAL 18 - QD1 ILE 80 far 0 68 0 - 6.3-7.0 QG1 VAL 30 - QD1 ILE 80 far 0 100 0 - 8.0-8.7 QG2 ILE 40 - QD1 ILE 80 far 0 63 0 - 8.8-9.6 QD1 ILE 51 - QD1 ILE 80 far 0 63 0 - 9.3-10.1 QG2 VAL 30 - QD1 ILE 80 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3391 from cnoeabs.peaks (1.45, -0.18, 12.89 ppm; 3.16 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 QG2 THR 67 - QD1 ILE 80 far 0 100 0 - 6.5-7.7 HG3 LYS 94 - QD1 ILE 80 far 0 97 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (0.36, -0.18, 12.89 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 37 - QD1 ILE 80 far 0 90 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (-0.18, -0.18, 12.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 80 + QD1 ILE 80 OK 100 100 - 100 Peak 3394 from cnoeabs.peaks (7.96, 4.31, 56.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 81 + HA ASP 81 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 84 + HA ASP 81 OK 56 100 75 75 3.4-5.6 1211=27, 986/4498=26...(6) H VAL 30 - HA ASP 32 far 0 79 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (4.31, 4.31, 56.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 81 + HA ASP 81 OK 100 100 - 100 HA ASP 32 + HA ASP 32 OK 85 85 - 100 Peak 3396 from cnoeabs.peaks (2.72, 4.31, 56.84 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 81 + HA ASP 81 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3397 from cnoeabs.peaks (2.63, 4.31, 56.84 ppm; 2.89 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 81 + HA ASP 81 OK 97 100 100 97 2.6-2.9 3.0=90, 964/3.0=39...(5) HB3 ASP 32 + HA ASP 32 OK 85 87 100 98 3.0-3.0 3.0=88, 707/3.0=43...(10) Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (7.96, 2.72, 40.30 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 81 + HB2 ASP 81 OK 100 100 100 100 2.1-3.0 963=100, 964/1.8=79...(8) H ASP 84 - HB2 ASP 81 far 0 100 0 - 5.5-7.3 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (4.31, 2.72, 40.30 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 81 + HB2 ASP 81 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (2.72, 2.72, 40.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 81 + HB2 ASP 81 OK 100 100 - 100 Peak 3401 from cnoeabs.peaks (2.63, 2.72, 40.30 ppm; 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 81 + HB2 ASP 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 12 - HB2 ASP 81 far 0 99 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (7.96, 2.63, 40.30 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 81 + HB3 ASP 81 OK 100 100 100 100 2.2-3.2 964=100, 963/1.8=86...(6) H ASP 84 - HB3 ASP 81 far 0 100 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.31, 2.63, 40.30 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 81 + HB3 ASP 81 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (2.72, 2.63, 40.30 ppm; 2.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 81 + HB3 ASP 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (2.63, 2.63, 40.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 81 + HB3 ASP 81 OK 100 100 - 100 Peak 3406 from cnoeabs.peaks (8.49, 4.36, 59.12 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HA TRP 82 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 83 + HA TRP 82 OK 91 92 100 99 3.5-3.6 3.6=89, 378/3.0=46...(10) Violated in 0 structures by 0.00 A. Peak 3407 from cnoeabs.peaks (4.36, 4.36, 59.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + HA TRP 82 OK 100 100 - 100 Peak 3408 from cnoeabs.peaks (2.54, 4.36, 59.12 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HA TRP 82 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (3.09, 4.36, 59.12 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 82 + HA TRP 82 OK 100 100 100 100 3.0-3.0 3.0=100 HE3 LYS 77 - HA TRP 82 far 0 100 0 - 8.0-12.7 HE2 LYS 77 - HA TRP 82 far 0 76 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (5.26, 4.36, 59.12 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HA TRP 82 OK 100 100 100 100 3.6-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (7.39, 4.36, 59.12 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.91: * HE3 TRP 82 + HA TRP 82 OK 91 100 100 91 3.5-3.8 4724=71, 4725/3.0=48...(5) Violated in 14 structures by 0.07 A. Peak 3416 from cnoeabs.peaks (8.49, 2.54, 30.57 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HB2 TRP 82 OK 100 100 100 100 2.4-2.6 967=100, 968/1.8=73...(13) H PHE 83 + HB2 TRP 82 OK 89 92 100 97 3.6-3.8 378=65, 379/1.8=46...(15) Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (4.36, 2.54, 30.57 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + HB2 TRP 82 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (2.54, 2.54, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HB2 TRP 82 OK 100 100 - 100 Peak 3419 from cnoeabs.peaks (3.09, 2.54, 30.57 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 82 + HB2 TRP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 77 - HB2 TRP 82 far 0 76 0 - 7.1-10.0 HE3 LYS 77 - HB2 TRP 82 far 0 100 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (5.26, 2.54, 30.57 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HB2 TRP 82 OK 100 100 100 100 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3421 from cnoeabs.peaks (7.39, 2.54, 30.57 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HB2 TRP 82 OK 100 100 100 100 2.4-2.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (8.49, 3.09, 30.57 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HB3 TRP 82 OK 100 100 100 100 2.6-2.8 968=100, 967/1.8=70...(14) H PHE 83 + HB3 TRP 82 OK 88 92 100 96 2.5-2.8 378/1.8=51, 379=48...(16) Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (4.36, 3.09, 30.57 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + HB3 TRP 82 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (2.54, 3.09, 30.57 ppm; 2.71 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HB3 TRP 82 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (3.09, 3.09, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 82 + HB3 TRP 82 OK 100 100 - 100 Peak 3430 from cnoeabs.peaks (5.26, 3.09, 30.57 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HB3 TRP 82 OK 100 100 100 100 2.7-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (7.39, 3.09, 30.57 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HB3 TRP 82 OK 100 100 100 100 4.0-4.1 4725=94, 3411/3.0=69...(6) Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (8.49, 5.26, 126.58 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HD1 TRP 82 OK 100 100 100 100 5.0-5.1 969=100, 967/4580=84...(9) H PHE 83 + HD1 TRP 82 OK 92 92 100 100 3.8-4.4 378/4580=69, 4.3/4581=62...(12) Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (2.54, 5.26, 126.58 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HD1 TRP 82 OK 100 100 100 100 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (3.09, 5.26, 126.58 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 82 + HD1 TRP 82 OK 100 100 100 100 2.7-2.8 3.9=100 HB2 TYR 33 - HD1 TRP 82 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (5.26, 5.26, 126.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HD1 TRP 82 OK 100 100 - 100 Peak 3442 from cnoeabs.peaks (9.78, 5.26, 126.58 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 82 + HD1 TRP 82 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (4.36, 7.39, 120.51 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + HE3 TRP 82 OK 100 100 100 100 3.5-3.8 3411=100, 3.0/4725=67...(5) Violated in 0 structures by 0.00 A. Peak 3448 from cnoeabs.peaks (2.54, 7.39, 120.51 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HE3 TRP 82 OK 100 100 100 100 2.4-2.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (3.09, 7.39, 120.51 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 82 + HE3 TRP 82 OK 100 100 100 100 4.0-4.1 4.2=100 HE2 LYS 77 - HE3 TRP 82 far 0 76 0 - 6.5-10.2 HE3 LYS 77 - HE3 TRP 82 far 0 100 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (7.39, 7.39, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HE3 TRP 82 OK 100 100 - 100 Peak 3453 from cnoeabs.peaks (7.04, 7.39, 120.51 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 82 + HE3 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 70 - HE3 TRP 82 far 0 93 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (7.39, 7.04, 121.57 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3463 from cnoeabs.peaks (7.04, 7.04, 121.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HZ3 TRP 82 OK 100 100 - 100 Peak 3464 from cnoeabs.peaks (7.34, 7.04, 121.57 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 4.3-4.3 4.3=100 H GLY 38 - HZ3 TRP 82 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (7.14, 7.04, 121.57 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (9.78, 7.34, 114.08 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (7.04, 7.34, 114.08 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (7.34, 7.34, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 82 + HZ2 TRP 82 OK 100 100 - 100 Peak 3475 from cnoeabs.peaks (7.14, 7.34, 114.08 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3483 from cnoeabs.peaks (7.04, 7.14, 124.25 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HH2 TRP 82 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 3484 from cnoeabs.peaks (7.34, 7.14, 124.25 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 82 + HH2 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 H GLY 38 - HH2 TRP 82 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (7.14, 7.14, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HH2 TRP 82 OK 100 100 - 100 Peak 3486 from cnoeabs.peaks (8.48, 4.66, 59.51 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA PHE 83 OK 100 100 100 100 2.9-2.9 3.0=100 H TRP 82 + HA PHE 83 OK 70 92 100 76 5.0-5.1 3502/3.0=31, 372/3.6=31...(5) H ILE 93 - HA PHE 83 far 0 78 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (4.66, 4.66, 59.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 83 + HA PHE 83 OK 100 100 - 100 Peak 3488 from cnoeabs.peaks (3.43, 4.66, 59.51 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + HA PHE 83 OK 100 100 100 100 2.4-2.4 3.0=100 HA ILE 80 - HA PHE 83 far 0 95 0 - 5.6-6.2 HB2 PHE 34 - HA PHE 83 far 0 93 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3489 from cnoeabs.peaks (3.48, 4.66, 59.51 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + HA PHE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (7.55, 4.66, 59.51 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + HA PHE 83 OK 100 100 100 100 2.0-2.7 3.7=100 H ILE 80 - HA PHE 83 far 0 90 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (8.48, 3.43, 40.44 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 83 + HB2 PHE 83 OK 100 100 100 100 3.7-3.7 4.0=100 H TRP 82 - HB2 PHE 83 far 0 92 0 - 6.0-6.2 H ILE 93 - HB2 PHE 83 far 0 78 0 - 6.2-6.9 H LEU 21 - HB2 PHE 83 far 0 97 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (4.66, 3.43, 40.44 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.4-2.4 3.0=100 HA PRO 92 - HB2 PHE 83 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (3.43, 3.43, 40.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 83 + HB2 PHE 83 OK 100 100 - 100 Peak 3497 from cnoeabs.peaks (3.48, 3.43, 40.44 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + HB2 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (7.55, 3.43, 40.44 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.5-2.8 2.4=100 H ILE 80 - HB2 PHE 83 far 0 90 0 - 7.0-7.5 H TYR 33 - HB2 PHE 83 far 0 68 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (8.48, 3.48, 40.44 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.6-2.7 4.0=100 H TRP 82 + HB3 PHE 83 OK 82 92 100 89 4.7-5.0 4.6/978=48, 1201/2.4=28...(8) H ILE 93 - HB3 PHE 83 far 0 78 0 - 7.3-7.8 H LEU 21 - HB3 PHE 83 far 0 97 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (4.66, 3.48, 40.44 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 83 + HB3 PHE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 92 - HB3 PHE 83 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (3.43, 3.48, 40.44 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + HB3 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 80 + HB3 PHE 83 OK 82 95 100 87 3.5-4.1 4491=46, 6500/6884=28...(11) HB2 PHE 34 - HB3 PHE 83 far 0 93 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3505 from cnoeabs.peaks (3.48, 3.48, 40.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + HB3 PHE 83 OK 100 100 - 100 Peak 3509 from cnoeabs.peaks (7.55, 3.48, 40.44 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.3-2.4 2.4=100 H ILE 80 + HB3 PHE 83 OK 29 90 35 91 5.2-5.9 3.0/4491=57...(11) H TYR 33 - HB3 PHE 83 far 0 68 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (3.43, 6.98, 131.11 ppm; 5.16 A): 6 out of 8 assignments used, quality = 1.00: * HB2 PHE 83 + QE PHE 83 OK 100 100 100 100 4.4-4.5 4.4=100 HB2 PHE 34 + QE PHE 83 OK 93 93 100 100 2.7-3.9 ~4813=62, ~4804=54...(22) HA ILE 80 + QE PHE 83 OK 91 94 100 96 5.6-6.4 4491/4.4=64, 3352/2.2=42...(10) HB2 PHE 70 + QE PHE 70 OK 72 72 100 100 4.4-4.4 4.4=100 HB2 PHE 34 + QE PHE 70 OK 65 65 100 100 2.0-3.0 4773/2.2=89, ~4774=73...(28) HA ILE 80 + QE PHE 70 OK 23 66 40 88 6.0-7.2 3.8/6536=57...(10) HB2 PHE 83 - QE PHE 70 far 0 75 0 - 7.5-8.7 HB2 PHE 70 - QE PHE 83 far 0 99 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (3.48, 6.98, 131.11 ppm; 6.20 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PHE 83 + QE PHE 83 OK 100 100 100 100 4.4-4.4 4.4=100 HB3 PHE 83 + QE PHE 70 OK 37 75 95 52 6.6-7.7 2.4/3532=44, 4.4/4620=4...(4) HB2 ASN 14 + QE PHE 70 OK 28 71 40 99 6.9-9.1 4522/6217=81...(5) HD3 PRO 74 - QE PHE 70 far 0 67 0 - 7.9-8.5 HA ILE 27 - QE PHE 70 far 0 36 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (6.98, 6.98, 131.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 83 + QE PHE 83 OK 100 100 - 100 QE PHE 70 + QE PHE 70 OK 62 62 - 100 Peak 3525 from cnoeabs.peaks (7.55, 6.98, 131.11 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * QD PHE 83 + QE PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 H ILE 80 + QE PHE 83 OK 83 90 95 96 5.2-6.3 3.6/6467=36, 3.7/4834=25...(16) QD PHE 83 + QE PHE 70 OK 73 74 100 98 4.7-5.9 3532=38, ~7039=32...(20) H ILE 80 + QE PHE 70 OK 56 62 95 96 4.9-6.2 1193/6392=47...(13) H TYR 33 - QE PHE 83 far 0 68 0 - 6.5-7.1 H TYR 33 - QE PHE 70 far 0 44 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (8.48, 7.55, 131.99 ppm; 5.77 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 83 + QD PHE 83 OK 100 100 100 100 2.8-3.5 4.4=100 H TRP 82 + QD PHE 83 OK 92 92 100 100 4.3-5.0 969/4721=71...(16) H ILE 93 - QD PHE 83 far 0 78 0 - 7.7-8.3 H LEU 21 - QD PHE 83 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (4.66, 7.55, 131.99 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 83 + QD PHE 83 OK 100 100 100 100 2.0-2.7 3.7=100 HA PRO 92 - QD PHE 83 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (3.43, 7.55, 131.99 ppm; 4.68 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PHE 83 + QD PHE 83 OK 100 100 100 100 2.5-2.8 2.4=100 HA ILE 80 + QD PHE 83 OK 93 94 100 99 3.8-4.7 4491/2.4=79, 3352=38...(16) HB2 PHE 34 + QD PHE 83 OK 93 93 100 100 4.5-5.3 2.4/4813=80, 4.4/4678=39...(21) HB2 PHE 70 - QD PHE 83 far 0 99 0 - 9.3-10.2 HB2 SER 89 - QD PHE 83 far 0 82 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (3.48, 7.55, 131.99 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + QD PHE 83 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 3532 from cnoeabs.peaks (6.98, 7.55, 131.99 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 83 + QD PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 70 + QD PHE 83 OK 89 90 100 98 4.7-5.9 ~7039=36, ~4577=32...(21) HZ PHE 88 - QD PHE 83 far 0 100 0 - 8.3-10.1 HE22 GLN 19 - QD PHE 83 far 0 71 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (7.55, 7.55, 131.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 83 + QD PHE 83 OK 100 100 - 100 Peak 3534 from cnoeabs.peaks (7.95, 4.46, 58.26 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 84 + HA ASP 84 OK 100 100 100 100 2.4-2.9 2.9=100 H ASP 81 - HA ASP 84 far 0 100 0 - 6.2-6.8 HE21 GLN 19 - HA ASP 84 far 0 100 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (4.46, 4.46, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 84 + HA ASP 84 OK 100 100 - 100 Peak 3536 from cnoeabs.peaks (3.19, 4.46, 58.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 84 + HA ASP 84 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (2.78, 4.46, 58.26 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 84 + HA ASP 84 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (7.95, 3.19, 41.76 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 84 + HB2 ASP 84 OK 100 100 100 100 2.8-3.2 985=100, 986/1.8=87...(10) H ASP 81 + HB2 ASP 84 OK 89 100 100 89 4.4-4.9 3542/1.8=36, 4.4/6639=33...(9) HE21 GLN 19 - HB2 ASP 84 far 0 100 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (4.46, 3.19, 41.76 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 84 + HB2 ASP 84 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 86 - HB2 ASP 84 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (3.19, 3.19, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 84 + HB2 ASP 84 OK 100 100 - 100 Peak 3541 from cnoeabs.peaks (2.78, 3.19, 41.76 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 84 + HB2 ASP 84 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (7.95, 2.78, 41.76 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 84 + HB3 ASP 84 OK 100 100 100 100 2.1-3.2 986=100, 985/1.8=83...(11) H ASP 81 + HB3 ASP 84 OK 88 100 100 88 4.4-5.0 3538/1.8=32, 4.4/6518=31...(9) HD21 ASN 14 - HB3 PHE 70 far 11 75 15 - 3.9-7.7 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (4.46, 2.78, 41.76 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 84 + HB3 ASP 84 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 86 - HB3 ASP 84 far 0 100 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (3.19, 2.78, 41.76 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 84 + HB3 ASP 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 97 - HB3 PHE 70 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (2.78, 2.78, 41.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 84 + HB3 ASP 84 OK 100 100 - 100 HB3 PHE 70 + HB3 PHE 70 OK 99 99 - 100 Peak 3546 from cnoeabs.peaks (8.62, 3.88, 45.91 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + HA2 GLY 85 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (3.88, 3.88, 45.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 85 + HA2 GLY 85 OK 100 100 - 100 Peak 3548 from cnoeabs.peaks (4.26, 3.88, 45.91 ppm; 2.62 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 85 + HA2 GLY 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (8.62, 4.26, 45.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + HA3 GLY 85 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (3.88, 4.26, 45.91 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 85 + HA3 GLY 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (4.26, 4.26, 45.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 85 + HA3 GLY 85 OK 100 100 - 100 HA3 GLY 64 + HA3 GLY 64 OK 38 38 - 100 Peak 3552 from cnoeabs.peaks (8.01, 4.46, 54.83 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + HA LYS 86 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (4.46, 4.46, 54.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 3554 from cnoeabs.peaks (2.07, 4.46, 54.83 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3555 from cnoeabs.peaks (2.28, 4.46, 54.83 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (1.50, 4.46, 54.83 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.6-3.8 3583=81, 1.8/3557=77...(19) HG13 ILE 93 - HA LYS 86 poor 14 68 20 - 5.0-5.8 HG2 LYS 94 - HA LYS 86 far 0 97 0 - 9.5-11.7 Violated in 17 structures by 0.05 A. Peak 3557 from cnoeabs.peaks (1.25, 4.46, 54.83 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.7-2.9 4.0=68, 1.8/3556=68...(17) Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (1.54, 4.46, 54.83 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.4-3.3 3603=78, 1.8/3613=53...(21) HG13 ILE 93 - HA LYS 86 far 0 81 0 - 5.0-5.8 HB3 GLU 87 - HA LYS 86 far 0 89 0 - 5.7-5.8 HB3 LYS 94 - HA LYS 86 far 0 100 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (1.42, 4.46, 54.83 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.0-2.7 3613=100, 1.8/3558=89...(22) HG3 LYS 94 - HA LYS 86 far 0 83 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (8.01, 2.07, 32.16 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.5-3.6 4.0=100 H PHE 34 - HB2 LYS 86 far 0 73 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3563 from cnoeabs.peaks (4.46, 2.07, 32.16 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.5-2.7 3.0=100 HA PHE 88 - HB2 LYS 86 far 0 83 0 - 5.5-5.9 HA ASP 84 - HB2 LYS 86 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 3564 from cnoeabs.peaks (2.07, 2.07, 32.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 Peak 3565 from cnoeabs.peaks (2.28, 2.07, 32.16 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 36 - HB2 LYS 86 far 0 81 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3566 from cnoeabs.peaks (1.50, 2.07, 32.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.4-2.6 2.8=100 HG13 ILE 93 + HB2 LYS 86 OK 20 68 40 74 4.7-5.7 ~6841=31, 994/992=22...(8) Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (1.25, 2.07, 32.16 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.0-3.0 2.8=100 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (1.54, 2.07, 32.16 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.1-3.7 3.4=100 HG13 ILE 93 + HB2 LYS 86 OK 36 81 60 74 4.7-5.7 ~6841=32, 3578/1.8=28...(6) HB3 GLU 87 - HB2 LYS 86 far 0 89 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (1.42, 2.07, 32.16 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.5-3.5 3.4=100 HG3 LYS 94 - HB2 LYS 86 far 0 83 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (8.01, 2.28, 32.16 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-2.4 993=100, 992/1.8=84...(24) H PHE 34 - HB3 LYS 86 far 0 73 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (4.46, 2.28, 32.16 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 84 + HB3 LYS 86 OK 21 100 35 60 4.9-5.7 6622/993=47, 3593/2.8=12...(4) HA PHE 88 - HB3 LYS 86 far 0 83 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (2.07, 2.28, 32.16 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (2.28, 2.28, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HG2 MET 50 + HG2 MET 50 OK 84 84 - 100 Peak 3576 from cnoeabs.peaks (1.50, 2.28, 32.16 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-2.4 2.8=100 HB2 LYS 41 + HG2 MET 50 OK 53 54 100 98 2.5-3.9 5661/2.9=30, 3.0/5467=29...(25) HG13 ILE 93 + HB3 LYS 86 OK 47 68 100 69 3.7-4.6 2.1/6841=34, 994/993=22...(8) HG3 LYS 41 - HG2 MET 50 far 0 80 0 - 5.2-6.6 HG2 LYS 44 - HG2 MET 50 far 0 61 0 - 7.3-11.2 HG2 LYS 45 - HG2 MET 50 far 0 68 0 - 8.5-11.3 HG2 LYS 94 - HB3 LYS 86 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (1.25, 2.28, 32.16 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.5-2.6 2.8=100 Violated in 0 structures by 0.00 A. Peak 3578 from cnoeabs.peaks (1.54, 2.28, 32.16 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.4-4.2 3.4=100 HG13 ILE 93 + HB3 LYS 86 OK 61 81 100 75 3.7-4.6 2.1/6841=41, 6810/993=27...(8) HB3 PRO 49 - HG2 MET 50 far 3 66 5 - 5.1-6.1 HB3 GLU 87 - HB3 LYS 86 far 0 89 0 - 6.3-6.8 HG3 LYS 44 - HG2 MET 50 far 0 81 0 - 7.0-10.9 HG2 LYS 45 - HG2 MET 50 far 0 52 0 - 8.5-11.3 HB3 LYS 94 - HB3 LYS 86 far 0 100 0 - 8.8-9.7 Violated in 1 structures by 0.01 A. Peak 3579 from cnoeabs.peaks (1.42, 2.28, 32.16 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.5-4.0 3.4=100 HG2 LYS 41 + HG2 MET 50 OK 53 59 90 100 4.2-5.5 5672/3.3=58, 3.0/5464=32...(24) HG13 ILE 51 - HG2 MET 50 far 0 81 0 - 5.9-8.2 HG3 LYS 94 - HB3 LYS 86 far 0 83 0 - 8.2-10.3 HG3 LYS 45 - HG2 MET 50 far 0 70 0 - 8.4-11.8 QB ALA 78 - HB3 LYS 86 far 0 76 0 - 9.4-10.4 Violated in 3 structures by 0.01 A. Peak 3582 from cnoeabs.peaks (8.01, 1.50, 25.90 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.5-3.9 995/1.8=96, 993/2.8=86...(21) H PHE 34 - HG2 LYS 86 far 0 73 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3583 from cnoeabs.peaks (4.46, 1.50, 25.90 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.6-3.8 3556=100, 3557/1.8=85...(19) HA ASP 84 - HG2 LYS 86 far 0 100 0 - 5.8-7.0 HA PHE 88 - HG2 LYS 86 far 0 83 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3584 from cnoeabs.peaks (2.07, 1.50, 25.90 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-2.6 2.8=100 Violated in 0 structures by 0.00 A. Peak 3585 from cnoeabs.peaks (2.28, 1.50, 25.90 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.4 2.8=100 HG3 GLN 36 - HG2 LYS 86 far 0 81 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (1.50, 1.50, 25.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 Peak 3587 from cnoeabs.peaks (1.25, 1.50, 25.90 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3588 from cnoeabs.peaks (1.54, 1.50, 25.90 ppm; 2.64 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.6-2.8 3606=91, 1.8/3616=59...(16) HG13 ILE 93 - HG2 LYS 86 far 0 81 0 - 6.0-6.9 HB3 GLU 87 - HG2 LYS 86 far 0 89 0 - 7.8-8.1 Violated in 18 structures by 0.07 A. Peak 3589 from cnoeabs.peaks (1.42, 1.50, 25.90 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=100 QB ALA 78 - HG2 LYS 86 far 0 76 0 - 8.4-9.4 HG3 LYS 94 - HG2 LYS 86 far 0 83 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (2.45, 1.50, 25.90 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-2.6 3.9=100 HG2 GLN 36 - HG2 LYS 86 far 0 68 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (2.67, 1.50, 25.90 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (8.01, 1.25, 25.90 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-2.8 995=100, 993/2.8=78...(19) Violated in 0 structures by 0.00 A. Peak 3593 from cnoeabs.peaks (4.46, 1.25, 25.90 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.7-2.9 3557=100, 3556/1.8=76...(17) HA ASP 84 + HG3 LYS 86 OK 26 100 50 53 5.1-6.1 6622/995=47, 3573/2.8=11 HA PHE 88 - HG3 LYS 86 far 0 83 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (2.07, 1.25, 25.90 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.0-3.0 2.8=100 Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (2.28, 1.25, 25.90 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-2.6 2.8=100 HG3 GLN 36 - HG3 LYS 86 far 0 81 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (1.50, 1.25, 25.90 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 93 - HG3 LYS 86 far 0 68 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 3597 from cnoeabs.peaks (1.25, 1.25, 25.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 3598 from cnoeabs.peaks (1.54, 1.25, 25.90 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG13 ILE 93 - HG3 LYS 86 far 0 81 0 - 5.7-6.4 HB3 GLU 87 - HG3 LYS 86 far 0 89 0 - 8.0-8.1 HB3 LYS 94 - HG3 LYS 86 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (1.42, 1.25, 25.90 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 LYS 94 - HG3 LYS 86 far 0 83 0 - 8.6-11.3 QB ALA 78 - HG3 LYS 86 far 0 76 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (2.45, 1.25, 25.90 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.8 3.9=100 HG2 GLN 36 - HG3 LYS 86 far 0 68 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (2.67, 1.25, 25.90 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.8-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (8.01, 1.54, 27.73 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + HD2 LYS 86 OK 100 100 100 100 4.3-4.7 997/1.8=93, 3.0/3558=89...(19) Violated in 2 structures by 0.00 A. Peak 3603 from cnoeabs.peaks (4.46, 1.54, 27.73 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.3 3558=100, 3613/1.8=64...(21) HA ASP 84 - HD2 LYS 86 far 0 100 0 - 7.2-8.5 HA PHE 88 - HD2 LYS 86 far 0 83 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (2.07, 1.54, 27.73 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.1-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 3605 from cnoeabs.peaks (2.28, 1.54, 27.73 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 3.4-4.2 3.4=100 HG3 GLN 36 - HD2 LYS 86 far 0 81 0 - 8.9-11.3 Violated in 7 structures by 0.02 A. Peak 3606 from cnoeabs.peaks (1.50, 1.54, 27.73 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.6-2.8 3588=100, 3616/1.8=62...(16) HG13 ILE 93 - HD2 LYS 86 far 0 68 0 - 6.8-8.2 Violated in 10 structures by 0.01 A. Peak 3607 from cnoeabs.peaks (1.25, 1.54, 27.73 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (1.54, 1.54, 27.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 Peak 3609 from cnoeabs.peaks (1.42, 1.54, 27.73 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 78 - HD2 LYS 86 far 0 76 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3610 from cnoeabs.peaks (2.45, 1.54, 27.73 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 36 - HD2 LYS 86 far 0 68 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3611 from cnoeabs.peaks (2.67, 1.54, 27.73 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3612 from cnoeabs.peaks (8.01, 1.42, 27.73 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD3 LYS 86 OK 100 100 100 100 4.0-4.3 997=100, 995/3.0=92...(19) H PHE 34 - HG13 ILE 51 far 0 62 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (4.46, 1.42, 27.73 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.0-2.7 3559=98, 3558/1.8=88...(22) HA ASP 84 - HD3 LYS 86 far 0 100 0 - 7.1-8.3 HA PHE 88 - HD3 LYS 86 far 0 83 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 3614 from cnoeabs.peaks (2.07, 1.42, 27.73 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.5-3.5 3.4=100 HB2 LYS 35 - HG13 ILE 51 far 0 73 0 - 8.8-9.5 HB2 GLU 28 - HG13 ILE 51 far 0 88 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3615 from cnoeabs.peaks (2.28, 1.42, 27.73 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.5-4.0 3.4=100 HG2 MET 50 - HG13 ILE 51 far 0 88 0 - 5.9-8.2 HG2 GLU 28 - HG13 ILE 51 far 0 71 0 - 7.2-9.5 Violated in 0 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (1.50, 1.42, 27.73 ppm; 2.80 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=85, 3588/1.8=70...(16) HG LEU 53 - HG13 ILE 51 far 0 91 0 - 6.2-7.4 HG13 ILE 93 - HD3 LYS 86 far 0 68 0 - 6.5-7.7 HB2 LYS 41 - HG13 ILE 51 far 0 57 0 - 6.7-8.8 HG3 LYS 41 - HG13 ILE 51 far 0 83 0 - 8.8-10.6 Violated in 20 structures by 0.14 A. Peak 3617 from cnoeabs.peaks (1.25, 1.42, 27.73 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 98 - HG13 ILE 51 far 0 76 0 - 7.5-9.3 QG2 THR 26 - HG13 ILE 51 far 0 78 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (1.54, 1.42, 27.73 ppm; 2.52 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 49 + HG13 ILE 51 OK 51 68 90 82 2.7-4.9 5762/1.8=18, ~5743=14...(20) HB3 GLU 87 - HD3 LYS 86 far 0 89 0 - 5.9-7.8 HG13 ILE 93 - HD3 LYS 86 far 0 81 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (1.42, 1.42, 27.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 HG13 ILE 51 + HG13 ILE 51 OK 84 84 - 100 Peak 3620 from cnoeabs.peaks (2.45, 1.42, 27.73 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 28 - HG13 ILE 51 far 0 73 0 - 7.2-9.7 HG2 GLN 36 - HD3 LYS 86 far 0 68 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (2.67, 1.42, 27.73 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3623 from cnoeabs.peaks (4.46, 2.45, 42.29 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.0-5.0 3558/3.0=96, 3613/3.0=89...(13) HA PHE 88 - HE2 LYS 86 far 0 83 0 - 6.9-10.0 HA ASP 84 - HE2 LYS 86 far 0 100 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 3624 from cnoeabs.peaks (2.07, 2.45, 42.29 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-4.4 4.7=100 HB3 GLU 23 - HB3 ASP 56 far 0 75 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 3625 from cnoeabs.peaks (2.28, 2.45, 42.29 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.9-4.6 2.8/3626=70, 3635/1.8=65...(18) HG3 GLN 36 - HE2 LYS 86 far 0 81 0 - 7.3-10.0 Violated in 17 structures by 0.24 A. Peak 3626 from cnoeabs.peaks (1.50, 2.45, 42.29 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-2.6 3.9=81, 3588/3.0=72...(12) HG13 ILE 93 - HE2 LYS 86 far 0 68 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3627 from cnoeabs.peaks (1.25, 2.45, 42.29 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.8 3.9=88, 1.8/3626=76...(13) QG2 THR 59 + HB3 ASP 56 OK 38 47 100 80 3.6-5.1 4.0/5905=34, 4.2/5932=32...(6) Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (1.54, 2.45, 42.29 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 63 - HB3 ASP 56 far 0 71 0 - 5.1-6.6 HB3 LEU 62 - HB3 ASP 56 far 0 66 0 - 6.3-7.0 HB3 GLU 87 - HE2 LYS 86 far 0 89 0 - 6.5-9.7 HG13 ILE 93 - HE2 LYS 86 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (1.42, 2.45, 42.29 ppm; 3.39 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 63 + HB3 ASP 56 OK 56 72 95 82 2.6-5.0 7111=24, 5886/849=23...(10) HG2 LYS 63 + HB3 ASP 56 OK 52 72 90 81 3.0-5.0 7111=24, 1.8/7111=23...(10) HG3 LYS 61 - HB3 ASP 56 poor 16 80 20 - 2.9-7.0 HG2 LYS 61 - HB3 ASP 56 poor 16 80 20 - 2.5-6.8 QB ALA 78 - HE2 LYS 86 far 0 76 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (2.45, 2.45, 42.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 56 + HB3 ASP 56 OK 79 79 - 100 Peak 3631 from cnoeabs.peaks (2.67, 2.45, 42.29 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3633 from cnoeabs.peaks (4.46, 2.67, 42.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.9-5.1 3558/3.0=96, 3613/3.0=90...(13) HA PHE 88 - HE3 LYS 86 far 0 83 0 - 7.2-10.0 HA ASP 84 - HE3 LYS 86 far 0 100 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3634 from cnoeabs.peaks (2.07, 2.67, 42.29 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.6-4.4 4.7=97, 1.8/3635=83...(17) Violated in 0 structures by 0.00 A. Peak 3635 from cnoeabs.peaks (2.28, 2.67, 42.29 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.1-4.8 3625/1.8=88, 4.7=87...(17) HG3 GLN 36 - HE3 LYS 86 far 0 81 0 - 7.6-10.8 Violated in 18 structures by 0.16 A. Peak 3636 from cnoeabs.peaks (1.50, 2.67, 42.29 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-3.0 3.9=91, 3626/1.8=78...(11) HG13 ILE 93 - HE3 LYS 86 far 0 68 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3637 from cnoeabs.peaks (1.25, 2.67, 42.29 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.8-4.0 3.9=95, 1.8/3636=76...(12) Violated in 2 structures by 0.01 A. Peak 3638 from cnoeabs.peaks (1.54, 2.67, 42.29 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 87 - HE3 LYS 86 far 0 89 0 - 6.4-9.6 HG13 ILE 93 - HE3 LYS 86 far 0 81 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (1.42, 2.67, 42.29 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 78 - HE3 LYS 86 far 0 76 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (2.45, 2.67, 42.29 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 36 - HE3 LYS 86 far 0 68 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 3641 from cnoeabs.peaks (2.67, 2.67, 42.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 Peak 3642 from cnoeabs.peaks (8.19, 4.70, 55.31 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 87 + HA GLU 87 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 20 - HA GLU 87 far 0 83 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 3643 from cnoeabs.peaks (4.70, 4.70, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 87 + HA GLU 87 OK 100 100 - 100 Peak 3644 from cnoeabs.peaks (1.88, 4.70, 55.31 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 87 + HA GLU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 92 + HA GLU 87 OK 84 89 100 95 5.0-5.6 4.1/7206=85, ~3768=25...(6) Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (1.56, 4.70, 55.31 ppm; 5.70 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 87 + HA GLU 87 OK 100 100 100 100 2.4-2.6 3.0=100 HD2 LYS 86 + HA GLU 87 OK 71 89 80 100 5.6-7.3 4355/3.0=75, ~408=73...(12) HB3 LYS 94 - HA GLU 87 far 0 78 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (1.80, 4.70, 55.31 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 87 + HA GLU 87 OK 100 100 100 100 2.2-4.0 3.8=100 HB ILE 93 - HA GLU 87 poor 19 99 25 78 5.0-6.6 4.0/7206=53, 2.1/6819=25...(6) HB2 LYS 94 - HA GLU 87 far 0 78 0 - 8.5-10.4 Violated in 8 structures by 0.03 A. Peak 3647 from cnoeabs.peaks (2.20, 4.70, 55.31 ppm; 4.24 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLU 87 + HA GLU 87 OK 100 100 100 100 3.2-3.6 3.8=100 HB2 PHE 88 + HA GLU 87 OK 74 83 100 89 4.2-4.7 3.6/412=74, 6747/6764=24...(6) HB3 PRO 92 + HA GLU 87 OK 51 63 100 81 4.3-5.1 4.1/7206=62, 1.8/3644=24...(5) HG3 PRO 92 - HA GLU 87 far 0 73 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (8.19, 1.88, 31.71 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 87 + HB2 GLU 87 OK 100 100 100 100 2.5-3.0 1002=100, 3654/1.8=66...(5) H GLU 87 - HB2 PRO 92 far 0 70 0 - 7.0-7.6 H GLY 20 - HB2 PRO 92 far 0 51 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 3649 from cnoeabs.peaks (4.70, 1.88, 31.71 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 87 + HB2 GLU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 87 - HB2 PRO 92 far 3 70 5 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 3650 from cnoeabs.peaks (1.88, 1.88, 31.71 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 87 + HB2 GLU 87 OK 100 100 - 100 HB2 PRO 92 + HB2 PRO 92 OK 56 56 - 100 HB3 LYS 44 + HB3 LYS 44 OK 37 37 - 100 HB2 LYS 44 + HB2 LYS 44 OK 28 28 - 100 Peak 3651 from cnoeabs.peaks (1.56, 1.88, 31.71 ppm; 2.65 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLU 87 + HB2 GLU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 44 + HB3 LYS 44 OK 50 53 100 94 2.2-3.0 2.9=74, 192/4.6=14...(37) HG3 LYS 44 + HB2 LYS 44 OK 43 45 100 94 2.2-3.0 2.9=74, 192/4.6=14...(37) HD2 LYS 86 - HB2 GLU 87 far 0 89 0 - 4.8-6.9 HB3 LYS 94 - HB2 PRO 92 far 0 47 0 - 6.0-7.3 HB3 GLU 87 - HB2 PRO 92 far 0 70 0 - 6.5-7.2 HD2 LYS 86 - HB2 PRO 92 far 0 56 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3652 from cnoeabs.peaks (1.80, 1.88, 31.71 ppm; 2.83 A): 1 out of 7 assignments used, quality = 0.97: * HG2 GLU 87 + HB2 GLU 87 OK 97 100 100 97 2.9-3.0 3.0=84, 1.8/3653=37...(10) HG2 GLU 87 - HB2 PRO 92 far 0 70 0 - 4.5-9.0 HB2 LYS 94 - HB2 PRO 92 far 0 47 0 - 6.0-8.1 HB ILE 93 - HB2 PRO 92 far 0 67 0 - 6.1-6.4 HB ILE 93 - HB2 GLU 87 far 0 99 0 - 7.8-9.0 HB2 GLN 48 - HB2 LYS 44 far 0 45 0 - 9.6-11.1 HB2 GLN 48 - HB3 LYS 44 far 0 53 0 - 9.8-11.2 Violated in 20 structures by 0.14 A. Peak 3653 from cnoeabs.peaks (2.20, 1.88, 31.71 ppm; 2.76 A): 3 out of 8 assignments used, quality = 0.99: * HG3 GLU 87 + HB2 GLU 87 OK 96 100 100 96 2.2-2.7 3.0=78, 1.8/3652=63...(6) HG3 PRO 92 + HB2 PRO 92 OK 44 44 100 100 2.7-2.7 2.3=100 HB3 PRO 92 + HB2 PRO 92 OK 37 37 100 100 1.8-1.8 1.8=100 HB3 PRO 92 - HB2 GLU 87 far 0 63 0 - 5.0-6.8 HG3 GLU 87 - HB2 PRO 92 far 0 70 0 - 5.9-8.8 HB2 PHE 88 - HB2 GLU 87 far 0 83 0 - 6.0-6.5 HG3 PRO 92 - HB2 GLU 87 far 0 73 0 - 6.6-8.3 HB2 PHE 88 - HB2 PRO 92 far 0 51 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (8.19, 1.56, 31.71 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HB3 GLU 87 OK 100 100 100 100 3.7-3.8 1002/1.8=94, 4.0=91...(5) Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (4.70, 1.56, 31.71 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 87 + HB3 GLU 87 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3656 from cnoeabs.peaks (1.88, 1.56, 31.71 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 87 + HB3 GLU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 92 - HB3 GLU 87 far 0 89 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (1.56, 1.56, 31.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 87 + HB3 GLU 87 OK 100 100 - 100 Peak 3658 from cnoeabs.peaks (1.80, 1.56, 31.71 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 87 + HB3 GLU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HB ILE 93 - HB3 GLU 87 far 0 99 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 3659 from cnoeabs.peaks (2.20, 1.56, 31.71 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 87 + HB3 GLU 87 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 88 + HB3 GLU 87 OK 44 83 70 76 5.0-5.7 3.6/414=57, 6747/6750=21...(6) HB3 PRO 92 - HB3 GLU 87 far 6 63 10 - 5.4-6.3 HG3 PRO 92 - HB3 GLU 87 far 0 73 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 3660 from cnoeabs.peaks (8.19, 1.80, 36.11 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 87 + HG2 GLU 87 OK 100 100 100 100 3.3-3.8 1004=100, 1005/1.8=94...(5) H GLY 20 - HG2 GLU 87 far 0 83 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (4.70, 1.80, 36.11 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 87 + HG2 GLU 87 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 8 structures by 0.04 A. Peak 3662 from cnoeabs.peaks (1.88, 1.80, 36.11 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 87 + HG2 GLU 87 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PRO 92 + HG2 GLU 87 OK 27 89 40 77 4.5-9.0 2.3/7166=36, 3.0/6684=25...(11) Violated in 0 structures by 0.00 A. Peak 3663 from cnoeabs.peaks (1.56, 1.80, 36.11 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 87 + HG2 GLU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 86 - HG2 GLU 87 far 0 89 0 - 5.2-7.9 HB3 LYS 94 - HG2 GLU 87 far 0 78 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3664 from cnoeabs.peaks (1.80, 1.80, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 87 + HG2 GLU 87 OK 100 100 - 100 Peak 3665 from cnoeabs.peaks (2.20, 1.80, 36.11 ppm; 2.47 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 87 + HG2 GLU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 92 - HG2 GLU 87 poor 18 63 60 47 3.2-8.1 2.3/7166=18, 3.0/6684=12...(9) HG3 PRO 92 - HG2 GLU 87 far 0 73 0 - 4.9-9.5 HB2 PHE 88 - HG2 GLU 87 far 0 83 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (8.19, 2.20, 36.11 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 87 + HG3 GLU 87 OK 100 100 100 100 1.9-3.4 1005=100, 1004/1.8=72...(8) H GLY 20 + HG2 GLU 65 OK 59 76 90 86 2.5-5.8 3.6/6689=41...(8) Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (4.70, 2.20, 36.11 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 87 + HG3 GLU 87 OK 100 100 100 100 3.2-3.6 3.8=100 HA LEU 53 - HG2 GLU 65 far 0 97 0 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 3668 from cnoeabs.peaks (1.88, 2.20, 36.11 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 87 + HG3 GLU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LYS 63 + HG2 GLU 65 OK 44 96 65 70 2.4-5.4 7101/3.0=37, ~7114=21...(6) HB2 PRO 92 - HG3 GLU 87 far 0 89 0 - 5.9-8.8 HB2 LEU 62 - HG2 GLU 65 far 0 94 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (1.56, 2.20, 36.11 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 87 + HG3 GLU 87 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 LYS 86 + HG3 GLU 87 OK 24 89 50 55 3.5-6.5 4355/1005=30...(4) HB3 LYS 94 - HG2 GLU 65 far 0 72 0 - 6.4-10.4 Violated in 0 structures by 0.00 A. Peak 3670 from cnoeabs.peaks (1.80, 2.20, 36.11 ppm; 2.47 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 87 + HG3 GLU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 65 + HG2 GLU 65 OK 52 67 100 78 2.3-3.0 3.0=57, 3.0/2986=23...(7) HB2 LYS 94 - HG2 GLU 65 far 0 72 0 - 6.8-11.4 HB ILE 93 - HG2 GLU 65 far 0 94 0 - 6.9-10.3 HG LEU 62 - HG2 GLU 65 far 0 91 0 - 7.7-11.0 HB ILE 93 - HG3 GLU 87 far 0 99 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3671 from cnoeabs.peaks (2.20, 2.20, 36.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 87 + HG3 GLU 87 OK 100 100 - 100 HG2 GLU 65 + HG2 GLU 65 OK 96 96 - 100 Peak 3672 from cnoeabs.peaks (9.16, 4.48, 56.41 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HA PHE 88 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (4.48, 4.48, 56.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 88 + HA PHE 88 OK 100 100 - 100 Peak 3674 from cnoeabs.peaks (2.18, 4.48, 56.41 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 88 + HA PHE 88 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 87 + HA PHE 88 OK 27 83 40 80 4.6-6.9 4363/3.0=25, ~4362=25...(9) HB3 PRO 92 - HA PHE 88 far 0 99 0 - 8.5-9.3 HB VAL 30 - HA PHE 88 far 0 92 0 - 9.4-10.6 HG3 PRO 92 - HA PHE 88 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (2.87, 4.48, 56.41 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 88 + HA PHE 88 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3679 from cnoeabs.peaks (6.21, 4.48, 56.41 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 88 + HA PHE 88 OK 100 100 100 100 2.1-3.1 3.7=100 QE TYR 33 + HA PHE 88 OK 97 98 100 99 2.6-4.4 4666=95, 4672/3.0=47...(8) Violated in 0 structures by 0.00 A. Peak 3680 from cnoeabs.peaks (9.16, 2.18, 41.86 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HB2 PHE 88 OK 100 100 100 100 2.5-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.48, 2.18, 41.86 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 88 + HB2 PHE 88 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 86 - HB2 PHE 88 far 0 83 0 - 7.5-8.9 HA ASP 84 - HB2 PHE 88 far 0 73 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 3682 from cnoeabs.peaks (2.18, 2.18, 41.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 88 + HB2 PHE 88 OK 100 100 - 100 Peak 3683 from cnoeabs.peaks (2.87, 2.18, 41.86 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 88 + HB2 PHE 88 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (6.95, 2.18, 41.86 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 88 + HB2 PHE 88 OK 100 100 100 100 4.4-4.5 4.4=100 HZ PHE 88 + HB2 PHE 88 OK 62 63 100 99 5.8-5.8 5.8=81, 4629/2.5=63...(9) HZ PHE 83 - HB2 PHE 88 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (6.21, 2.18, 41.86 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 88 + HB2 PHE 88 OK 100 100 100 100 2.3-2.7 2.5=100 QE TYR 33 + HB2 PHE 88 OK 88 98 90 99 4.1-6.2 4666/3.0=58, 4672=55...(13) Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (9.16, 2.87, 41.86 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HB3 PHE 88 OK 100 100 100 100 2.6-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3689 from cnoeabs.peaks (4.48, 2.87, 41.86 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 88 + HB3 PHE 88 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 86 - HB3 PHE 88 far 0 83 0 - 7.1-9.2 HA ASP 84 - HB3 PHE 88 far 0 73 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 3690 from cnoeabs.peaks (2.18, 2.87, 41.86 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 88 + HB3 PHE 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 87 - HB3 PHE 88 far 0 83 0 - 5.8-7.8 HB3 PRO 92 - HB3 PHE 88 far 0 99 0 - 8.0-9.0 HB VAL 30 - HB3 PHE 88 far 0 92 0 - 8.2-10.0 HG3 PRO 92 - HB3 PHE 88 far 0 100 0 - 9.0-10.3 HG2 GLU 65 - HB3 PHE 88 far 0 92 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3691 from cnoeabs.peaks (2.87, 2.87, 41.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 88 + HB3 PHE 88 OK 100 100 - 100 Peak 3694 from cnoeabs.peaks (6.95, 2.87, 41.86 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 88 + HB3 PHE 88 OK 100 100 100 100 4.4-4.5 4.4=100 HZ PHE 88 + HB3 PHE 88 OK 61 63 100 97 5.8-5.8 5.8=72, 4629/2.5=62...(9) HZ PHE 83 - HB3 PHE 88 far 0 100 0 - 7.8-12.0 QE PHE 70 - HB3 PHE 88 far 0 90 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3695 from cnoeabs.peaks (6.21, 2.87, 41.86 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 88 + HB3 PHE 88 OK 100 100 100 100 2.3-2.7 2.5=100 QE TYR 33 + HB3 PHE 88 OK 54 98 55 99 2.9-6.0 4666/3.0=62, 4672/1.8=56...(12) Violated in 0 structures by 0.00 A. Peak 3710 from cnoeabs.peaks (6.95, 6.95, 130.60 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QE PHE 88 + QE PHE 88 OK 96 96 - 100 QE PHE 70 + QE PHE 70 OK 57 57 - 100 Peak 3711 from cnoeabs.peaks (6.21, 6.95, 130.60 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.99: * QD PHE 88 + QE PHE 88 OK 96 96 100 100 2.2-2.2 2.2=100 QE TYR 33 + QE PHE 88 OK 70 93 75 100 3.8-5.8 2.2/4811=47, 4662=40...(25) QE TYR 33 - QE PHE 70 far 0 65 0 - 6.9-7.9 QD PHE 88 - QE PHE 70 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (4.48, 6.21, 132.05 ppm; 5.65 A): 1 out of 3 assignments used, quality = 0.97: * HA PHE 88 + QD PHE 88 OK 97 97 100 100 2.1-3.1 3.7=100 HA LYS 86 - QD PHE 88 far 0 77 0 - 8.1-8.8 HA ASP 84 - QD PHE 88 far 0 68 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (2.18, 6.21, 132.05 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.97: * HB2 PHE 88 + QD PHE 88 OK 97 97 100 100 2.3-2.7 2.5=100 HB VAL 30 - QD PHE 88 far 0 86 0 - 6.4-7.4 HG3 GLU 87 - QD PHE 88 far 0 77 0 - 6.4-8.4 HB3 PRO 92 - QD PHE 88 far 0 94 0 - 8.5-9.6 HG2 GLU 65 - QD PHE 88 far 0 86 0 - 8.6-10.8 HG3 PRO 92 - QD PHE 88 far 0 96 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3715 from cnoeabs.peaks (2.87, 6.21, 132.05 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.97: * HB3 PHE 88 + QD PHE 88 OK 97 97 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (6.95, 6.21, 132.05 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.99: * QE PHE 88 + QD PHE 88 OK 97 97 100 100 2.2-2.2 2.2=100 HZ PHE 88 + QD PHE 88 OK 56 57 100 98 3.8-3.8 3.8=91, 4853/4749=19...(18) HZ PHE 83 - QD PHE 88 far 0 96 0 - 7.1-8.5 QE PHE 70 - QD PHE 88 far 0 85 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (6.21, 6.21, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * QD PHE 88 + QD PHE 88 OK 96 96 - 100 Peak 3720 from cnoeabs.peaks (3.80, 3.80, 58.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 89 + HA SER 89 OK 100 100 - 100 Peak 3721 from cnoeabs.peaks (3.45, 3.80, 58.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 89 + HA SER 89 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 83 - HA SER 89 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (4.00, 3.80, 58.05 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 89 + HA SER 89 OK 100 100 100 100 2.3-3.0 3726=100, ~3726=12...(4) HB2 SER 29 - HA SER 89 far 0 97 0 - 5.1-9.4 Violated in 6 structures by 0.01 A. Peak 3723 from cnoeabs.peaks (3.80, 3.45, 62.26 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 89 + HB2 SER 89 OK 100 100 100 100 2.6-3.0 3.0=100 HA2 GLY 22 - HB2 SER 89 far 0 71 0 - 5.9-8.1 HD2 PRO 92 - HB2 SER 89 far 0 99 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3724 from cnoeabs.peaks (3.45, 3.45, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 89 + HB2 SER 89 OK 100 100 - 100 Peak 3725 from cnoeabs.peaks (4.00, 3.45, 62.26 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 89 + HB2 SER 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 29 - HB2 SER 89 far 0 97 0 - 4.5-8.8 Violated in 0 structures by 0.00 A. Peak 3726 from cnoeabs.peaks (3.80, 4.00, 62.26 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.96: * HA SER 89 + HB3 SER 89 OK 96 100 100 96 2.3-3.0 3722=95, ~3722=11...(4) HA SER 89 - HB2 SER 29 far 0 77 0 - 5.1-9.4 HA2 GLY 22 - HB3 SER 89 far 0 71 0 - 6.3-8.1 HD2 PRO 92 - HB3 SER 89 far 0 99 0 - 7.6-10.4 HA2 GLY 22 - HB2 SER 29 far 0 47 0 - 9.6-11.4 Violated in 12 structures by 0.04 A. Peak 3727 from cnoeabs.peaks (3.45, 4.00, 62.26 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 89 + HB3 SER 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 89 - HB2 SER 29 far 0 77 0 - 4.5-8.8 Violated in 0 structures by 0.00 A. Peak 3728 from cnoeabs.peaks (4.00, 4.00, 62.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 89 + HB3 SER 89 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 71 71 - 100 Peak 3729 from cnoeabs.peaks (8.43, 3.60, 44.75 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 90 + HA2 GLY 90 OK 100 100 100 100 2.3-2.5 3.0=100 H ILE 93 - HA2 GLY 90 far 0 78 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3730 from cnoeabs.peaks (3.60, 3.60, 44.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 90 + HA2 GLY 90 OK 100 100 - 100 Peak 3731 from cnoeabs.peaks (4.16, 3.60, 44.75 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 90 + HA2 GLY 90 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3732 from cnoeabs.peaks (8.43, 4.16, 44.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 90 + HA3 GLY 90 OK 100 100 100 100 2.9-3.0 3.0=100 H ILE 93 - HA3 GLY 90 far 0 78 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3733 from cnoeabs.peaks (3.60, 4.16, 44.75 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 90 + HA3 GLY 90 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (4.16, 4.16, 44.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 90 + HA3 GLY 90 OK 100 100 - 100 Peak 3735 from cnoeabs.peaks (7.76, 5.33, 50.14 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + HA ASN 91 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3736 from cnoeabs.peaks (5.33, 5.33, 50.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 91 + HA ASN 91 OK 100 100 - 100 Peak 3737 from cnoeabs.peaks (2.91, 5.33, 50.14 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 91 + HA ASN 91 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 91 + HA ASN 91 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (2.91, 5.33, 50.14 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 91 + HA ASN 91 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ASN 91 + HA ASN 91 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3739 from cnoeabs.peaks (7.36, 5.33, 50.14 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 91 + HA ASN 91 OK 100 100 100 100 4.0-4.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 3741 from cnoeabs.peaks (7.76, 2.91, 40.94 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: H ASN 91 + HB3 ASN 91 OK 100 100 100 100 3.0-4.0 3.6=95, 1020/1.8=45...(11) * H ASN 91 + HB2 ASN 91 OK 100 100 100 100 3.0-4.1 3.6=95, 1019/1.8=45...(10) Violated in 0 structures by 0.00 A. Peak 3742 from cnoeabs.peaks (5.33, 2.91, 40.94 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 91 + HB3 ASN 91 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3743 from cnoeabs.peaks (2.91, 2.91, 40.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 91 + HB2 ASN 91 OK 100 100 - 100 HB3 ASN 91 + HB3 ASN 91 OK 100 100 - 100 Peak 3744 from cnoeabs.peaks (2.91, 2.91, 40.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 91 + HB2 ASN 91 OK 100 100 - 100 HB3 ASN 91 + HB3 ASN 91 OK 100 100 - 100 Reference assignment not found: HB3 ASN 91 - HB2 ASN 91 Peak 3745 from cnoeabs.peaks (7.36, 2.91, 40.94 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.1-3.5 3.5=100 HD21 ASN 91 + HB3 ASN 91 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3746 from cnoeabs.peaks (7.03, 2.91, 40.94 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HD22 ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HD22 ASN 91 + HB3 ASN 91 OK 100 100 100 100 3.3-4.1 3.5=100 HE22 GLN 19 - HB2 ASN 91 far 0 76 0 - 8.3-14.2 HE22 GLN 19 - HB3 ASN 91 far 0 76 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (7.76, 2.91, 40.94 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 91 + HB3 ASN 91 OK 100 100 100 100 3.0-4.0 3.6=95, 1020/1.8=45...(11) H ASN 91 + HB2 ASN 91 OK 100 100 100 100 3.0-4.1 3.6=95, 1019/1.8=45...(10) Violated in 0 structures by 0.00 A. Peak 3748 from cnoeabs.peaks (5.33, 2.91, 40.94 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 91 + HB3 ASN 91 OK 100 100 100 100 2.3-2.7 3.0=100 HA ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3749 from cnoeabs.peaks (2.91, 2.91, 40.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 91 + HB3 ASN 91 OK 100 100 - 100 HB2 ASN 91 + HB2 ASN 91 OK 100 100 - 100 Reference assignment not found: HB2 ASN 91 - HB3 ASN 91 Peak 3750 from cnoeabs.peaks (2.91, 2.91, 40.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 91 + HB3 ASN 91 OK 100 100 - 100 HB2 ASN 91 + HB2 ASN 91 OK 100 100 - 100 Peak 3751 from cnoeabs.peaks (7.36, 2.91, 40.94 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 91 + HB3 ASN 91 OK 100 100 100 100 2.1-3.9 3.5=100 HD21 ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (7.03, 2.91, 40.94 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: HD22 ASN 91 + HB2 ASN 91 OK 100 100 100 100 2.1-4.1 3.5=100 * HD22 ASN 91 + HB3 ASN 91 OK 100 100 100 100 3.3-4.1 3.5=100 HE22 GLN 19 - HB2 ASN 91 far 0 76 0 - 8.3-14.2 HE22 GLN 19 - HB3 ASN 91 far 0 76 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (4.66, 3.79, 50.50 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 92 + HD2 PRO 92 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3754 from cnoeabs.peaks (1.87, 3.79, 50.50 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 92 + HD2 PRO 92 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 87 - HD2 PRO 92 far 4 89 5 - 5.1-7.4 Violated in 20 structures by 0.20 A. Peak 3755 from cnoeabs.peaks (2.17, 3.79, 50.50 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 92 + HD2 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 92 + HD2 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 87 - HD2 PRO 92 far 0 63 0 - 4.8-8.8 HB2 PHE 88 - HD2 PRO 92 far 0 99 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (2.02, 3.79, 50.50 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 92 + HD2 PRO 92 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3757 from cnoeabs.peaks (2.17, 3.79, 50.50 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 92 + HD2 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 92 + HD2 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 GLU 87 - HD2 PRO 92 far 0 73 0 - 4.8-8.8 HB2 PHE 88 - HD2 PRO 92 far 0 100 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 3758 from cnoeabs.peaks (3.79, 3.79, 50.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 92 + HD2 PRO 92 OK 100 100 - 100 Peak 3759 from cnoeabs.peaks (3.93, 3.79, 50.50 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 92 + HD2 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (4.66, 3.93, 50.50 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 92 + HD3 PRO 92 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3761 from cnoeabs.peaks (1.87, 3.93, 50.50 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 92 + HD3 PRO 92 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 87 - HD3 PRO 92 far 13 89 15 - 5.1-7.5 Violated in 12 structures by 0.06 A. Peak 3762 from cnoeabs.peaks (2.17, 3.93, 50.50 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 92 + HD3 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 92 + HD3 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 87 - HD3 PRO 92 far 0 63 0 - 5.4-8.7 HB2 PHE 88 - HD3 PRO 92 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.02, 3.93, 50.50 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 92 + HD3 PRO 92 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (2.17, 3.93, 50.50 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 92 + HD3 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 92 + HD3 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 GLU 87 - HD3 PRO 92 far 0 73 0 - 5.4-8.7 HB2 PHE 88 - HD3 PRO 92 far 0 100 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3765 from cnoeabs.peaks (3.79, 3.93, 50.50 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 92 + HD3 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 22 - HD3 PRO 92 far 0 87 0 - 8.2-10.5 HA SER 89 - HD3 PRO 92 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3766 from cnoeabs.peaks (3.93, 3.93, 50.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 92 + HD3 PRO 92 OK 100 100 - 100 Peak 3767 from cnoeabs.peaks (4.66, 4.66, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 92 + HA PRO 92 OK 100 100 - 100 Peak 3768 from cnoeabs.peaks (1.87, 4.66, 62.40 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 92 + HA PRO 92 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 87 + HA PRO 92 OK 69 89 100 77 3.6-5.2 3.0/7166=45, 3774=26...(9) Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (2.17, 4.66, 62.40 ppm; 3.28 A): 3 out of 4 assignments used, quality = 1.00: * HB3 PRO 92 + HA PRO 92 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 92 + HA PRO 92 OK 78 100 100 78 4.0-4.0 3.8=62, 4375/423=26, 6789/4.8=22 HG3 GLU 87 + HA PRO 92 OK 24 63 60 64 3.5-6.1 1.8/7166=41, 3.0/3768=18...(6) HB2 PHE 88 - HA PRO 92 far 0 99 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 3770 from cnoeabs.peaks (2.02, 4.66, 62.40 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 92 + HA PRO 92 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (2.17, 4.66, 62.40 ppm; 3.28 A): 3 out of 4 assignments used, quality = 1.00: HB3 PRO 92 + HA PRO 92 OK 100 100 100 100 2.3-2.3 2.3=100 * HG3 PRO 92 + HA PRO 92 OK 78 100 100 78 4.0-4.0 3.8=62, 4375/423=27, 6789/4.8=22 HG3 GLU 87 + HA PRO 92 OK 29 73 60 65 3.5-6.1 1.8/7166=41, 3.0/3768=18...(6) HB2 PHE 88 - HA PRO 92 far 0 100 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (3.79, 4.66, 62.40 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 92 + HA PRO 92 OK 100 100 100 100 3.6-4.1 3.6=100 HA SER 89 - HA PRO 92 far 0 99 0 - 8.5-9.5 HA2 GLY 22 - HA PRO 92 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (3.93, 4.66, 62.40 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 92 + HA PRO 92 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3774 from cnoeabs.peaks (4.66, 1.87, 31.46 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 92 + HB2 PRO 92 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 92 + HB2 GLU 87 OK 35 70 70 71 3.6-5.2 7166/3.0=35, 3768=29...(9) HA PHE 83 - HB2 GLU 87 far 0 69 0 - 7.5-8.6 HA PHE 83 - HB2 PRO 92 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3775 from cnoeabs.peaks (1.87, 1.87, 31.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 92 + HB2 PRO 92 OK 100 100 - 100 HB2 GLU 87 + HB2 GLU 87 OK 56 56 - 100 Peak 3776 from cnoeabs.peaks (2.17, 1.87, 31.46 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PRO 92 + HB2 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 92 + HB2 PRO 92 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 87 + HB2 GLU 87 OK 26 37 100 71 2.2-2.7 3.0=51, 1.8/3652=22...(6) HB3 PRO 92 - HB2 GLU 87 far 0 70 0 - 5.0-6.8 HG3 GLU 87 - HB2 PRO 92 far 0 63 0 - 5.9-8.8 HB2 PHE 88 - HB2 GLU 87 far 0 67 0 - 6.0-6.5 HG3 PRO 92 - HB2 GLU 87 far 0 69 0 - 6.6-8.3 HB2 PHE 88 - HB2 PRO 92 far 0 99 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3777 from cnoeabs.peaks (2.02, 1.87, 31.46 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 92 + HB2 PRO 92 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 92 - HB2 GLU 87 far 0 70 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 3778 from cnoeabs.peaks (2.17, 1.87, 31.46 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * HG3 PRO 92 + HB2 PRO 92 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 92 + HB2 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 87 + HB2 GLU 87 OK 32 44 100 73 2.2-2.7 3.0=51, 1.8/3652=22...(6) HB3 PRO 92 - HB2 GLU 87 far 0 69 0 - 5.0-6.8 HG3 GLU 87 - HB2 PRO 92 far 0 73 0 - 5.9-8.8 HB2 PHE 88 - HB2 GLU 87 far 0 69 0 - 6.0-6.5 HG3 PRO 92 - HB2 GLU 87 far 0 70 0 - 6.6-8.3 HB2 PHE 88 - HB2 PRO 92 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3779 from cnoeabs.peaks (3.79, 1.87, 31.46 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 92 + HB2 PRO 92 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 92 - HB2 GLU 87 far 3 70 5 - 5.1-7.4 HA SER 89 - HB2 GLU 87 far 0 67 0 - 5.6-8.1 HA2 GLY 22 - HB2 PRO 92 far 0 87 0 - 9.7-11.1 Violated in 20 structures by 0.24 A. Peak 3780 from cnoeabs.peaks (3.93, 1.87, 31.46 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 92 + HB2 PRO 92 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 92 - HB2 GLU 87 far 10 70 15 - 5.1-7.5 Violated in 20 structures by 0.12 A. Peak 3781 from cnoeabs.peaks (4.66, 2.17, 31.46 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 92 + HB3 PRO 92 OK 100 100 100 100 2.3-2.3 2.3=100 HB THR 26 - HB VAL 30 far 0 32 0 - 6.4-6.8 HA PHE 83 - HB3 PRO 92 far 0 100 0 - 9.5-10.6 HA GLN 48 - HB VAL 30 far 0 54 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3782 from cnoeabs.peaks (1.87, 2.17, 31.46 ppm; 2.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 92 + HB3 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 87 - HB3 PRO 92 far 0 89 0 - 5.0-6.8 HB ILE 27 - HB VAL 30 far 0 62 0 - 5.4-5.8 HB ILE 37 - HB3 LYS 35 far 0 56 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (2.17, 2.17, 31.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 92 + HB3 PRO 92 OK 100 100 - 100 HB3 LYS 35 + HB3 LYS 35 OK 59 59 - 100 HB VAL 30 + HB VAL 30 OK 40 40 - 100 Peak 3784 from cnoeabs.peaks (2.02, 2.17, 31.46 ppm; 2.83 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 92 + HB3 PRO 92 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 LYS 35 + HB3 LYS 35 OK 39 39 100 100 1.8-1.8 1.8=100 HG2 PRO 49 - HB VAL 30 far 0 40 0 - 5.3-6.6 HB3 GLN 36 - HB3 LYS 35 far 0 57 0 - 6.0-6.2 HB2 LYS 35 - HB VAL 30 far 0 38 0 - 8.2-8.6 HG2 PRO 49 - HB3 LYS 35 far 0 41 0 - 8.9-9.7 HB3 MET 50 - HB VAL 30 far 0 62 0 - 9.5-10.5 QE MET 50 - HB VAL 30 far 0 60 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3785 from cnoeabs.peaks (2.17, 2.17, 31.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PRO 92 + HB3 PRO 92 OK 100 100 - 100 HB3 LYS 35 + HB3 LYS 35 OK 55 55 - 100 HB VAL 30 + HB VAL 30 OK 46 46 - 100 Reference assignment not found: HG3 PRO 92 - HB3 PRO 92 Peak 3786 from cnoeabs.peaks (3.79, 2.17, 31.46 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 92 + HB3 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HA ILE 40 - HB3 LYS 35 far 0 63 0 - 6.6-7.2 HA ILE 40 - HB VAL 30 far 0 62 0 - 9.8-10.2 Violated in 8 structures by 0.07 A. Peak 3787 from cnoeabs.peaks (3.93, 2.17, 31.46 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 92 + HB3 PRO 92 OK 100 100 100 100 3.0-3.9 3.0=100 HA2 GLY 38 - HB3 LYS 35 far 0 57 0 - 6.2-6.8 Violated in 12 structures by 0.08 A. Peak 3788 from cnoeabs.peaks (4.66, 2.02, 27.57 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 92 + HG2 PRO 92 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 48 + HG2 PRO 49 OK 41 41 100 100 4.6-4.6 5595/2.3=80, 5633/2.3=68...(14) HB THR 26 - HG2 PRO 49 far 0 23 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (1.87, 2.02, 27.57 ppm; 2.99 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 92 + HG2 PRO 92 OK 100 100 100 100 2.3-2.3 2.3=100 HB ILE 27 + HG2 PRO 49 OK 39 47 90 92 3.8-4.7 ~5646=30, ~4969=30...(14) HB2 GLU 87 - HG2 PRO 92 far 0 89 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 3790 from cnoeabs.peaks (2.17, 2.02, 27.57 ppm; 2.46 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 92 + HG2 PRO 92 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 92 + HG2 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 48 + HG2 PRO 49 OK 20 26 100 79 3.5-3.9 5600/2.3=18, ~5598=16...(15) HB VAL 30 - HG2 PRO 49 far 0 30 0 - 5.3-6.6 HG3 GLU 87 - HG2 PRO 92 far 0 63 0 - 6.7-9.7 HB2 PHE 88 - HG2 PRO 92 far 0 99 0 - 7.3-8.4 HB3 LYS 35 - HG2 PRO 49 far 0 44 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (2.02, 2.02, 27.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 92 + HG2 PRO 92 OK 100 100 - 100 HG2 PRO 49 + HG2 PRO 49 OK 30 30 - 100 Peak 3792 from cnoeabs.peaks (2.17, 2.02, 27.57 ppm; 2.46 A): 3 out of 7 assignments used, quality = 1.00: * HG3 PRO 92 + HG2 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 92 + HG2 PRO 92 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 GLN 48 + HG2 PRO 49 OK 25 31 100 80 3.5-3.9 5600/2.3=22, 5599/2.3=16...(15) HB VAL 30 - HG2 PRO 49 far 0 34 0 - 5.3-6.6 HG3 GLU 87 - HG2 PRO 92 far 0 73 0 - 6.7-9.7 HB2 PHE 88 - HG2 PRO 92 far 0 100 0 - 7.3-8.4 HB3 LYS 35 - HG2 PRO 49 far 0 41 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (3.79, 2.02, 27.57 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 92 + HG2 PRO 92 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 40 - HG2 PRO 49 far 0 47 0 - 8.0-8.5 HA2 GLY 22 - HG2 PRO 92 far 0 87 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (3.93, 2.02, 27.57 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 92 + HG2 PRO 92 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3795 from cnoeabs.peaks (4.66, 2.17, 27.57 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 92 + HG3 PRO 92 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 20 structures by 0.05 A. Peak 3796 from cnoeabs.peaks (1.87, 2.17, 27.57 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 92 + HG3 PRO 92 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 87 - HG3 PRO 92 far 0 89 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 3797 from cnoeabs.peaks (2.17, 2.17, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 PRO 92 + HG3 PRO 92 OK 100 100 - 100 Reference assignment not found: HB3 PRO 92 - HG3 PRO 92 Peak 3798 from cnoeabs.peaks (2.02, 2.17, 27.57 ppm; 2.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 92 + HG3 PRO 92 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (2.17, 2.17, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 92 + HG3 PRO 92 OK 100 100 - 100 Peak 3800 from cnoeabs.peaks (3.79, 2.17, 27.57 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 92 + HG3 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 HA2 GLY 22 - HG3 PRO 92 far 0 87 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (3.93, 2.17, 27.57 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 92 + HG3 PRO 92 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (8.46, 5.15, 59.30 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 93 + HA ILE 93 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 21 + HA ILE 93 OK 89 96 95 97 4.4-5.3 3.6/4766=50, 3.6/4765=46...(11) H GLY 90 - HA ILE 93 far 0 78 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 3803 from cnoeabs.peaks (5.15, 5.15, 59.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 93 + HA ILE 93 OK 100 100 - 100 Peak 3804 from cnoeabs.peaks (1.81, 5.15, 59.30 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 93 + HA ILE 93 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LYS 94 + HA ILE 93 OK 38 93 55 74 4.4-5.5 3854/431=45, 1.8/3807=21...(6) HG2 GLU 87 - HA ILE 93 far 0 99 0 - 6.1-9.8 HB3 GLU 65 - HA ILE 93 far 0 90 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (0.72, 5.15, 59.30 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 93 + HA ILE 93 OK 100 100 100 100 2.2-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 3806 from cnoeabs.peaks (1.36, 5.15, 59.30 ppm; 6.14 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 93 + HA ILE 93 OK 100 100 100 100 3.7-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (1.52, 5.15, 59.30 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 93 + HA ILE 93 OK 100 100 100 100 3.5-3.8 4.2=100 HB3 LYS 94 + HA ILE 93 OK 84 90 100 93 3.9-4.5 4.0/431=69, 3814/3.0=32...(7) HG2 LYS 94 - HA ILE 93 far 5 92 5 - 5.8-6.6 HG2 LYS 86 - HA ILE 93 far 0 68 0 - 9.5-10.1 HD2 LYS 86 - HA ILE 93 far 0 81 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3808 from cnoeabs.peaks (0.79, 5.15, 59.30 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 93 + HA ILE 93 OK 100 100 100 100 4.1-4.2 4.2=90, 3822/3817=82...(16) QG2 VAL 25 - HA ILE 93 far 0 57 0 - 7.9-8.9 QG1 VAL 25 - HA ILE 93 far 0 100 0 - 8.4-9.2 Violated in 20 structures by 0.14 A. Peak 3809 from cnoeabs.peaks (8.46, 1.81, 41.62 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 93 + HB ILE 93 OK 100 100 100 100 3.8-3.9 4.0=100 H LEU 21 + HB ILE 93 OK 95 96 100 99 4.0-4.8 3816/2.1=44, ~6835=43...(13) H PHE 83 - HB ILE 93 far 0 78 0 - 8.6-9.6 H GLY 90 - HB ILE 93 far 0 78 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (5.15, 1.81, 41.62 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 93 + HB ILE 93 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (1.81, 1.81, 41.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 93 + HB ILE 93 OK 100 100 - 100 Peak 3812 from cnoeabs.peaks (0.72, 1.81, 41.62 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 93 + HB ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 51 - HB ILE 93 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (1.36, 1.81, 41.62 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 93 + HB ILE 93 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (1.52, 1.81, 41.62 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 93 + HB ILE 93 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 LYS 94 + HB ILE 93 OK 72 90 95 84 4.6-5.0 4.0/4377=41, 3.0/3846=24...(11) HG2 LYS 94 - HB ILE 93 far 0 92 0 - 6.7-7.2 HG2 LYS 86 - HB ILE 93 far 0 68 0 - 8.3-9.4 HD2 LYS 86 - HB ILE 93 far 0 81 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (0.79, 1.81, 41.62 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 93 + HB ILE 93 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 VAL 25 - HB ILE 93 far 0 57 0 - 6.9-7.6 QG1 VAL 25 - HB ILE 93 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (8.46, 0.72, 18.30 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 93 + QG2 ILE 93 OK 100 100 100 100 3.1-3.2 4.0=61, 3.0/3817=59...(17) H LEU 21 + QG2 ILE 93 OK 95 96 100 99 3.0-3.7 2.9/6835=49, 653/6848=40...(14) H GLY 90 - QG2 ILE 93 far 0 78 0 - 5.4-5.9 H PHE 83 - QG2 ILE 93 far 0 78 0 - 8.3-9.2 H THR 67 - QG2 ILE 93 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (5.15, 0.72, 18.30 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 93 + QG2 ILE 93 OK 100 100 100 100 2.2-2.3 3805=85, 431/433=42...(20) Violated in 0 structures by 0.00 A. Peak 3818 from cnoeabs.peaks (1.81, 0.72, 18.30 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 93 + QG2 ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 87 - QG2 ILE 93 far 5 99 5 - 4.4-6.6 HB2 LYS 94 - QG2 ILE 93 far 0 93 0 - 5.9-6.5 HB3 GLU 65 - QG2 ILE 93 far 0 90 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 3819 from cnoeabs.peaks (0.72, 0.72, 18.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 93 + QG2 ILE 93 OK 100 100 - 100 Peak 3820 from cnoeabs.peaks (1.36, 0.72, 18.30 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 93 + QG2 ILE 93 OK 100 100 100 100 2.0-2.3 3.2=100 HB VAL 68 - QG2 ILE 93 far 0 100 0 - 9.5-10.5 HB3 LEU 53 - QG2 ILE 93 far 0 57 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3821 from cnoeabs.peaks (1.52, 0.72, 18.30 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 93 + QG2 ILE 93 OK 100 100 100 100 3.1-3.2 3.2=100 HB3 LYS 94 - QG2 ILE 93 far 0 90 0 - 5.4-5.7 HG2 LYS 94 - QG2 ILE 93 far 0 92 0 - 7.1-7.6 HG2 LYS 86 - QG2 ILE 93 far 0 68 0 - 7.3-8.0 HD2 LYS 86 - QG2 ILE 93 far 0 81 0 - 7.3-8.9 HB3 LEU 62 - QG2 ILE 93 far 0 100 0 - 9.0-10.1 HB3 LYS 63 - QG2 ILE 93 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (0.79, 0.72, 18.30 ppm; 2.66 A): 1 out of 4 assignments used, quality = 0.99: * QD1 ILE 93 + QG2 ILE 93 OK 99 100 100 99 2.0-2.7 3840=88, 3808/3817=24...(25) QG2 VAL 25 - QG2 ILE 93 far 0 57 0 - 4.7-5.7 QG1 VAL 25 - QG2 ILE 93 far 0 100 0 - 5.6-6.5 QD1 LEU 53 - QG2 ILE 93 far 0 85 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3823 from cnoeabs.peaks (8.46, 1.36, 24.52 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 93 + HG12 ILE 93 OK 100 100 100 100 2.3-2.9 1027=100, 1028/1.8=77...(14) H LEU 21 - HG12 ILE 93 far 0 96 0 - 6.3-7.2 H GLY 90 - HG12 ILE 93 far 0 78 0 - 6.5-7.3 H PHE 83 - HG12 ILE 93 far 0 78 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (5.15, 1.36, 24.52 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 93 + HG12 ILE 93 OK 100 100 100 100 3.7-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (1.81, 1.36, 24.52 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB ILE 93 + HG12 ILE 93 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 87 + HG12 ILE 93 OK 24 99 45 55 4.3-6.9 4362/6710=31...(3) HB2 LYS 94 - HG12 ILE 93 far 0 93 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (0.72, 1.36, 24.52 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 93 + HG12 ILE 93 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 3827 from cnoeabs.peaks (1.36, 1.36, 24.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 93 + HG12 ILE 93 OK 100 100 - 100 Peak 3828 from cnoeabs.peaks (1.52, 1.36, 24.52 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 93 + HG12 ILE 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 86 - HG12 ILE 93 far 0 68 0 - 6.1-7.0 HD2 LYS 86 - HG12 ILE 93 far 0 81 0 - 6.3-8.2 HB3 LYS 94 - HG12 ILE 93 far 0 90 0 - 6.6-7.2 HG2 LYS 94 - HG12 ILE 93 far 0 92 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (0.79, 1.36, 24.52 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 93 + HG12 ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 - HG12 ILE 93 far 0 57 0 - 7.3-8.7 QG1 VAL 25 - HG12 ILE 93 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3830 from cnoeabs.peaks (8.46, 1.52, 24.52 ppm; 3.68 A): 3 out of 10 assignments used, quality = 1.00: * H ILE 93 + HG13 ILE 93 OK 100 100 100 100 2.3-3.1 1028=100, 1027/1.8=81...(14) H ASP 71 + HG3 LYS 41 OK 78 79 100 98 3.7-4.9 6257/3.0=45, ~6262=33...(20) H THR 42 + HG3 LYS 41 OK 69 69 100 100 3.4-3.7 179=84, 178/1.8=68...(14) H ASP 72 - HG3 LYS 41 far 0 58 0 - 5.3-6.4 H LEU 21 - HG13 ILE 93 far 0 96 0 - 6.4-7.3 H ILE 93 - HG2 LYS 94 far 0 73 0 - 6.7-8.1 H PHE 83 - HG13 ILE 93 far 0 78 0 - 6.7-7.8 H GLY 90 - HG13 ILE 93 far 0 78 0 - 8.2-9.1 H LEU 21 - HG2 LYS 94 far 0 65 0 - 8.5-9.8 H THR 15 - HG3 LYS 41 far 0 81 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3831 from cnoeabs.peaks (5.15, 1.52, 24.52 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 93 + HG13 ILE 93 OK 100 100 100 100 3.5-3.8 4.2=89, 3817/3.2=73...(16) HA ILE 93 - HG2 LYS 94 far 0 73 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (1.81, 1.52, 24.52 ppm; 3.43 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 93 + HG13 ILE 93 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 94 + HG2 LYS 94 OK 63 63 100 100 2.4-2.5 2.9=100 HB2 LYS 94 - HG13 ILE 93 far 0 93 0 - 5.6-6.3 HG2 GLU 87 - HG13 ILE 93 far 0 99 0 - 5.6-8.4 HB ILE 39 - HG3 LYS 41 far 0 70 0 - 6.4-7.1 HB ILE 93 - HG2 LYS 94 far 0 73 0 - 6.7-7.2 HB3 GLU 65 - HG2 LYS 94 far 0 60 0 - 8.1-10.6 HB3 GLU 65 - HG13 ILE 93 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3833 from cnoeabs.peaks (0.72, 1.52, 24.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 93 + HG13 ILE 93 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 93 - HG2 LYS 94 far 0 73 0 - 7.1-7.6 QD1 ILE 40 - HG3 LYS 41 far 0 44 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3834 from cnoeabs.peaks (1.36, 1.52, 24.52 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 93 + HG13 ILE 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 93 - HG2 LYS 94 far 0 73 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (1.52, 1.52, 24.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 93 + HG13 ILE 93 OK 100 100 - 100 HG3 LYS 41 + HG3 LYS 41 OK 72 72 - 100 HG2 LYS 94 + HG2 LYS 94 OK 61 61 - 100 Peak 3836 from cnoeabs.peaks (0.79, 1.52, 24.52 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 93 + HG13 ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 40 - HG3 LYS 41 far 2 44 5 - 4.9-5.1 QD1 ILE 93 - HG2 LYS 94 far 0 73 0 - 6.8-7.9 QG2 VAL 25 - HG13 ILE 93 far 0 57 0 - 8.3-9.2 QG1 VAL 25 - HG13 ILE 93 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3837 from cnoeabs.peaks (8.46, 0.79, 14.80 ppm; 4.11 A): 3 out of 5 assignments used, quality = 1.00: * H ILE 93 + QD1 ILE 93 OK 100 100 100 100 3.9-4.1 1027/2.1=87, 1028/2.1=83...(15) H LEU 21 + QD1 ILE 93 OK 94 96 100 98 4.5-5.5 653/6850=50, 2.9/6837=42...(12) H PHE 83 + QD1 ILE 93 OK 27 78 35 98 5.4-6.2 4.0/6838=54, 4.0/6614=49...(12) H GLY 90 - QD1 ILE 93 far 0 78 0 - 6.1-7.2 H THR 67 - QD1 ILE 93 far 0 60 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3838 from cnoeabs.peaks (5.15, 0.79, 14.80 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 93 + QD1 ILE 93 OK 100 100 100 100 4.1-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (1.81, 0.79, 14.80 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 93 + QD1 ILE 93 OK 100 100 100 100 2.1-2.4 3.2=100 HG2 GLU 87 - QD1 ILE 93 far 0 99 0 - 5.3-6.9 HB2 LYS 94 - QD1 ILE 93 far 0 93 0 - 5.6-6.6 HB3 GLU 65 - QD1 ILE 93 far 0 90 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 3840 from cnoeabs.peaks (0.72, 0.79, 14.80 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 93 + QD1 ILE 93 OK 100 100 100 100 2.0-2.7 3822=100, 3817/3808=27...(25) QG2 ILE 51 - QD1 ILE 93 far 0 100 0 - 7.6-8.1 QD1 ILE 40 - QD1 ILE 93 far 0 63 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (1.36, 0.79, 14.80 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 93 + QD1 ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 68 - QD1 ILE 93 far 0 100 0 - 7.4-8.7 HG12 ILE 37 - QD1 ILE 93 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3842 from cnoeabs.peaks (1.52, 0.79, 14.80 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 93 + QD1 ILE 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 86 - QD1 ILE 93 far 0 68 0 - 4.8-6.0 HB3 LYS 94 - QD1 ILE 93 far 0 90 0 - 5.2-6.3 HD2 LYS 86 - QD1 ILE 93 far 0 81 0 - 5.5-7.6 HG2 LYS 94 - QD1 ILE 93 far 0 92 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (0.79, 0.79, 14.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 93 + QD1 ILE 93 OK 100 100 - 100 Peak 3844 from cnoeabs.peaks (8.35, 5.19, 53.90 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HA LYS 94 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3845 from cnoeabs.peaks (5.19, 5.19, 53.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 94 + HA LYS 94 OK 100 100 - 100 Peak 3846 from cnoeabs.peaks (1.82, 5.19, 53.90 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 94 + HA LYS 94 OK 100 100 100 100 2.3-2.9 3.0=100 HB ILE 93 + HA LYS 94 OK 91 93 100 98 4.3-4.5 4377/3.0=49, ~433=25...(22) HG2 GLU 87 - HA LYS 94 far 0 78 0 - 8.4-12.0 HB3 GLU 65 - HA LYS 94 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (1.54, 5.19, 53.90 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 94 + HA LYS 94 OK 100 100 100 100 2.8-3.0 3.0=100 HG13 ILE 93 + HA LYS 94 OK 88 90 100 98 3.6-4.1 6899/6858=27...(19) HD2 LYS 86 - HA LYS 94 far 0 100 0 - 9.2-10.3 HB3 GLU 87 - HA LYS 94 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (1.51, 5.19, 53.90 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 94 + HA LYS 94 OK 100 100 100 100 3.6-3.9 3877/3.0=78, 4.0=75...(38) HG13 ILE 93 + HA LYS 94 OK 91 92 100 99 3.6-4.1 6899/6858=37, 3875=33...(20) HG2 LYS 86 - HA LYS 94 far 0 97 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (1.44, 5.19, 53.90 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 94 + HA LYS 94 OK 100 100 100 100 2.5-3.5 3887/3.0=79, 4.0=77...(37) HD3 LYS 86 - HA LYS 94 far 0 83 0 - 8.8-10.1 HG12 ILE 80 - HA LYS 94 far 0 97 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (1.68, 5.19, 53.90 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 94 + HA LYS 94 OK 100 100 100 100 2.0-3.8 2.9/3849=71, 4.7=70...(56) HD3 LYS 94 + HA LYS 94 OK 100 100 100 100 2.0-3.4 2.9/3849=71, 4.7=70...(57) QB ALA 79 - HA LYS 94 far 0 98 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3851 from cnoeabs.peaks (1.68, 5.19, 53.90 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 94 + HA LYS 94 OK 100 100 100 100 2.0-3.8 2.9/3849=71, 4.7=70...(56) * HD3 LYS 94 + HA LYS 94 OK 100 100 100 100 2.0-3.4 2.9/3849=71, 4.7=70...(57) QB ALA 79 - HA LYS 94 far 0 98 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3852 from cnoeabs.peaks (2.98, 5.19, 53.90 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 94 + HA LYS 94 OK 100 100 100 100 3.7-5.1 3.7/3849=75, 3.7/3875=41...(35) HE3 LYS 94 + HA LYS 94 OK 100 100 100 100 4.1-5.1 3.7/3849=75, 3.7/3875=41...(38) Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (2.97, 5.19, 53.90 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 94 + HA LYS 94 OK 100 100 100 100 4.1-5.1 3.7/3849=75, 3.7/3875=41...(38) HE2 LYS 94 + HA LYS 94 OK 100 100 100 100 3.7-5.1 3.7/3849=75, 3.7/3875=41...(35) Violated in 0 structures by 0.00 A. Peak 3854 from cnoeabs.peaks (8.35, 1.82, 34.87 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HB2 LYS 94 OK 100 100 100 100 3.2-3.6 4.0=77, 3864/1.8=72...(24) Violated in 0 structures by 0.00 A. Peak 3855 from cnoeabs.peaks (5.19, 1.82, 34.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3856 from cnoeabs.peaks (1.82, 1.82, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 94 + HB2 LYS 94 OK 100 100 - 100 Peak 3857 from cnoeabs.peaks (1.54, 1.82, 34.87 ppm; 2.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 93 - HB2 LYS 94 far 0 90 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 3858 from cnoeabs.peaks (1.51, 1.82, 34.87 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.4-2.5 2.9=93, 3877/1.8=80...(44) HG13 ILE 93 - HB2 LYS 94 far 0 92 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 3859 from cnoeabs.peaks (1.44, 1.82, 34.87 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 3.0-3.0 2.9=100 QG2 THR 67 - HB2 LYS 94 far 0 97 0 - 8.9-11.6 HG12 ILE 80 - HB2 LYS 94 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3860 from cnoeabs.peaks (1.68, 1.82, 34.87 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.3-3.8 3.4=100 * HD2 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.4-3.8 3.4=100 QB ALA 79 - HB2 LYS 94 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3861 from cnoeabs.peaks (1.68, 1.82, 34.87 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.3-3.8 3.4=100 HD2 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.4-3.8 3.4=100 QB ALA 79 - HB2 LYS 94 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3862 from cnoeabs.peaks (2.98, 1.82, 34.87 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.1-4.9 3.7/3858=79, 4.9=75...(68) HE3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 3.5-4.8 3.7/3858=79, 4.9=75...(73) Violated in 0 structures by 0.00 A. Peak 3863 from cnoeabs.peaks (2.97, 1.82, 34.87 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 94 + HB2 LYS 94 OK 100 100 100 100 3.5-4.8 3.7/3858=79, 4.9=75...(73) HE2 LYS 94 + HB2 LYS 94 OK 100 100 100 100 2.1-4.9 3.7/3858=79, 4.9=75...(68) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (8.35, 1.54, 34.87 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HB3 LYS 94 OK 100 100 100 100 2.5-2.8 4.0=81, 3854/1.8=76...(22) Violated in 0 structures by 0.00 A. Peak 3865 from cnoeabs.peaks (5.19, 1.54, 34.87 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 94 + HB3 LYS 94 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (1.82, 1.54, 34.87 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 93 - HB3 LYS 94 far 0 93 0 - 4.6-5.0 HB3 GLU 65 - HB3 LYS 94 far 0 100 0 - 7.2-9.4 HG2 GLU 87 - HB3 LYS 94 far 0 78 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (1.54, 1.54, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 94 + HB3 LYS 94 OK 100 100 - 100 Peak 3868 from cnoeabs.peaks (1.51, 1.54, 34.87 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 2.4-2.5 3877=100, 1.8/3887=77...(44) HG13 ILE 93 - HB3 LYS 94 far 0 92 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 3869 from cnoeabs.peaks (1.44, 1.54, 34.87 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 94 + HB3 LYS 94 OK 100 100 100 100 2.4-2.5 2.9=100 QG2 THR 67 - HB3 LYS 94 far 0 97 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (1.68, 1.54, 34.87 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.5-4.2 3.4=97, 2.9/3877=73...(72) * HD2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.5-4.2 3.4=97, 2.9/3877=73...(72) QB ALA 79 - HB3 LYS 94 far 0 98 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 3871 from cnoeabs.peaks (1.68, 1.54, 34.87 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.5-4.2 3.4=97, 2.9/3877=73...(72) HD2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.5-4.2 3.4=97, 2.9/3877=73...(72) QB ALA 79 - HB3 LYS 94 far 0 98 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (2.98, 1.54, 34.87 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.7-5.5 4.9=96, 3.7/3877=93...(66) HE3 LYS 94 + HB3 LYS 94 OK 100 100 100 100 4.3-5.5 4.9=96, 3.7/3877=93...(72) Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (2.97, 1.54, 34.87 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 94 + HB3 LYS 94 OK 100 100 100 100 4.3-5.5 4.9=96, 3.7/3877=93...(72) HE2 LYS 94 + HB3 LYS 94 OK 100 100 100 100 3.7-5.5 4.9=96, 3.7/3877=93...(66) Violated in 0 structures by 0.00 A. Peak 3874 from cnoeabs.peaks (8.35, 1.51, 24.25 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 94 + HG2 LYS 94 OK 100 100 100 100 4.7-5.0 1035/1.8=82...(16) H LYS 94 + HG13 ILE 93 OK 73 73 100 100 3.3-3.8 4377/3.0=82, 436/2.1=76...(13) Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (5.19, 1.51, 24.25 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 94 + HG2 LYS 94 OK 100 100 100 100 3.6-3.9 4.0=97, 3.0/3877=87...(39) HA LYS 94 + HG13 ILE 93 OK 73 73 100 100 3.6-4.1 3848=48, 6858/6899=47...(20) Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (1.82, 1.51, 24.25 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 93 + HG13 ILE 93 OK 63 63 100 100 2.4-2.7 3.0=100 HB2 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.6-6.3 HG2 GLU 87 - HG13 ILE 93 far 0 50 0 - 5.6-8.4 HB ILE 93 - HG2 LYS 94 far 0 93 0 - 6.7-7.2 HB3 GLU 65 - HG2 LYS 94 far 0 100 0 - 8.1-10.6 HB3 GLU 65 - HG13 ILE 93 far 0 73 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (1.54, 1.51, 24.25 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.96: * HB3 LYS 94 + HG2 LYS 94 OK 96 100 100 96 2.4-2.5 3868=63, 1.8/3858=47...(37) HB3 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.3-5.9 HB3 GLU 87 - HG13 ILE 93 far 0 50 0 - 6.2-7.7 HD2 LYS 86 - HG13 ILE 93 far 0 71 0 - 6.8-8.2 HG13 ILE 93 - HG2 LYS 94 far 0 90 0 - 6.8-7.7 Violated in 19 structures by 0.04 A. Peak 3878 from cnoeabs.peaks (1.51, 1.51, 24.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 94 + HG2 LYS 94 OK 100 100 - 100 HG13 ILE 93 + HG13 ILE 93 OK 61 61 - 100 Peak 3879 from cnoeabs.peaks (1.44, 1.51, 24.25 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 94 + HG2 LYS 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.3-6.9 HD3 LYS 86 - HG13 ILE 93 far 0 53 0 - 6.5-7.7 QG2 THR 67 - HG2 LYS 94 far 0 97 0 - 9.2-11.7 HG12 ILE 80 - HG13 ILE 93 far 0 66 0 - 9.7-10.6 HG12 ILE 80 - HG2 LYS 94 far 0 97 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.68, 1.51, 24.25 ppm; 2.77 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.5-3.0 2.9=86, 3.4/3877=40...(62) HD3 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.4-3.0 2.9=86, 3.4/3877=40...(62) HD3 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.4-7.2 HD2 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.6-7.5 QB ALA 79 - HG13 ILE 93 far 0 69 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3881 from cnoeabs.peaks (1.68, 1.51, 24.25 ppm; 2.77 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.5-3.0 2.9=86, 3.4/3877=40...(62) * HD3 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.4-3.0 2.9=86, 3.4/3877=40...(62) HD3 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.4-7.2 HD2 LYS 94 - HG13 ILE 93 far 0 73 0 - 5.6-7.5 QB ALA 79 - HG13 ILE 93 far 0 69 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (2.98, 1.51, 24.25 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.1-3.7 3.7=100 HE3 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.1-3.8 3.7=100 HE3 LYS 94 - HG13 ILE 93 far 0 72 0 - 7.5-8.9 HE2 LYS 94 - HG13 ILE 93 far 0 73 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3883 from cnoeabs.peaks (2.97, 1.51, 24.25 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.1-3.8 3.7=100 HE2 LYS 94 + HG2 LYS 94 OK 100 100 100 100 2.1-3.7 3.7=100 HE3 LYS 94 - HG13 ILE 93 far 0 73 0 - 7.5-8.9 HE2 LYS 94 - HG13 ILE 93 far 0 72 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (8.35, 1.44, 24.25 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HG3 LYS 94 OK 100 100 100 100 4.0-4.4 1035=100, 3864/3887=87...(16) Violated in 0 structures by 0.00 A. Peak 3885 from cnoeabs.peaks (5.19, 1.44, 24.25 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.5-3.5 4.0=100 HA ILE 16 - HG3 LYS 94 far 0 99 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (1.82, 1.44, 24.25 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 93 - HG3 LYS 94 far 0 93 0 - 5.6-6.4 HB3 GLU 65 - HG3 LYS 94 far 0 100 0 - 7.1-11.4 HG2 GLU 87 - HG3 LYS 94 far 0 78 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (1.54, 1.44, 24.25 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.97: * HB3 LYS 94 + HG3 LYS 94 OK 97 100 100 97 2.4-2.5 2.9=54, 3868/1.8=48...(37) HG13 ILE 93 - HG3 LYS 94 far 0 90 0 - 5.3-6.9 Violated in 18 structures by 0.03 A. Peak 3888 from cnoeabs.peaks (1.51, 1.44, 24.25 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 93 - HG3 LYS 94 far 0 92 0 - 5.3-6.9 HG2 LYS 86 - HG3 LYS 94 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (1.44, 1.44, 24.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 94 + HG3 LYS 94 OK 100 100 - 100 Peak 3890 from cnoeabs.peaks (1.68, 1.44, 24.25 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.2-3.0 2.9=92, 3.4/3887=42...(56) HD3 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.2-3.0 2.9=92, 3.4/3887=42...(56) QB ALA 79 - HG3 LYS 94 far 0 98 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (1.68, 1.44, 24.25 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.2-3.0 2.9=92, 3.4/3887=42...(56) * HD3 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.2-3.0 2.9=92, 3.4/3887=42...(56) QB ALA 79 - HG3 LYS 94 far 0 98 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3892 from cnoeabs.peaks (2.98, 1.44, 24.25 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.3-4.0 3.7=100 HE3 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.4-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3893 from cnoeabs.peaks (2.97, 1.44, 24.25 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.4-4.2 3.7=100 HE2 LYS 94 + HG3 LYS 94 OK 100 100 100 100 2.3-4.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 3894 from cnoeabs.peaks (8.35, 1.68, 28.61 ppm; 5.12 A): 3 out of 6 assignments used, quality = 1.00: H LYS 94 + HD3 LYS 94 OK 100 100 100 100 4.6-5.9 1035/2.9=85, 3854/3.4=84...(21) * H LYS 94 + HD2 LYS 94 OK 100 100 100 100 4.7-5.8 1035/2.9=85, 3854/3.4=84...(21) H GLY 64 + HD3 LYS 63 OK 61 62 100 99 5.2-6.6 3.6/2893=71, 4.7/2903=67...(9) H ASN 52 - HG12 ILE 27 poor 13 64 20 - 6.6-7.4 H GLY 64 - HD2 LYS 61 far 10 67 15 - 6.4-11.0 H GLY 64 - HD3 LYS 61 far 3 67 5 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (5.19, 1.68, 28.61 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 94 + HD2 LYS 94 OK 100 100 100 100 2.0-3.8 3849/2.9=69, 4.7=66...(56) HA LYS 94 + HD3 LYS 94 OK 100 100 100 100 2.0-3.4 3849/2.9=69, 4.7=66...(57) HA ILE 16 - HD2 LYS 94 far 0 99 0 - 8.9-11.0 HA ILE 16 - HD2 LYS 77 far 0 54 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3896 from cnoeabs.peaks (1.82, 1.68, 28.61 ppm; 3.24 A): 4 out of 20 assignments used, quality = 1.00: HB2 LYS 94 + HD3 LYS 94 OK 100 100 100 100 2.3-3.8 3.4=83, 3858/2.9=58...(67) * HB2 LYS 94 + HD2 LYS 94 OK 100 100 100 100 2.4-3.8 3.4=83, 3858/2.9=58...(67) HB2 LYS 61 + HD3 LYS 61 OK 84 84 100 99 2.0-3.7 3.9=58, 2771/1.8=27...(66) HB2 LYS 61 + HD2 LYS 61 OK 84 84 100 99 2.2-3.7 3.9=58, 2770/1.8=27...(65) HB2 LYS 61 - HD3 LYS 63 far 4 78 5 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 47 0 - 4.8-8.7 HB3 GLU 65 - HD3 LYS 63 far 0 92 0 - 5.4-8.8 HG LEU 62 - HD3 LYS 61 far 0 91 0 - 5.5-8.1 HG LEU 62 - HD2 LYS 61 far 0 91 0 - 5.6-8.5 HB2 GLN 48 - HG12 ILE 27 far 0 57 0 - 6.2-8.2 HG LEU 62 - HD3 LYS 63 far 0 85 0 - 6.3-9.2 HB ILE 93 - HD2 LYS 94 far 0 93 0 - 6.3-7.5 HB ILE 93 - HD3 LYS 94 far 0 93 0 - 6.3-7.8 HG LEU 62 - HG12 ILE 27 far 0 64 0 - 8.2-9.1 HB2 GLN 48 - HD3 LYS 45 far 0 48 0 - 8.6-11.6 HB2 GLN 48 - HD2 LYS 44 far 0 85 0 - 9.0-12.4 HB3 GLU 65 - HD2 LYS 94 far 0 100 0 - 9.1-11.4 HG2 GLU 87 - HD3 LYS 94 far 0 78 0 - 9.3-14.7 HB3 GLU 65 - HD3 LYS 94 far 0 100 0 - 9.5-12.2 HB2 GLN 48 - HD3 LYS 44 far 0 84 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3897 from cnoeabs.peaks (1.54, 1.68, 28.61 ppm; 2.44 A): 6 out of 21 assignments used, quality = 1.00: HB3 LYS 94 + HD3 LYS 94 OK 88 100 90 98 3.5-4.2 3877/2.9=39, 3887/2.9=39...(41) HG3 LYS 44 + HD2 LYS 44 OK 78 83 100 94 2.3-3.0 3.0=56, 1.8/2198=26...(35) HG3 LYS 44 + HD3 LYS 44 OK 77 82 100 94 2.4-3.0 3.0=56, 1.8/2198=26...(35) * HB3 LYS 94 + HD2 LYS 94 OK 73 100 75 98 3.5-4.2 3877/2.9=39, 3887/2.9=39...(41) HB3 LYS 63 + HD3 LYS 63 OK 73 88 85 97 2.5-4.1 2912/1.8=29, 1.8/2903=28...(43) HG2 LYS 45 + HD3 LYS 45 OK 36 40 100 90 2.2-3.0 2.9=58, 2284/1.8=20...(37) HG2 LYS 45 - HD2 LYS 44 far 4 73 5 - 2.2-9.4 HG2 LYS 45 - HD3 LYS 44 far 4 72 5 - 2.4-10.3 HB3 LEU 62 - HD3 LYS 63 far 0 85 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 90 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 90 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 91 0 - 5.6-8.5 HG3 LYS 44 - HD3 LYS 45 far 0 47 0 - 6.0-10.2 HB3 LEU 62 - HD2 LYS 61 far 0 91 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 94 0 - 7.5-11.5 HB3 PRO 49 - HG12 ILE 27 far 0 40 0 - 7.7-8.2 HG3 LYS 41 - HD3 LYS 44 far 0 55 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 94 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 55 0 - 8.4-11.6 HB3 LEU 62 - HG12 ILE 27 far 0 64 0 - 9.3-10.3 HD2 LYS 86 - HD3 LYS 94 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (1.51, 1.68, 28.61 ppm; 2.53 A): 5 out of 19 assignments used, quality = 1.00: * HG2 LYS 94 + HD2 LYS 94 OK 99 100 100 99 2.5-3.0 2.9=66, 3877/3.4=32...(42) HG2 LYS 94 + HD3 LYS 94 OK 99 100 100 99 2.4-3.0 2.9=66, 3877/3.4=32...(42) HB3 LYS 63 + HD3 LYS 63 OK 56 64 90 96 2.5-4.1 1.8/2903=31, 3.9=27...(42) HG LEU 53 + HG12 ILE 27 OK 55 67 100 82 2.5-3.5 ~4975=20, ~5812=18...(16) HG2 LYS 45 + HD3 LYS 45 OK 53 56 100 94 2.2-3.0 2.9=65, 2284/1.8=29...(39) HG2 LYS 45 - HD2 LYS 44 far 5 94 5 - 2.2-9.4 HG2 LYS 45 - HD3 LYS 44 far 5 93 5 - 2.4-10.3 HB3 LEU 62 - HD3 LYS 63 far 0 71 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 92 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 92 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 77 0 - 5.6-8.5 HB3 LEU 62 - HD2 LYS 61 far 0 77 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 70 0 - 7.5-11.5 HG3 LYS 41 - HD3 LYS 44 far 0 96 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 70 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 97 0 - 8.4-11.6 HG2 LYS 86 - HD3 LYS 94 far 0 97 0 - 8.6-11.1 HG2 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.1-11.3 HB3 LEU 62 - HG12 ILE 27 far 0 51 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (1.44, 1.68, 28.61 ppm; 2.48 A): 8 out of 28 assignments used, quality = 1.00: * HG3 LYS 94 + HD2 LYS 94 OK 98 100 100 98 2.2-3.0 2.9=62, 3887/3.4=31...(36) HG3 LYS 94 + HD3 LYS 94 OK 98 100 100 98 2.2-3.0 2.9=62, 3887/3.4=31...(36) HG3 LYS 63 + HD3 LYS 63 OK 87 88 100 98 2.2-3.0 3.0=59, 2922/1.8=25...(51) HG2 LYS 63 + HD3 LYS 63 OK 87 88 100 98 2.2-3.0 3.0=59, 2932/1.8=25...(50) HG3 LYS 61 + HD3 LYS 61 OK 73 77 100 96 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG3 LYS 61 + HD2 LYS 61 OK 73 77 100 95 2.2-3.0 3.0=59, 3.0/2770=13...(59) HG2 LYS 61 + HD3 LYS 61 OK 71 74 100 95 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG2 LYS 61 + HD2 LYS 61 OK 71 74 100 95 2.3-3.0 3.0=59, 3.0/2770=13...(59) HB ILE 51 - HG12 ILE 27 far 0 57 0 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 51 0 - 5.0-7.2 HG3 LYS 63 - HD2 LYS 61 far 0 94 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 71 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 94 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 69 0 - 6.3-11.5 QB ALA 31 - HG12 ILE 27 far 0 47 0 - 6.4-6.7 HG13 ILE 51 - HG12 ILE 27 far 0 67 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 94 0 - 6.6-11.0 HB2 LYS 41 - HD3 LYS 44 far 0 57 0 - 7.4-10.9 HG2 LYS 63 - HD3 LYS 61 far 0 94 0 - 7.5-10.6 HB2 LYS 41 - HD2 LYS 44 far 0 58 0 - 7.6-11.1 HG12 ILE 80 - HD2 LYS 94 far 0 97 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 85 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 97 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 64 0 - 8.6-10.1 QG2 THR 67 - HD2 LYS 94 far 0 97 0 - 8.9-10.8 HD3 LYS 86 - HD3 LYS 94 far 0 83 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 83 0 - 9.6-12.5 QG2 THR 67 - HD3 LYS 94 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3900 from cnoeabs.peaks (1.68, 1.68, 28.61 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: * HD2 LYS 94 + HD2 LYS 94 OK 100 100 - 100 HD3 LYS 94 + HD3 LYS 94 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 97 97 - 100 HD3 LYS 61 + HD3 LYS 61 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 96 96 - 100 HD3 LYS 44 + HD3 LYS 44 OK 96 96 - 100 HD3 LYS 63 + HD3 LYS 63 OK 91 91 - 100 HG12 ILE 27 + HG12 ILE 27 OK 53 53 - 100 HD3 LYS 45 + HD3 LYS 45 OK 37 37 - 100 HD2 LYS 77 + HD2 LYS 77 OK 33 33 - 100 Peak 3901 from cnoeabs.peaks (1.68, 1.68, 28.61 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: HD2 LYS 94 + HD2 LYS 94 OK 100 100 - 100 HD3 LYS 94 + HD3 LYS 94 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 97 97 - 100 HD3 LYS 61 + HD3 LYS 61 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 96 96 - 100 HD3 LYS 44 + HD3 LYS 44 OK 96 96 - 100 HD3 LYS 63 + HD3 LYS 63 OK 91 91 - 100 HG12 ILE 27 + HG12 ILE 27 OK 53 53 - 100 HD3 LYS 45 + HD3 LYS 45 OK 37 37 - 100 HD2 LYS 77 + HD2 LYS 77 OK 33 33 - 100 Reference assignment not found: HD3 LYS 94 - HD2 LYS 94 Peak 3902 from cnoeabs.peaks (2.98, 1.68, 28.61 ppm; 2.70 A): 10 out of 19 assignments used, quality = 1.00: HE3 LYS 94 + HD2 LYS 94 OK 97 100 100 98 2.2-3.0 3.0=76, 3.7/3880=15...(60) HE3 LYS 94 + HD3 LYS 94 OK 97 100 100 98 2.4-3.0 3.0=76, 3.7/3880=15...(60) * HE2 LYS 94 + HD2 LYS 94 OK 97 100 100 97 2.4-3.0 3.0=76, 3.7/3880=15...(54) HE2 LYS 94 + HD3 LYS 94 OK 97 100 100 97 2.3-3.0 3.0=76, 3.7/3880=15...(54) HE3 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE2 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 61 + HD3 LYS 61 OK 66 70 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 66 70 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 48 51 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE3 LYS 45 + HD3 LYS 45 OK 48 51 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE2 LYS 45 - HD3 LYS 44 far 4 87 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 88 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 88 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 87 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 64 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 97 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 97 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 97 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 97 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (2.97, 1.68, 28.61 ppm; 2.70 A): 10 out of 19 assignments used, quality = 1.00: * HE3 LYS 94 + HD2 LYS 94 OK 98 100 100 98 2.2-3.0 3.0=76, 3.7/3880=15...(60) HE3 LYS 94 + HD3 LYS 94 OK 98 100 100 98 2.4-3.0 3.0=76, 3.7/3880=15...(60) HE2 LYS 94 + HD2 LYS 94 OK 97 100 100 97 2.4-3.0 3.0=76, 3.7/3880=15...(54) HE2 LYS 94 + HD3 LYS 94 OK 97 100 100 97 2.3-3.0 3.0=76, 3.7/3881=15...(54) HE2 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 63 + HD3 LYS 63 OK 87 91 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 61 + HD3 LYS 61 OK 57 60 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 57 60 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 43 46 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE3 LYS 45 + HD3 LYS 45 OK 43 46 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE2 LYS 45 - HD3 LYS 44 far 4 80 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 80 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 55 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 97 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 96 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 97 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 96 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3904 from cnoeabs.peaks (8.35, 1.68, 28.61 ppm; 5.12 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 94 + HD3 LYS 94 OK 100 100 100 100 4.6-5.9 1035/2.9=85, 3854/3.4=84...(21) H LYS 94 + HD2 LYS 94 OK 100 100 100 100 4.7-5.8 1035/2.9=85, 3854/3.4=84...(21) H GLY 64 + HD3 LYS 63 OK 61 62 100 99 5.2-6.6 3.6/2893=71, 4.7/2903=67...(9) H ASN 52 - HG12 ILE 27 poor 13 64 20 - 6.6-7.4 H GLY 64 - HD2 LYS 61 far 10 67 15 - 6.4-11.0 H GLY 64 - HD3 LYS 61 far 3 67 5 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 3905 from cnoeabs.peaks (5.19, 1.68, 28.61 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 94 + HD2 LYS 94 OK 100 100 100 100 2.0-3.8 3849/2.9=69, 4.7=66...(56) * HA LYS 94 + HD3 LYS 94 OK 100 100 100 100 2.0-3.4 3849/2.9=69, 4.7=66...(57) HA ILE 16 - HD2 LYS 94 far 0 99 0 - 8.9-11.0 HA ILE 16 - HD2 LYS 77 far 0 54 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3906 from cnoeabs.peaks (1.82, 1.68, 28.61 ppm; 3.24 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LYS 94 + HD3 LYS 94 OK 100 100 100 100 2.3-3.8 3.4=83, 3858/2.9=58...(67) HB2 LYS 94 + HD2 LYS 94 OK 100 100 100 100 2.4-3.8 3.4=83, 3858/2.9=58...(67) HB2 LYS 61 + HD3 LYS 61 OK 84 84 100 99 2.0-3.7 3.9=58, 2771/1.8=27...(66) HB2 LYS 61 + HD2 LYS 61 OK 84 84 100 99 2.2-3.7 3.9=58, 2770/1.8=27...(65) HB2 LYS 61 - HD3 LYS 63 far 4 78 5 - 4.6-9.6 HB2 PRO 74 - HD2 LYS 77 far 0 47 0 - 4.8-8.7 HB3 GLU 65 - HD3 LYS 63 far 0 92 0 - 5.4-8.8 HG LEU 62 - HD3 LYS 61 far 0 91 0 - 5.5-8.1 HG LEU 62 - HD2 LYS 61 far 0 91 0 - 5.6-8.5 HB2 GLN 48 - HG12 ILE 27 far 0 57 0 - 6.2-8.2 HG LEU 62 - HD3 LYS 63 far 0 85 0 - 6.3-9.2 HB ILE 93 - HD2 LYS 94 far 0 93 0 - 6.3-7.5 HB ILE 93 - HD3 LYS 94 far 0 93 0 - 6.3-7.8 HG LEU 62 - HG12 ILE 27 far 0 64 0 - 8.2-9.1 HB2 GLN 48 - HD3 LYS 45 far 0 48 0 - 8.6-11.6 HB2 GLN 48 - HD2 LYS 44 far 0 85 0 - 9.0-12.4 HB3 GLU 65 - HD2 LYS 94 far 0 100 0 - 9.1-11.4 HG2 GLU 87 - HD3 LYS 94 far 0 78 0 - 9.3-14.7 HB3 GLU 65 - HD3 LYS 94 far 0 100 0 - 9.5-12.2 HB2 GLN 48 - HD3 LYS 44 far 0 84 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3907 from cnoeabs.peaks (1.54, 1.68, 28.61 ppm; 2.44 A): 6 out of 21 assignments used, quality = 1.00: * HB3 LYS 94 + HD3 LYS 94 OK 88 100 90 98 3.5-4.2 3877/2.9=39, 3887/2.9=39...(41) HG3 LYS 44 + HD2 LYS 44 OK 78 83 100 94 2.3-3.0 3.0=56, 1.8/2198=26...(35) HG3 LYS 44 + HD3 LYS 44 OK 77 82 100 94 2.4-3.0 3.0=56, 1.8/2198=26...(35) HB3 LYS 94 + HD2 LYS 94 OK 73 100 75 98 3.5-4.2 3877/2.9=39, 3887/2.9=39...(41) HB3 LYS 63 + HD3 LYS 63 OK 73 88 85 97 2.5-4.1 2912/1.8=29, 1.8/2903=28...(43) HG2 LYS 45 + HD3 LYS 45 OK 36 40 100 90 2.2-3.0 2.9=58, 2284/1.8=20...(37) HG2 LYS 45 - HD2 LYS 44 far 4 73 5 - 2.2-9.4 HG2 LYS 45 - HD3 LYS 44 far 4 72 5 - 2.4-10.3 HB3 LEU 62 - HD3 LYS 63 far 0 85 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 90 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 90 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 91 0 - 5.6-8.5 HG3 LYS 44 - HD3 LYS 45 far 0 47 0 - 6.0-10.2 HB3 LEU 62 - HD2 LYS 61 far 0 91 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 94 0 - 7.5-11.5 HB3 PRO 49 - HG12 ILE 27 far 0 40 0 - 7.7-8.2 HG3 LYS 41 - HD3 LYS 44 far 0 55 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 94 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 55 0 - 8.4-11.6 HB3 LEU 62 - HG12 ILE 27 far 0 64 0 - 9.3-10.3 HD2 LYS 86 - HD3 LYS 94 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3908 from cnoeabs.peaks (1.51, 1.68, 28.61 ppm; 2.53 A): 5 out of 19 assignments used, quality = 1.00: HG2 LYS 94 + HD2 LYS 94 OK 99 100 100 99 2.5-3.0 2.9=66, 3877/3.4=32...(42) * HG2 LYS 94 + HD3 LYS 94 OK 99 100 100 99 2.4-3.0 2.9=66, 3877/3.4=32...(42) HB3 LYS 63 + HD3 LYS 63 OK 56 64 90 96 2.5-4.1 1.8/2903=31, 3.9=27...(42) HG LEU 53 + HG12 ILE 27 OK 55 67 100 82 2.5-3.5 ~4975=20, ~5812=18...(16) HG2 LYS 45 + HD3 LYS 45 OK 53 56 100 94 2.2-3.0 2.9=65, 2284/1.8=29...(39) HG2 LYS 45 - HD2 LYS 44 far 5 94 5 - 2.2-9.4 HG2 LYS 45 - HD3 LYS 44 far 5 93 5 - 2.4-10.3 HB3 LEU 62 - HD3 LYS 63 far 0 71 0 - 5.4-7.4 HG13 ILE 93 - HD3 LYS 94 far 0 92 0 - 5.4-7.2 HG13 ILE 93 - HD2 LYS 94 far 0 92 0 - 5.6-7.5 HB3 LEU 62 - HD3 LYS 61 far 0 77 0 - 5.6-8.5 HB3 LEU 62 - HD2 LYS 61 far 0 77 0 - 6.2-9.4 HB3 LYS 63 - HD2 LYS 61 far 0 70 0 - 7.5-11.5 HG3 LYS 41 - HD3 LYS 44 far 0 96 0 - 8.1-11.8 HB3 LYS 63 - HD3 LYS 61 far 0 70 0 - 8.4-11.3 HG3 LYS 41 - HD2 LYS 44 far 0 97 0 - 8.4-11.6 HG2 LYS 86 - HD3 LYS 94 far 0 97 0 - 8.6-11.1 HG2 LYS 86 - HD2 LYS 94 far 0 97 0 - 9.1-11.3 HB3 LEU 62 - HG12 ILE 27 far 0 51 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (1.44, 1.68, 28.61 ppm; 2.48 A): 8 out of 28 assignments used, quality = 1.00: HG3 LYS 94 + HD2 LYS 94 OK 98 100 100 98 2.2-3.0 2.9=62, 3887/3.4=31...(36) * HG3 LYS 94 + HD3 LYS 94 OK 98 100 100 98 2.2-3.0 2.9=62, 3887/3.4=31...(36) HG3 LYS 63 + HD3 LYS 63 OK 87 88 100 98 2.2-3.0 3.0=59, 2922/1.8=25...(51) HG2 LYS 63 + HD3 LYS 63 OK 87 88 100 98 2.2-3.0 3.0=59, 2932/1.8=25...(50) HG3 LYS 61 + HD3 LYS 61 OK 73 77 100 96 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG3 LYS 61 + HD2 LYS 61 OK 73 77 100 95 2.2-3.0 3.0=59, 3.0/2770=13...(59) HG2 LYS 61 + HD3 LYS 61 OK 71 74 100 95 2.3-3.0 3.0=59, 3.0/2770=13...(59) HG2 LYS 61 + HD2 LYS 61 OK 71 74 100 95 2.3-3.0 3.0=59, 3.0/2770=13...(59) HB ILE 51 - HG12 ILE 27 far 0 57 0 - 4.2-5.0 HG12 ILE 80 - HD2 LYS 77 far 0 51 0 - 5.0-7.2 HG3 LYS 63 - HD2 LYS 61 far 0 94 0 - 5.5-9.9 HG3 LYS 61 - HD3 LYS 63 far 0 71 0 - 6.0-11.5 HG2 LYS 63 - HD2 LYS 61 far 0 94 0 - 6.1-10.4 HG2 LYS 61 - HD3 LYS 63 far 0 69 0 - 6.3-11.5 QB ALA 31 - HG12 ILE 27 far 0 47 0 - 6.4-6.7 HG13 ILE 51 - HG12 ILE 27 far 0 67 0 - 6.5-7.3 HG3 LYS 63 - HD3 LYS 61 far 0 94 0 - 6.6-11.0 HB2 LYS 41 - HD3 LYS 44 far 0 57 0 - 7.4-10.9 HG2 LYS 63 - HD3 LYS 61 far 0 94 0 - 7.5-10.6 HB2 LYS 41 - HD2 LYS 44 far 0 58 0 - 7.6-11.1 HG12 ILE 80 - HD2 LYS 94 far 0 97 0 - 7.8-9.4 QG2 THR 67 - HD3 LYS 63 far 0 85 0 - 8.4-11.2 HG12 ILE 80 - HD3 LYS 94 far 0 97 0 - 8.5-10.5 QG2 THR 67 - HG12 ILE 27 far 0 64 0 - 8.6-10.1 QG2 THR 67 - HD2 LYS 94 far 0 97 0 - 8.9-10.8 HD3 LYS 86 - HD3 LYS 94 far 0 83 0 - 9.2-11.7 HD3 LYS 86 - HD2 LYS 94 far 0 83 0 - 9.6-12.5 QG2 THR 67 - HD3 LYS 94 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (1.68, 1.68, 28.61 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: HD2 LYS 94 + HD2 LYS 94 OK 100 100 - 100 HD3 LYS 94 + HD3 LYS 94 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 97 97 - 100 HD3 LYS 61 + HD3 LYS 61 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 96 96 - 100 HD3 LYS 44 + HD3 LYS 44 OK 96 96 - 100 HD3 LYS 63 + HD3 LYS 63 OK 91 91 - 100 HG12 ILE 27 + HG12 ILE 27 OK 53 53 - 100 HD3 LYS 45 + HD3 LYS 45 OK 37 37 - 100 HD2 LYS 77 + HD2 LYS 77 OK 33 33 - 100 Reference assignment not found: HD2 LYS 94 - HD3 LYS 94 Peak 3911 from cnoeabs.peaks (1.68, 1.68, 28.61 ppm; diagonal): 10 out of 10 assignments used, quality = 1.00: HD2 LYS 94 + HD2 LYS 94 OK 100 100 - 100 * HD3 LYS 94 + HD3 LYS 94 OK 100 100 - 100 HD2 LYS 44 + HD2 LYS 44 OK 97 97 - 100 HD3 LYS 61 + HD3 LYS 61 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 96 96 - 100 HD3 LYS 44 + HD3 LYS 44 OK 96 96 - 100 HD3 LYS 63 + HD3 LYS 63 OK 91 91 - 100 HG12 ILE 27 + HG12 ILE 27 OK 53 53 - 100 HD3 LYS 45 + HD3 LYS 45 OK 37 37 - 100 HD2 LYS 77 + HD2 LYS 77 OK 33 33 - 100 Peak 3912 from cnoeabs.peaks (2.98, 1.68, 28.61 ppm; 2.70 A): 10 out of 19 assignments used, quality = 1.00: HE3 LYS 94 + HD2 LYS 94 OK 97 100 100 98 2.2-3.0 3.0=76, 3.7/3880=15...(60) HE3 LYS 94 + HD3 LYS 94 OK 97 100 100 98 2.4-3.0 3.0=76, 3.7/3880=15...(60) HE2 LYS 94 + HD2 LYS 94 OK 97 100 100 97 2.4-3.0 3.0=76, 3.7/3880=15...(54) * HE2 LYS 94 + HD3 LYS 94 OK 97 100 100 97 2.3-3.0 3.0=76, 3.7/3880=15...(54) HE3 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE2 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 61 + HD3 LYS 61 OK 66 70 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 66 70 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 48 51 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE3 LYS 45 + HD3 LYS 45 OK 48 51 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE2 LYS 45 - HD3 LYS 44 far 4 87 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 88 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 88 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 87 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 64 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 97 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 97 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 97 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 97 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3913 from cnoeabs.peaks (2.97, 1.68, 28.61 ppm; 2.70 A): 10 out of 19 assignments used, quality = 1.00: HE3 LYS 94 + HD2 LYS 94 OK 98 100 100 98 2.2-3.0 3.0=76, 3.7/3880=15...(60) * HE3 LYS 94 + HD3 LYS 94 OK 98 100 100 98 2.4-3.0 3.0=76, 3.7/3880=15...(60) HE2 LYS 94 + HD2 LYS 94 OK 97 100 100 97 2.4-3.0 3.0=76, 3.7/3880=15...(54) HE2 LYS 94 + HD3 LYS 94 OK 97 100 100 97 2.3-3.0 3.0=76, 3.7/3881=15...(54) HE2 LYS 63 + HD3 LYS 63 OK 87 92 100 95 2.3-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 63 + HD3 LYS 63 OK 87 91 100 95 2.2-3.0 3.0=77, 4.8/2903=16...(42) HE3 LYS 61 + HD3 LYS 61 OK 57 60 100 95 2.3-3.0 2.9=78, 1.8/2830=9...(45) HE3 LYS 61 + HD2 LYS 61 OK 57 60 100 95 2.5-3.0 2.9=78, 1.8/2830=9...(45) HE2 LYS 45 + HD3 LYS 45 OK 43 46 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE3 LYS 45 + HD3 LYS 45 OK 43 46 100 94 2.3-3.0 3.0=74, 3.5/2284=12...(43) HE2 LYS 45 - HD3 LYS 44 far 4 80 5 - 4.0-10.9 HE2 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.3-10.6 HE3 LYS 45 - HD2 LYS 44 far 0 81 0 - 4.9-11.7 HE3 LYS 45 - HD3 LYS 44 far 0 80 0 - 5.0-12.2 HE3 LYS 61 - HD3 LYS 63 far 0 55 0 - 6.3-13.6 HE2 LYS 63 - HD2 LYS 61 far 0 97 0 - 6.8-13.3 HE3 LYS 63 - HD2 LYS 61 far 0 96 0 - 7.1-12.9 HE2 LYS 63 - HD3 LYS 61 far 0 97 0 - 7.2-12.4 HE3 LYS 63 - HD3 LYS 61 far 0 96 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (1.82, 2.98, 41.60 ppm; 4.19 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.1-4.9 3858/3.7=72, 4.9=62...(68) HB2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 3.5-4.8 3858/3.7=72, 4.9=62...(73) HB2 LYS 61 + HE3 LYS 61 OK 38 38 100 100 2.5-5.5 5.0=58, 2772/1.8=37...(47) HG LEU 62 - HE3 LYS 61 poor 11 43 25 - 4.1-9.6 HB2 LYS 61 - HE2 LYS 63 far 4 89 5 - 5.1-10.4 HB3 GLU 65 - HE3 LYS 63 far 0 100 0 - 6.2-9.0 HB3 GLU 65 - HE2 LYS 63 far 0 100 0 - 6.2-10.1 HB2 LYS 61 - HE3 LYS 63 far 0 90 0 - 6.5-10.3 HB ILE 93 - HE2 LYS 94 far 0 93 0 - 7.2-8.9 HG LEU 62 - HE3 LYS 63 far 0 96 0 - 7.5-10.3 HB ILE 93 - HE3 LYS 94 far 0 92 0 - 8.0-9.0 HG LEU 62 - HE2 LYS 63 far 0 96 0 - 8.3-10.8 HB2 GLN 48 - HE2 LYS 45 far 0 61 0 - 9.0-13.1 HB2 GLN 48 - HE3 LYS 45 far 0 61 0 - 9.2-12.8 HB3 GLU 65 - HE2 LYS 94 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (1.54, 2.98, 41.60 ppm; 3.82 A): 6 out of 14 assignments used, quality = 1.00: HB3 LYS 63 + HE3 LYS 63 OK 93 98 95 100 3.7-5.3 2912/3.0=60, 2913/3.0=56...(72) HB3 LYS 63 + HE2 LYS 63 OK 93 98 95 100 3.3-5.4 2912/3.0=60, 2913/3.0=56...(72) HB3 LYS 94 + HE3 LYS 94 OK 80 100 80 100 4.3-5.5 3877/3.7=69, 3887/3.7=69...(68) * HB3 LYS 94 + HE2 LYS 94 OK 75 100 75 100 3.7-5.5 3877/3.7=69, 3887/3.7=69...(62) HG2 LYS 45 + HE2 LYS 45 OK 51 51 100 100 2.1-3.8 3.5=100 HG2 LYS 45 + HE3 LYS 45 OK 51 51 100 100 2.2-4.2 3.5=100 HG3 LYS 44 - HE3 LYS 45 far 3 59 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 3 59 5 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 61 far 2 43 5 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 96 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 96 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 89 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 90 0 - 7.5-8.9 HB3 LYS 63 - HE3 LYS 61 far 0 45 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 3918 from cnoeabs.peaks (1.51, 2.98, 41.60 ppm; 3.93 A): 6 out of 14 assignments used, quality = 1.00: * HG2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.1-3.7 3.7=100 HG2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.1-3.8 3.7=100 HB3 LYS 63 + HE3 LYS 63 OK 75 75 100 100 3.7-5.3 4.8=56, 2912/3.0=46...(72) HB3 LYS 63 + HE2 LYS 63 OK 71 75 95 100 3.3-5.4 4.8=56, 2912/3.0=46...(72) HG2 LYS 45 + HE2 LYS 45 OK 70 70 100 100 2.1-3.8 3.5=100 HG2 LYS 45 + HE3 LYS 45 OK 70 70 100 100 2.2-4.2 3.5=100 HB3 LEU 62 - HE3 LYS 61 far 2 34 5 - 5.1-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 82 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 82 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 91 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 92 0 - 7.5-8.9 HB3 LYS 63 - HE3 LYS 61 far 0 30 0 - 8.1-12.5 HG LEU 53 - HE3 LYS 63 far 0 99 0 - 9.8-13.8 HG2 LYS 86 - HE2 LYS 94 far 0 97 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3919 from cnoeabs.peaks (1.44, 2.98, 41.60 ppm; 3.46 A): 8 out of 20 assignments used, quality = 1.00: * HG3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-4.0 3.7=83, 3887/4.9=33...(53) HG3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-4.2 3.7=83, 3887/4.9=33...(57) HG2 LYS 63 + HE3 LYS 63 OK 98 98 100 100 2.0-4.0 3.5=98, 2922/3.0=32...(92) HG3 LYS 63 + HE3 LYS 63 OK 98 98 100 100 2.1-4.1 3.5=98, 2922/3.0=32...(92) HG2 LYS 63 + HE2 LYS 63 OK 98 98 100 100 2.2-4.2 3.5=98, 2932/3.0=32...(92) HG3 LYS 63 + HE2 LYS 63 OK 98 98 100 100 2.5-4.0 3.5=98, 2932/3.0=32...(92) HG3 LYS 61 + HE3 LYS 61 OK 33 34 100 100 2.1-4.0 3.9=70, 3.0/2773=17...(74) HG2 LYS 61 + HE3 LYS 61 OK 32 32 100 100 2.1-3.7 3.9=70, 3.0/2773=17...(75) HG3 LYS 63 - HE3 LYS 61 far 0 45 0 - 5.8-11.8 HG3 LYS 61 - HE3 LYS 63 far 0 82 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 80 0 - 6.4-11.9 HG2 LYS 63 - HE3 LYS 61 far 0 45 0 - 6.7-11.6 HG2 LYS 61 - HE2 LYS 63 far 0 80 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 82 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 96 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 96 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 97 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 96 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 97 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 96 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3920 from cnoeabs.peaks (1.68, 2.98, 41.60 ppm; 3.00 A): 13 out of 32 assignments used, quality = 1.00: HD3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 63 + HE2 LYS 63 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 47 47 100 100 2.3-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 47 47 100 100 2.5-3.0 2.9=100 HD3 LYS 45 + HE2 LYS 45 OK 47 47 100 100 2.3-3.0 3.0=100 HD3 LYS 45 + HE3 LYS 45 OK 47 47 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE3 LYS 45 OK 43 43 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE2 LYS 45 OK 43 43 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HE3 LYS 61 OK 25 35 75 96 2.2-4.8 5.0=21, 2782/1.8=14...(64) HD2 LYS 44 - HE2 LYS 45 far 4 73 5 - 4.3-10.6 HD3 LYS 44 - HE2 LYS 45 far 4 73 5 - 4.0-10.9 HG2 ARG 57 - HE3 LYS 63 far 0 99 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 73 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 73 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 100 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 99 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 84 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 47 0 - 6.3-13.6 HD2 LYS 61 - HE2 LYS 63 far 0 99 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 84 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 100 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 99 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 100 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 97 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 98 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.3-14.4 HG3 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3921 from cnoeabs.peaks (1.68, 2.98, 41.60 ppm; 3.00 A): 13 out of 32 assignments used, quality = 1.00: * HD3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 63 + HE3 LYS 63 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 63 + HE2 LYS 63 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 47 47 100 100 2.3-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 47 47 100 100 2.5-3.0 2.9=100 HD3 LYS 45 + HE2 LYS 45 OK 47 47 100 100 2.3-3.0 3.0=100 HD3 LYS 45 + HE3 LYS 45 OK 47 47 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE3 LYS 45 OK 43 43 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE2 LYS 45 OK 43 43 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HE3 LYS 61 OK 25 35 75 96 2.2-4.8 5.0=21, 2782/1.8=14...(64) HD2 LYS 44 - HE2 LYS 45 far 4 73 5 - 4.3-10.6 HD3 LYS 44 - HE2 LYS 45 far 4 73 5 - 4.0-10.9 HG2 ARG 57 - HE3 LYS 63 far 0 99 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 73 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 73 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 100 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 99 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 84 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD3 LYS 63 - HE3 LYS 61 far 0 47 0 - 6.3-13.6 HD2 LYS 61 - HE2 LYS 63 far 0 99 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 84 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 100 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 99 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 100 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 97 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 98 0 - 9.3-12.0 HG2 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.3-14.4 HG3 ARG 57 - HE3 LYS 61 far 0 47 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3922 from cnoeabs.peaks (2.98, 2.98, 41.60 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 99 99 - 100 HE2 LYS 45 + HE2 LYS 45 OK 64 64 - 100 HE3 LYS 45 + HE3 LYS 45 OK 64 64 - 100 HE3 LYS 61 + HE3 LYS 61 OK 30 30 - 100 Peak 3923 from cnoeabs.peaks (2.97, 2.98, 41.60 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 45 + HE2 LYS 45 OK 58 58 - 100 HE3 LYS 45 + HE3 LYS 45 OK 58 58 - 100 HE3 LYS 61 + HE3 LYS 61 OK 25 25 - 100 Reference assignment not found: HE3 LYS 94 - HE2 LYS 94 Peak 3926 from cnoeabs.peaks (1.82, 2.97, 41.60 ppm; 4.19 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 3.5-4.8 3858/3.7=72, 4.9=62...(73) HB2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.1-4.9 3858/3.7=72, 4.9=62...(68) HB2 LYS 61 - HE2 LYS 63 far 4 89 5 - 5.1-10.4 HB3 GLU 65 - HE3 LYS 63 far 0 100 0 - 6.2-9.0 HB3 GLU 65 - HE2 LYS 63 far 0 100 0 - 6.2-10.1 HB2 LYS 61 - HE3 LYS 63 far 0 89 0 - 6.5-10.3 HB ILE 93 - HE2 LYS 94 far 0 92 0 - 7.2-8.9 HG LEU 62 - HE3 LYS 63 far 0 95 0 - 7.5-10.3 HB ILE 93 - HE3 LYS 94 far 0 93 0 - 8.0-9.0 HG LEU 62 - HE2 LYS 63 far 0 96 0 - 8.3-10.8 HB2 GLN 48 - HE2 LYS 45 far 0 52 0 - 9.0-13.1 HB2 GLN 48 - HE3 LYS 45 far 0 52 0 - 9.2-12.8 HB3 GLU 65 - HE2 LYS 94 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (1.54, 2.97, 41.60 ppm; 3.82 A): 6 out of 12 assignments used, quality = 1.00: HB3 LYS 63 + HE2 LYS 63 OK 93 98 95 100 3.3-5.4 2912/3.0=60, 2913/3.0=56...(72) HB3 LYS 63 + HE3 LYS 63 OK 93 98 95 100 3.7-5.3 2912/3.0=60, 2913/3.0=56...(72) * HB3 LYS 94 + HE3 LYS 94 OK 80 100 80 100 4.3-5.5 3877/3.7=69, 3887/3.7=69...(68) HB3 LYS 94 + HE2 LYS 94 OK 75 100 75 100 3.7-5.5 3877/3.7=69, 3887/3.7=69...(62) HG2 LYS 45 + HE2 LYS 45 OK 43 43 100 100 2.1-3.8 3.5=100 HG2 LYS 45 + HE3 LYS 45 OK 43 43 100 100 2.2-4.2 3.5=100 HG3 LYS 44 - HE3 LYS 45 far 3 51 5 - 4.1-10.4 HG3 LYS 44 - HE2 LYS 45 far 3 51 5 - 5.0-10.1 HB3 LEU 62 - HE3 LYS 63 far 0 95 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 96 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 90 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 89 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (1.51, 2.97, 41.60 ppm; 3.93 A): 6 out of 12 assignments used, quality = 1.00: * HG2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.1-3.8 3.7=100 HG2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.1-3.7 3.7=100 HB3 LYS 63 + HE3 LYS 63 OK 75 75 100 100 3.7-5.3 4.8=56, 2912/3.0=46...(72) HB3 LYS 63 + HE2 LYS 63 OK 71 75 95 100 3.3-5.4 4.8=56, 2912/3.0=46...(72) HG2 LYS 45 + HE2 LYS 45 OK 60 60 100 100 2.1-3.8 3.5=100 HG2 LYS 45 + HE3 LYS 45 OK 60 60 100 100 2.2-4.2 3.5=100 HB3 LEU 62 - HE3 LYS 63 far 0 81 0 - 6.7-8.8 HB3 LEU 62 - HE2 LYS 63 far 0 82 0 - 7.4-9.0 HG13 ILE 93 - HE3 LYS 94 far 0 92 0 - 7.5-8.9 HG13 ILE 93 - HE2 LYS 94 far 0 91 0 - 7.5-8.9 HG LEU 53 - HE3 LYS 63 far 0 98 0 - 9.8-13.8 HG2 LYS 86 - HE2 LYS 94 far 0 96 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (1.44, 2.97, 41.60 ppm; 3.46 A): 6 out of 16 assignments used, quality = 1.00: * HG3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-4.2 3.7=83, 3887/4.9=33...(57) HG3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-4.0 3.7=83, 3887/4.9=33...(53) HG2 LYS 63 + HE2 LYS 63 OK 98 98 100 100 2.2-4.2 3.5=98, 2932/3.0=32...(92) HG3 LYS 63 + HE2 LYS 63 OK 98 98 100 100 2.5-4.0 3.5=98, 2932/3.0=32...(92) HG2 LYS 63 + HE3 LYS 63 OK 98 98 100 100 2.0-4.0 3.5=98, 2932/3.0=32...(92) HG3 LYS 63 + HE3 LYS 63 OK 98 98 100 100 2.1-4.1 3.5=98, 2932/3.0=32...(92) HG3 LYS 61 - HE3 LYS 63 far 0 81 0 - 6.3-11.9 HG2 LYS 61 - HE3 LYS 63 far 0 79 0 - 6.4-11.9 HG2 LYS 61 - HE2 LYS 63 far 0 80 0 - 6.8-12.3 HG3 LYS 61 - HE2 LYS 63 far 0 82 0 - 6.9-12.5 HG12 ILE 80 - HE3 LYS 94 far 0 97 0 - 8.0-12.0 QG2 THR 67 - HE3 LYS 63 far 0 95 0 - 8.0-11.4 HG12 ILE 80 - HE2 LYS 94 far 0 96 0 - 8.5-12.2 QG2 THR 67 - HE2 LYS 63 far 0 96 0 - 8.7-12.5 QG2 THR 67 - HE2 LYS 94 far 0 96 0 - 9.0-13.0 QG2 THR 67 - HE3 LYS 94 far 0 97 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3930 from cnoeabs.peaks (1.68, 2.97, 41.60 ppm; 3.00 A): 10 out of 26 assignments used, quality = 1.00: * HD2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 63 + HE2 LYS 63 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 63 + HE3 LYS 63 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 45 + HE2 LYS 45 OK 40 40 100 100 2.3-3.0 3.0=100 HD3 LYS 45 + HE3 LYS 45 OK 40 40 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE3 LYS 45 OK 37 37 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE2 LYS 45 OK 37 37 100 100 2.4-3.0 3.0=100 HD2 LYS 44 - HE2 LYS 45 far 3 64 5 - 4.3-10.6 HD3 LYS 44 - HE2 LYS 45 far 3 63 5 - 4.0-10.9 HG2 ARG 57 - HE3 LYS 63 far 0 99 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 64 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 63 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 99 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 99 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 84 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD2 LYS 61 - HE2 LYS 63 far 0 99 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 84 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 99 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 99 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 99 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 98 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3931 from cnoeabs.peaks (1.68, 2.97, 41.60 ppm; 3.00 A): 10 out of 26 assignments used, quality = 1.00: HD2 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 94 + HE3 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 94 + HE2 LYS 94 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 63 + HE2 LYS 63 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 63 + HE3 LYS 63 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 45 + HE2 LYS 45 OK 40 40 100 100 2.3-3.0 3.0=100 HD3 LYS 45 + HE3 LYS 45 OK 40 40 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE3 LYS 45 OK 37 37 100 100 2.3-3.0 3.0=100 HD2 LYS 45 + HE2 LYS 45 OK 37 37 100 100 2.4-3.0 3.0=100 HD2 LYS 44 - HE2 LYS 45 far 3 64 5 - 4.3-10.6 HD3 LYS 44 - HE2 LYS 45 far 3 63 5 - 4.0-10.9 HG2 ARG 57 - HE3 LYS 63 far 0 99 0 - 4.6-9.2 HD2 LYS 44 - HE3 LYS 45 far 0 64 0 - 4.9-11.7 HD3 LYS 44 - HE3 LYS 45 far 0 63 0 - 5.0-12.2 HG3 ARG 57 - HE3 LYS 63 far 0 99 0 - 5.5-9.9 HG2 ARG 57 - HE2 LYS 63 far 0 99 0 - 5.6-9.3 HB3 LYS 61 - HE2 LYS 63 far 0 84 0 - 5.7-10.6 HG3 ARG 57 - HE2 LYS 63 far 0 100 0 - 5.9-9.6 HD2 LYS 61 - HE2 LYS 63 far 0 99 0 - 6.8-13.3 HB3 LYS 61 - HE3 LYS 63 far 0 84 0 - 6.9-10.4 HD2 LYS 61 - HE3 LYS 63 far 0 99 0 - 7.1-12.9 HD3 LYS 61 - HE2 LYS 63 far 0 99 0 - 7.2-12.4 HD3 LYS 61 - HE3 LYS 63 far 0 99 0 - 8.5-12.4 QB ALA 79 - HE3 LYS 94 far 0 98 0 - 9.0-11.7 QB ALA 79 - HE2 LYS 94 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3932 from cnoeabs.peaks (2.98, 2.97, 41.60 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE2 LYS 94 + HE2 LYS 94 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 100 100 - 100 HE2 LYS 45 + HE2 LYS 45 OK 55 55 - 100 HE3 LYS 45 + HE3 LYS 45 OK 55 55 - 100 Reference assignment not found: HE2 LYS 94 - HE3 LYS 94 Peak 3933 from cnoeabs.peaks (2.97, 2.97, 41.60 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 94 + HE3 LYS 94 OK 100 100 - 100 HE2 LYS 63 + HE2 LYS 63 OK 100 100 - 100 HE3 LYS 63 + HE3 LYS 63 OK 99 99 - 100 HE2 LYS 94 + HE2 LYS 94 OK 99 99 - 100 HE2 LYS 45 + HE2 LYS 45 OK 50 50 - 100 HE3 LYS 45 + HE3 LYS 45 OK 50 50 - 100 Peak 3935 from cnoeabs.peaks (4.96, 4.96, 60.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 95 + HA VAL 95 OK 100 100 - 100 Peak 3936 from cnoeabs.peaks (1.95, 4.96, 60.90 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 95 + HA VAL 95 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 19 + HA VAL 95 OK 35 60 100 58 5.4-7.3 5.2/41=38, 3.0/4741=30 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (1.10, 4.96, 60.90 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 95 + HA VAL 95 OK 100 100 100 100 2.4-2.6 3.2=100 HG LEU 21 - HA VAL 95 far 0 100 0 - 6.4-7.6 QG2 THR 99 - HA VAL 95 far 0 87 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3938 from cnoeabs.peaks (0.98, 4.96, 60.90 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 95 + HA VAL 95 OK 100 100 100 100 2.0-2.2 3.2=100 QB ALA 66 - HA VAL 95 far 0 83 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 3939 from cnoeabs.peaks (9.37, 1.95, 34.67 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + HB VAL 95 OK 100 100 100 100 2.7-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 3940 from cnoeabs.peaks (4.96, 1.95, 34.67 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 95 + HB VAL 95 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 18 + HB VAL 95 OK 100 100 100 100 4.7-5.1 3945/2.1=46, ~6907=42...(24) Violated in 0 structures by 0.00 A. Peak 3941 from cnoeabs.peaks (1.95, 1.95, 34.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 95 + HB VAL 95 OK 100 100 - 100 Peak 3942 from cnoeabs.peaks (1.10, 1.95, 34.67 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 95 + HB VAL 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 21 - HB VAL 95 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3943 from cnoeabs.peaks (0.98, 1.95, 34.67 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 95 + HB VAL 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 66 - HB VAL 95 far 0 83 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3944 from cnoeabs.peaks (9.37, 1.10, 22.24 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + QG2 VAL 95 OK 100 100 100 100 2.0-2.6 1043=100, 1042/2.1=65...(19) Violated in 0 structures by 0.00 A. Peak 3945 from cnoeabs.peaks (4.96, 1.10, 22.24 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 95 + QG2 VAL 95 OK 99 100 100 99 2.4-2.6 3.2=94, 3.0/1043=43...(15) HA VAL 18 + QG2 VAL 95 OK 97 100 100 97 3.1-3.5 3.2/6907=45...(27) Violated in 0 structures by 0.00 A. Peak 3946 from cnoeabs.peaks (1.95, 1.10, 22.24 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 95 + QG2 VAL 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 19 - QG2 VAL 95 far 0 60 0 - 5.3-7.8 Violated in 0 structures by 0.00 A. Peak 3947 from cnoeabs.peaks (1.10, 1.10, 22.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 95 + QG2 VAL 95 OK 100 100 - 100 Peak 3948 from cnoeabs.peaks (0.98, 1.10, 22.24 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 95 + QG2 VAL 95 OK 100 100 100 100 1.9-2.1 2.1=100 QB ALA 66 - QG2 VAL 95 far 0 83 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (9.37, 0.98, 24.04 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 95 + QG1 VAL 95 OK 100 100 100 100 3.8-4.0 4.0=100 H VAL 95 - QB ALA 66 far 0 62 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3950 from cnoeabs.peaks (4.96, 0.98, 24.04 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: * HA VAL 95 + QG1 VAL 95 OK 100 100 100 100 2.0-2.2 3.2=100 HA VAL 18 + QG1 VAL 95 OK 96 100 100 96 2.5-3.2 3945/2.1=33, 3.2/6912=31...(22) HA ASN 52 + QB ALA 66 OK 28 35 100 79 4.4-4.7 2.9/5768=28, ~5775=20...(13) HA VAL 18 - QB ALA 66 far 0 62 0 - 5.7-6.2 HA VAL 95 - QB ALA 66 far 0 62 0 - 7.6-8.0 HA ASN 24 - QB ALA 66 far 0 52 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (1.95, 0.98, 24.04 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 95 + QG1 VAL 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 19 - QB ALA 66 far 0 30 0 - 5.5-8.7 HG2 GLN 19 - QG1 VAL 95 far 0 60 0 - 6.5-8.1 HG3 PRO 49 - QB ALA 66 far 0 61 0 - 8.3-9.1 HB VAL 95 - QB ALA 66 far 0 62 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (1.10, 0.98, 24.04 ppm; 2.95 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 95 + QG1 VAL 95 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 21 + QB ALA 66 OK 49 62 100 79 3.7-4.2 2.1/4821=48, ~6034=17...(14) HG LEU 21 - QG1 VAL 95 far 0 100 0 - 6.2-7.2 QG2 VAL 95 - QB ALA 66 far 0 62 0 - 6.8-7.3 QG2 THR 99 - QG1 VAL 95 far 0 87 0 - 7.7-9.3 QG2 THR 99 - QB ALA 66 far 0 48 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 3953 from cnoeabs.peaks (0.98, 0.98, 24.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 95 + QG1 VAL 95 OK 100 100 - 100 QB ALA 66 + QB ALA 66 OK 45 45 - 100 Peak 3954 from cnoeabs.peaks (8.93, 4.70, 56.52 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H SER 96 + HA SER 96 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 18 - HA SER 96 far 0 99 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 3955 from cnoeabs.peaks (4.70, 4.70, 56.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 96 + HA SER 96 OK 100 100 - 100 Peak 3956 from cnoeabs.peaks (4.11, 4.70, 56.52 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 96 + HA SER 96 OK 100 100 100 100 2.6-3.0 3.0=100 HB THR 67 - HA SER 96 far 0 99 0 - 8.9-10.6 HB THR 15 - HA SER 96 far 0 78 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (3.97, 4.70, 56.52 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 96 + HA SER 96 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (8.93, 4.11, 66.07 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.98: * H SER 96 + HB2 SER 96 OK 98 100 100 98 3.2-3.9 4.1=76, 3962/1.8=73...(8) H VAL 18 - HB2 SER 96 far 0 99 0 - 6.2-8.1 H ALA 66 - HB2 SER 96 far 0 99 0 - 8.4-10.6 Violated in 18 structures by 0.13 A. Peak 3959 from cnoeabs.peaks (4.70, 4.11, 66.07 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 96 + HB2 SER 96 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (4.11, 4.11, 66.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 96 + HB2 SER 96 OK 100 100 - 100 Peak 3961 from cnoeabs.peaks (3.97, 4.11, 66.07 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 96 + HB2 SER 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (8.93, 3.97, 66.07 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.98: * H SER 96 + HB3 SER 96 OK 98 100 100 98 3.0-3.9 4.1=78, 3958/1.8=74...(7) H VAL 18 - HB3 SER 96 far 0 99 0 - 6.0-8.6 H ALA 66 - HB3 SER 96 far 0 99 0 - 8.4-11.1 Violated in 13 structures by 0.06 A. Peak 3963 from cnoeabs.peaks (4.70, 3.97, 66.07 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 96 + HB3 SER 96 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3964 from cnoeabs.peaks (4.11, 3.97, 66.07 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 96 + HB3 SER 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 67 - HB3 SER 96 far 0 99 0 - 8.9-11.4 HA THR 99 - HB3 SER 96 far 0 57 0 - 9.4-11.3 HB THR 15 - HB3 SER 96 far 0 78 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (3.97, 3.97, 66.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 96 + HB3 SER 96 OK 100 100 - 100 Peak 3966 from cnoeabs.peaks (8.89, 4.77, 60.47 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HA PHE 97 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (4.77, 4.77, 60.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 97 + HA PHE 97 OK 100 100 - 100 Peak 3968 from cnoeabs.peaks (3.19, 4.77, 60.47 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 97 + HA PHE 97 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 ASP 84 - HA PHE 97 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (2.88, 4.77, 60.47 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 97 + HA PHE 97 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (7.34, 4.77, 60.47 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 97 + HA PHE 97 OK 100 100 100 100 2.0-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (8.89, 3.19, 39.41 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HB2 PHE 97 OK 100 100 100 100 3.6-3.6 1051=100, 1052/1.8=91...(7) Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (4.77, 3.19, 39.41 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 97 + HB2 PHE 97 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (3.19, 3.19, 39.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 97 + HB2 PHE 97 OK 100 100 - 100 Peak 3977 from cnoeabs.peaks (2.88, 3.19, 39.41 ppm; 2.77 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 97 + HB2 PHE 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (7.34, 3.19, 39.41 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 97 + HB2 PHE 97 OK 100 100 100 100 2.5-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 3982 from cnoeabs.peaks (8.89, 2.88, 39.41 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HB3 PHE 97 OK 100 100 100 100 2.3-2.5 1052=100, 1051/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (4.77, 2.88, 39.41 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 97 + HB3 PHE 97 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (3.19, 2.88, 39.41 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 97 + HB3 PHE 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 84 - HB3 PHE 97 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3985 from cnoeabs.peaks (2.88, 2.88, 39.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 97 + HB3 PHE 97 OK 100 100 - 100 Peak 3989 from cnoeabs.peaks (7.34, 2.88, 39.41 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 97 + HB3 PHE 97 OK 100 100 100 100 2.3-2.3 2.4=100 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (7.16, 7.16, 129.36 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 97 + QE PHE 97 OK 96 96 - 100 HZ PHE 97 + HZ PHE 97 OK 83 83 - 100 Peak 4005 from cnoeabs.peaks (7.34, 7.16, 129.36 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.99: * QD PHE 97 + QE PHE 97 OK 95 95 100 100 2.2-2.2 2.2=100 QD PHE 97 + HZ PHE 97 OK 76 89 100 84 3.8-3.8 3.8=63, 6537/6980=13...(12) Violated in 0 structures by 0.00 A. Peak 4006 from cnoeabs.peaks (8.89, 7.34, 131.60 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.98: * H PHE 97 + QD PHE 97 OK 98 98 100 100 2.8-3.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (4.77, 7.34, 131.60 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.98: * HA PHE 97 + QD PHE 97 OK 98 98 100 100 2.0-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 4008 from cnoeabs.peaks (3.19, 7.34, 131.60 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: * HB2 PHE 97 + QD PHE 97 OK 98 98 100 100 2.5-2.7 2.4=100 HB2 ASP 84 - QD PHE 97 far 0 98 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (2.88, 7.34, 131.60 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.98: * HB3 PHE 97 + QD PHE 97 OK 98 98 100 100 2.3-2.3 2.4=100 Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (7.16, 7.34, 131.60 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 97 + QD PHE 97 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 97 + QD PHE 97 OK 87 92 100 94 3.8-3.8 3.8=82, 4757/6404=18...(12) Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (7.34, 7.34, 131.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 97 + QD PHE 97 OK 98 98 - 100 Peak 4014 from cnoeabs.peaks (8.47, 4.37, 51.99 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + HA ALA 98 OK 100 100 100 100 2.9-2.9 3.0=100 H THR 15 - HA ALA 98 far 0 85 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (4.37, 4.37, 51.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 98 + HA ALA 98 OK 100 100 - 100 Peak 4016 from cnoeabs.peaks (1.27, 4.37, 51.99 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 98 + HA ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 16 - HA ALA 98 far 0 76 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 4017 from cnoeabs.peaks (8.47, 1.27, 19.20 ppm; 3.13 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 98 + QB ALA 98 OK 100 100 100 100 2.1-2.5 2.9=100 H THR 15 + QB ALA 98 OK 76 85 100 89 3.7-4.5 4.0/7014=37, 3.8/4568=34...(12) H ASP 71 - QB ALA 98 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (4.37, 1.27, 19.20 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 98 + QB ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 73 - QB ALA 98 far 0 71 0 - 7.9-8.7 HA SER 11 - QB ALA 98 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (1.27, 1.27, 19.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 98 + QB ALA 98 OK 100 100 - 100 Peak 4020 from cnoeabs.peaks (7.81, 4.14, 62.48 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA THR 99 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (4.14, 4.14, 62.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 Peak 4022 from cnoeabs.peaks (4.20, 4.14, 62.48 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HA THR 99 OK 100 100 100 100 2.3-2.7 4025=100, 2.1/4023=60...(7) Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (1.08, 4.14, 62.48 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 99 + HA THR 99 OK 99 100 100 99 2.1-3.2 4029=92, 2.1/4025=62...(10) Violated in 2 structures by 0.02 A. Peak 4024 from cnoeabs.peaks (7.81, 4.20, 70.67 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HB THR 99 OK 100 100 100 100 3.4-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4025 from cnoeabs.peaks (4.14, 4.20, 70.67 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 99 + HB THR 99 OK 99 100 100 99 2.3-2.7 4022=96, 4023/2.1=59...(7) HB THR 15 - HB THR 99 far 5 99 5 - 4.2-8.5 HB2 SER 96 - HB THR 99 far 0 57 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (4.20, 4.20, 70.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 4027 from cnoeabs.peaks (1.08, 4.20, 70.67 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4028 from cnoeabs.peaks (7.81, 1.08, 21.69 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + QG2 THR 99 OK 100 100 100 100 2.3-3.4 1063=100, 3.0/4023=67...(5) Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (4.14, 1.08, 21.69 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-3.2 4023=100, 4025/2.1=65...(10) HB THR 15 - QG2 THR 99 far 15 99 15 - 2.4-7.0 HB2 SER 96 - QG2 THR 99 far 0 57 0 - 5.3-8.6 Violated in 2 structures by 0.01 A. Peak 4030 from cnoeabs.peaks (4.20, 1.08, 21.69 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (1.08, 1.08, 21.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 4032 from cnoeabs.peaks (8.23, 4.36, 58.37 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 12 + HA SER 11 OK 100 100 100 100 2.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 4033 from cnoeabs.peaks (8.23, 3.85, 63.27 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 12 + HB2 SER 11 OK 100 100 100 100 2.1-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 4034 from cnoeabs.peaks (8.23, 3.79, 63.27 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 12 + HB3 SER 11 OK 100 100 100 100 2.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 4035 from cnoeabs.peaks (8.09, 4.60, 53.74 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 13 + HA ASP 12 OK 100 100 100 100 2.1-3.6 3.6=100 H ASN 13 + HA ASN 13 OK 45 45 100 100 2.3-2.9 3.0=100 H THR 59 - HA ASP 56 poor 16 40 85 48 4.9-5.7 5908/3.0=29, 5905/3.0=25 H VAL 68 - HA ASN 13 far 0 44 0 - 8.9-10.9 H ALA 79 - HA ASP 12 far 0 63 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 4036 from cnoeabs.peaks (8.09, 2.67, 41.01 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 13 + HB2 ASP 12 OK 100 100 100 100 2.9-4.5 4.6=100 H ALA 79 - HB2 ASP 12 far 0 63 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (8.09, 2.62, 41.01 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 13 + HB3 ASP 12 OK 100 100 100 100 2.3-4.6 4.6=100 H ALA 79 - HB3 ASP 12 far 0 63 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (8.39, 4.62, 53.24 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 14 + HA ASN 13 OK 100 100 100 100 2.1-2.7 10=100, 12/3.0=34...(7) H ASN 14 - HA ASP 12 far 2 45 5 - 4.8-6.5 Violated in 0 structures by 0.00 A. Peak 4040 from cnoeabs.peaks (8.39, 2.71, 38.30 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: H ASN 24 + HB3 ASN 24 OK 98 98 100 100 2.4-3.6 667=99, 666/1.8=80...(7) * H ASN 14 + HB3 ASN 13 OK 98 100 100 98 3.1-4.6 10/3.0=74, 12=67...(7) Violated in 0 structures by 0.00 A. Peak 4041 from cnoeabs.peaks (8.46, 4.90, 52.97 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.97: * H THR 15 + HA ASN 14 OK 97 100 100 97 3.4-3.6 3.6=91, 7168/3.0=50...(5) H ASP 72 - HA ASN 14 far 0 78 0 - 5.1-6.2 H ASP 71 - HA ASN 14 far 0 100 0 - 6.0-7.5 H ALA 98 - HA ASN 14 far 0 85 0 - 6.9-7.7 Violated in 14 structures by 0.03 A. Peak 4042 from cnoeabs.peaks (8.46, 3.49, 38.34 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * H THR 15 + HB2 ASN 14 OK 100 100 100 100 2.8-4.3 4.6=100 H ASP 71 + HB2 ASN 14 OK 63 100 65 97 5.3-7.6 325/7118=65, 4.6/4522=60...(8) H ASP 72 + HB2 ASN 14 OK 57 78 90 81 4.9-6.9 3.0/6285=25...(9) H ALA 98 - HB2 ASN 14 far 0 85 0 - 7.6-8.8 H THR 42 - HB2 ASN 14 far 0 90 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (8.46, 2.52, 38.34 ppm; 4.76 A): 5 out of 8 assignments used, quality = 1.00: * H THR 15 + HB3 ASN 14 OK 100 100 100 100 2.2-4.3 4.6=100 H THR 15 + HB2 ASN 13 OK 98 98 100 99 2.6-5.7 4559/1.8=76, 7168/4.6=59...(9) H ALA 98 + HB2 ASN 13 OK 73 81 100 91 3.3-5.7 6994/3.5=54, 463/4505=51...(6) H ASP 72 + HB3 ASN 14 OK 45 78 80 72 4.5-7.4 4.8/7207=36, ~6285=18...(7) H ASP 71 + HB3 ASN 14 OK 35 100 50 71 5.2-7.9 4.6/6220=51, 4042/1.8=20...(5) H ALA 98 - HB3 ASN 14 far 0 85 0 - 7.2-9.3 H THR 42 - HB3 ASN 14 far 0 90 0 - 8.6-10.8 H ASP 72 - HB2 ASN 13 far 0 74 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4044 from cnoeabs.peaks (8.81, 5.54, 61.97 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + HA THR 15 OK 100 100 100 100 2.1-2.2 22=100, 24/3.2=45...(19) Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (8.81, 4.13, 70.92 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + HB THR 15 OK 100 100 100 100 3.8-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 4046 from cnoeabs.peaks (8.81, 1.16, 20.93 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 16 + QG2 THR 15 OK 100 100 100 100 1.9-2.7 24=100, 22/3.2=59...(17) Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (9.54, 5.18, 59.05 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HA ILE 16 OK 100 100 100 100 2.2-2.3 26=100, 27/3.0=49...(15) Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (9.54, 1.86, 39.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HB ILE 16 OK 100 100 100 100 2.7-3.1 27=100, 26/3.0=61...(16) Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (9.54, 0.83, 18.73 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 17 + QG2 ILE 16 OK 100 100 100 100 3.6-4.0 27/2.1=85, 4.4=82...(19) H PHE 17 - QG2 ILE 37 far 0 56 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4050 from cnoeabs.peaks (9.54, 1.29, 26.04 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + HG12 ILE 16 OK 100 100 100 100 3.7-5.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (9.54, 0.26, 13.48 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 17 + QD1 ILE 16 OK 100 100 100 100 4.0-4.6 31=100, 27/3.2=82...(18) Violated in 0 structures by 0.00 A. Peak 4053 from cnoeabs.peaks (8.94, 5.41, 55.05 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 18 + HA PHE 17 OK 100 100 100 100 2.1-2.2 33=100, 39/1331=31...(23) H ALA 66 - HA PHE 17 far 0 90 0 - 4.5-5.1 H SER 96 - HA PHE 17 far 0 99 0 - 4.8-5.0 H PHE 70 - HA PHE 17 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (8.94, 2.82, 41.62 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 18 + HB2 PHE 17 OK 100 100 100 100 4.0-4.4 4.4=91, 33/3.0=87...(12) H SER 96 + HB2 PHE 17 OK 98 99 100 99 3.8-5.5 6938=86, 6937/1.8=62...(6) H ALA 66 - HB2 PHE 17 far 0 90 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (8.94, 2.71, 41.62 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 18 + HB3 PHE 17 OK 100 100 100 100 3.8-4.4 35=99, 33/3.0=89...(10) H SER 96 + HB3 PHE 17 OK 97 99 100 98 4.1-5.7 6938/1.8=76, 6937=71...(5) H ALA 66 - HB3 PHE 17 far 0 90 0 - 6.1-6.8 H PHE 70 - HB3 PHE 17 far 0 68 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (8.94, 7.11, 131.38 ppm; 4.92 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 18 + QD PHE 17 OK 99 99 100 100 2.2-3.0 4.5=100 H SER 96 + QD PHE 17 OK 96 97 100 99 3.9-5.6 6938/2.4=81, 6937/2.4=73...(5) H ALA 66 + QD PHE 17 OK 84 88 100 95 3.1-4.0 6051/1331=58...(11) H PHE 70 - QD PHE 17 far 0 66 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4059 from cnoeabs.peaks (8.72, 4.96, 59.55 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.96: * H GLN 19 + HA VAL 18 OK 96 100 100 96 2.2-2.3 3.6=61, 43/3.2=44...(14) Violated in 0 structures by 0.00 A. Peak 4060 from cnoeabs.peaks (8.72, 1.64, 34.49 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 19 + HB VAL 18 OK 100 100 100 100 3.5-4.0 4.3=100 H ALA 31 - HB VAL 18 far 0 83 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (8.72, 0.87, 22.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 19 + QG1 VAL 18 OK 100 100 100 100 1.9-2.3 43=100, 44/2.1=66...(19) H ALA 31 - QG1 VAL 18 far 0 83 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (8.72, 0.67, 21.30 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 19 + QG2 VAL 18 OK 100 100 100 100 3.8-4.0 4.1=100 H ALA 31 - QG2 VAL 18 far 0 83 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 4063 from cnoeabs.peaks (8.21, 4.76, 53.70 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + HA GLN 19 OK 100 100 100 100 2.2-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 4064 from cnoeabs.peaks (8.21, 2.11, 33.99 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + HB2 GLN 19 OK 100 100 100 100 1.9-3.5 48/1.8=78, 46/2.9=77...(11) Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (8.21, 1.76, 33.99 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + HB3 GLN 19 OK 100 100 100 100 3.2-4.3 48=100, 4064/1.8=88...(9) Violated in 0 structures by 0.00 A. Peak 4066 from cnoeabs.peaks (8.21, 1.97, 35.05 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + HG2 GLN 19 OK 100 100 100 100 3.6-5.3 50/1.8=93, 48/3.0=89...(14) Violated in 1 structures by 0.01 A. Peak 4067 from cnoeabs.peaks (8.21, 1.65, 35.05 ppm; 6.19 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 20 + HG3 GLN 19 OK 100 100 100 100 3.5-5.1 50=100, 48/3.0=99...(11) Violated in 0 structures by 0.00 A. Peak 4068 from cnoeabs.peaks (8.47, 3.74, 45.08 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 21 + HA2 GLY 20 OK 100 100 100 100 3.0-3.4 3.6=100 H ILE 93 + HA2 GLY 20 OK 72 96 80 94 4.8-6.6 3.0/4765=54, 4.0/4759=40...(7) Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (8.47, 4.53, 45.08 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 21 + HA3 GLY 20 OK 100 100 100 100 3.1-3.5 3.6=100 H ILE 93 - HA3 GLY 20 poor 19 96 20 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (8.00, 3.69, 55.38 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 22 + HA LEU 21 OK 100 100 100 100 3.5-3.6 57=100, 56/2.9=57...(11) H VAL 30 - HA LEU 21 far 0 71 0 - 7.6-8.8 H LYS 86 - HA LEU 21 far 0 93 0 - 9.4-10.5 H LYS 63 - HA LEU 21 far 0 100 0 - 9.4-9.9 H PHE 34 - HA LEU 21 far 0 97 0 - 9.6-10.5 Violated in 15 structures by 0.03 A. Peak 4071 from cnoeabs.peaks (8.00, 1.16, 42.22 ppm; 4.72 A): 2 out of 8 assignments used, quality = 1.00: * H GLY 22 + HB2 LEU 21 OK 100 100 100 100 1.9-3.9 4.6=100 H GLY 22 + HB3 LEU 21 OK 100 100 100 100 2.0-4.1 4.6=100 H VAL 30 - HB3 LEU 21 poor 18 71 25 - 5.8-8.4 H VAL 30 - HB2 LEU 21 far 0 71 0 - 6.2-8.5 H LYS 63 - HB2 LEU 21 far 0 100 0 - 6.6-8.8 H LYS 63 - HB3 LEU 21 far 0 100 0 - 6.8-9.2 H PHE 34 - HB3 LEU 21 far 0 97 0 - 8.8-11.3 H PHE 34 - HB2 LEU 21 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 4072 from cnoeabs.peaks (8.00, 1.15, 42.22 ppm; 4.75 A): 2 out of 8 assignments used, quality = 1.00: * H GLY 22 + HB3 LEU 21 OK 100 100 100 100 2.0-4.1 4.6=100 H GLY 22 + HB2 LEU 21 OK 100 100 100 100 1.9-3.9 4.6=100 H VAL 30 - HB3 LEU 21 poor 18 71 25 - 5.8-8.4 H VAL 30 - HB2 LEU 21 far 4 71 5 - 6.2-8.5 H LYS 63 - HB2 LEU 21 far 0 100 0 - 6.6-8.8 H LYS 63 - HB3 LEU 21 far 0 100 0 - 6.8-9.2 H PHE 34 - HB3 LEU 21 far 0 97 0 - 8.8-11.3 H PHE 34 - HB2 LEU 21 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (8.00, 1.10, 26.05 ppm; 5.77 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 22 + HG LEU 21 OK 100 100 100 100 3.9-4.1 60=100, 61/2.1=99...(12) H LYS 63 - HG LEU 21 far 0 100 0 - 7.8-8.6 H VAL 30 - HG LEU 21 far 0 71 0 - 7.9-9.0 H PHE 34 - HG LEU 21 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (8.00, -0.19, 21.31 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 22 + QD2 LEU 21 OK 100 100 100 100 4.4-4.6 61=100, 60/2.1=89...(16) H VAL 30 + QD2 LEU 21 OK 52 71 75 99 5.2-6.3 3.9/5108=65, 3.0/5105=52...(13) H PHE 34 - QD2 LEU 21 far 0 97 0 - 6.1-7.0 H LYS 86 - QD2 LEU 21 far 0 93 0 - 7.3-8.5 H LYS 63 - QD2 LEU 21 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (8.00, 0.28, 26.05 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 22 + QD1 LEU 21 OK 100 100 100 100 3.6-4.6 62=97, 60/2.1=89...(19) H VAL 30 + QD1 LEU 21 OK 59 71 85 97 4.9-6.3 3.9/5107=38, ~5105=36...(15) H LYS 63 - QD1 LEU 21 poor 17 100 25 67 5.7-7.2 4880/4911=27...(7) H PHE 34 - QD1 LEU 21 far 0 97 0 - 6.8-8.9 H LYS 86 - QD1 LEU 21 far 0 93 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (8.11, 3.77, 43.68 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 23 + HA2 GLY 22 OK 100 100 100 100 2.2-2.3 64=100, 4077/1.8=71...(11) Violated in 0 structures by 0.00 A. Peak 4077 from cnoeabs.peaks (8.11, 4.11, 43.68 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 23 + HA3 GLY 22 OK 99 100 100 99 2.9-3.1 3.6=83, 64/1.8=79...(11) Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (8.39, 4.11, 56.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HA GLU 23 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.39, 2.00, 30.22 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 24 + HB2 GLU 23 OK 100 100 100 100 3.9-4.2 4.1=100 H ASN 52 - HB3 MET 50 poor 17 36 100 46 6.1-6.4 1099/4.6=44, 230/5664=1 H ASN 14 - HB3 MET 50 far 0 61 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (8.39, 2.06, 30.22 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HB3 GLU 23 OK 100 100 100 100 3.0-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (8.39, 2.34, 35.84 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HG2 GLU 23 OK 100 100 100 100 2.4-5.0 70=100, 71/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (8.39, 2.25, 35.84 ppm; 5.45 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HG3 GLU 23 OK 100 100 100 100 3.7-4.9 71=100, 70/1.8=91...(7) Violated in 0 structures by 0.00 A. Peak 4083 from cnoeabs.peaks (6.84, 4.95, 52.06 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HA ASN 24 OK 100 100 100 100 2.7-3.1 73=100, 1076/2.9=51...(8) Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (6.84, 2.91, 38.34 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HB2 ASN 24 OK 100 100 100 100 4.1-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 4085 from cnoeabs.peaks (6.84, 2.72, 38.34 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 25 + HB3 ASN 24 OK 100 100 100 100 3.9-4.5 4.4=100 HZ PHE 70 - HB3 ASN 13 far 0 81 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (7.30, 4.15, 61.58 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + HA VAL 25 OK 100 100 100 100 2.3-2.4 79=100, 80/1536=35...(9) Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (7.30, 1.99, 32.18 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + HB VAL 25 OK 100 100 100 100 3.8-3.9 80=100, 79/1536=78...(11) Violated in 20 structures by 0.06 A. Peak 4088 from cnoeabs.peaks (7.30, 0.79, 21.07 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H THR 26 + QG1 VAL 25 OK 100 100 100 100 2.9-3.7 4.3=84, 80/2.1=84...(11) Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (7.30, 0.82, 22.47 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H THR 26 + QG2 VAL 25 OK 100 100 100 100 1.8-2.0 80/2.1=69, 79/3.2=66...(14) H THR 26 - QG1 VAL 30 far 0 64 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (9.07, 4.72, 58.37 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HA THR 26 OK 100 100 100 100 2.3-2.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (9.07, 4.68, 72.73 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + HB THR 26 OK 100 100 100 100 2.4-2.8 85=100, 84/1556=79...(13) Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (9.07, 1.26, 21.58 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 27 + QG2 THR 26 OK 100 100 100 100 3.2-3.4 86=100, 85/2.1=90...(8) Violated in 0 structures by 0.00 A. Peak 4093 from cnoeabs.peaks (8.80, 3.51, 65.32 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA ILE 27 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (8.80, 1.87, 37.41 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB ILE 27 OK 100 100 100 100 2.1-2.3 89=100, 4095/2.1=62...(15) H ASN 43 - HB ILE 27 far 0 99 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (8.80, 0.93, 16.99 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + QG2 ILE 27 OK 100 100 100 100 2.8-3.3 89/2.1=81, 4.3=63...(21) H ASN 43 - QG2 ILE 27 far 0 99 0 - 6.0-7.5 H ILE 16 - QG2 ILE 27 far 0 95 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 4096 from cnoeabs.peaks (8.80, 1.66, 28.79 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 28 + HG12 ILE 27 OK 100 100 100 100 4.0-4.2 91=100, 89/2.8=84...(12) H ASN 43 - HD2 LYS 44 far 0 44 0 - 5.9-9.0 H ASN 43 - HD3 LYS 44 far 0 41 0 - 6.1-8.7 H ILE 16 - HG12 ILE 40 far 0 51 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (8.80, 1.16, 28.79 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HG13 ILE 27 OK 100 100 100 100 4.4-4.8 92=100, 91/1.8=95...(13) H ASN 43 - HG13 ILE 27 far 0 99 0 - 9.0-11.4 Violated in 13 structures by 0.02 A. Peak 4098 from cnoeabs.peaks (8.80, 0.95, 12.61 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + QD1 ILE 27 OK 100 100 100 100 4.2-4.6 91/2.1=91, 89/3.2=86...(16) H ASN 43 - QD1 ILE 27 far 0 99 0 - 6.6-8.0 H ILE 16 - QD1 ILE 27 far 0 95 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (8.23, 3.98, 60.18 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HA GLU 28 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (8.23, 2.08, 28.54 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB2 GLU 28 OK 100 100 100 100 2.3-2.6 96=100, 97/1.8=89...(12) Violated in 0 structures by 0.00 A. Peak 4101 from cnoeabs.peaks (8.23, 1.98, 28.54 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H SER 29 + HB3 GLU 28 OK 100 100 100 100 3.6-3.8 97=100, 96/1.8=93...(12) H ASP 12 - HG3 PRO 74 far 0 81 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 4102 from cnoeabs.peaks (8.23, 2.26, 36.84 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HG2 GLU 28 OK 100 100 100 100 3.8-4.4 98=100, 99/1.8=93...(10) Violated in 0 structures by 0.00 A. Peak 4103 from cnoeabs.peaks (8.23, 2.47, 36.84 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HG3 GLU 28 OK 100 100 100 100 3.8-4.6 99=100, 98/1.8=88...(10) Violated in 11 structures by 0.03 A. Peak 4104 from cnoeabs.peaks (7.97, 4.38, 61.01 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 30 + HA SER 29 OK 100 100 100 100 3.5-3.5 3.6=100 H PHE 34 - HA SER 29 far 0 92 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (7.97, 4.01, 62.58 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 30 + HB2 SER 29 OK 100 100 100 100 2.8-4.0 103/1.8=86, 4.6=85...(11) H GLY 22 - HB3 SER 89 far 0 47 0 - 7.0-8.5 H PHE 34 - HB2 SER 29 far 0 92 0 - 7.4-9.0 H VAL 30 - HB3 SER 89 far 0 77 0 - 8.2-10.9 H GLY 22 - HB2 SER 29 far 0 71 0 - 8.5-10.8 H PHE 34 - HB3 SER 89 far 0 65 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 4106 from cnoeabs.peaks (7.97, 4.08, 62.58 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 30 + HB3 SER 29 OK 100 100 100 100 2.6-4.1 103=100, 4105/1.8=74...(10) H PHE 34 - HB3 SER 29 far 0 92 0 - 7.3-8.3 H GLY 22 - HB3 SER 29 far 0 71 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (8.70, 3.75, 66.89 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 31 + HA VAL 30 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 19 - HA VAL 30 far 0 83 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (8.70, 2.19, 31.35 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 31 + HB VAL 30 OK 100 100 100 100 2.3-2.5 106=100, 1082/698=67...(20) H GLN 19 - HB VAL 30 far 0 83 0 - 9.5-10.8 H GLN 19 - HB3 PRO 92 far 0 44 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4109 from cnoeabs.peaks (8.70, 0.85, 24.20 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 31 + QG2 VAL 30 OK 100 100 100 100 3.7-3.9 4.2=93, 106/2.1=92...(23) H GLN 19 - QG2 VAL 30 far 0 83 0 - 6.7-7.7 H GLN 19 - QD2 LEU 62 far 0 38 0 - 9.7-10.8 H ALA 31 - QD2 LEU 62 far 0 53 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (8.70, 0.84, 22.51 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 31 + QG1 VAL 30 OK 100 100 100 100 3.1-3.4 106/2.1=90, 4.2=86...(24) H ALA 31 + QG2 VAL 25 OK 27 64 70 61 5.3-6.0 106/1667=23, 3.6/1666=20...(7) H GLN 19 - QG1 VAL 30 far 0 83 0 - 6.1-7.2 H GLN 19 - QG2 VAL 25 far 0 46 0 - 7.3-8.1 H LYS 41 - QG1 VAL 30 far 0 65 0 - 8.2-8.7 H ILE 40 - QG1 VAL 30 far 0 99 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (8.31, 3.89, 55.52 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA ALA 31 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (8.31, 1.46, 17.52 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + QB ALA 31 OK 100 100 100 100 2.6-3.0 111=100, 109/703=58...(21) Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (7.53, 4.30, 56.98 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 33 + HA ASP 32 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 36 + HA ASP 32 OK 72 73 100 98 4.8-5.3 4.6/1167=50, 4.9/5236=44...(10) QD PHE 83 - HA ASP 81 far 0 51 0 - 6.6-7.2 QD PHE 83 - HA ASP 32 far 0 63 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 4114 from cnoeabs.peaks (7.53, 2.75, 40.87 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 33 + HB2 ASP 32 OK 100 100 100 100 3.6-3.9 4115/1.8=76, 1084/706=74...(9) H GLN 36 - HB2 ASP 32 far 0 73 0 - 6.9-7.5 Violated in 7 structures by 0.02 A. Peak 4115 from cnoeabs.peaks (7.53, 2.62, 40.87 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + HB3 ASP 32 OK 100 100 100 100 2.3-2.9 115=99, 4114/1.8=72...(12) H GLN 36 - HB3 ASP 32 far 0 73 0 - 6.4-7.0 QD PHE 83 - HB3 ASP 32 far 0 63 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (7.99, 4.20, 60.73 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + HA TYR 33 OK 100 100 100 100 3.4-3.5 3.6=100 H VAL 30 - HA TYR 33 far 0 92 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (7.99, 3.09, 39.80 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 34 + HB2 TYR 33 OK 100 100 100 100 4.0-4.2 118=100, 119/1.8=96...(12) H VAL 30 - HB2 TYR 33 far 0 92 0 - 5.7-6.2 Violated in 19 structures by 0.10 A. Peak 4118 from cnoeabs.peaks (7.99, 2.82, 39.80 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 34 + HB3 TYR 33 OK 100 100 100 100 2.7-3.1 119=100, 118/1.8=78...(14) H VAL 30 + HB3 TYR 33 OK 27 92 30 97 5.1-6.0 3.0/4427=56, ~4426=34...(12) H LYS 86 - HB3 TYR 33 far 0 73 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4122 from cnoeabs.peaks (8.35, 4.33, 61.55 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HA PHE 34 OK 100 100 100 100 3.3-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (8.35, 3.41, 39.73 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 35 + HB2 PHE 34 OK 100 100 100 100 4.0-4.2 4.2=100 H ASN 52 - HB2 PHE 34 far 0 83 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (8.35, 2.77, 39.73 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 35 + HB3 PHE 34 OK 100 100 100 100 3.3-3.5 4.2=100 H ASN 52 - HB3 PHE 34 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (7.50, 4.91, 57.98 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HA LYS 35 OK 100 100 100 100 3.5-3.5 3.6=100 H TYR 33 - HA LYS 35 far 0 73 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (7.50, 2.05, 31.03 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + HB2 LYS 35 OK 100 100 100 100 3.6-3.8 4.6=100 H TYR 33 + HB2 LYS 35 OK 69 73 100 95 4.5-5.1 3.6/4439=66, 4.6/5189=48...(6) Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (7.50, 2.16, 31.03 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HB3 LYS 35 OK 100 100 100 100 4.0-4.1 4.6=100 H TYR 33 - HB3 LYS 35 poor 15 73 20 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (7.50, 1.76, 23.83 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + HG2 LYS 35 OK 100 100 100 100 2.0-2.3 137/1.8=91, 134/3.0=86...(14) H TYR 33 + HG2 LYS 35 OK 69 73 100 94 5.0-5.3 3.6/5236=66, 4.6/5190=37...(6) Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (7.50, 1.27, 23.83 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 36 + HG3 LYS 35 OK 100 100 100 100 2.8-3.3 137=100, 134/3.0=83...(13) H TYR 33 - HG3 LYS 35 far 0 73 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 4134 from cnoeabs.peaks (7.50, 1.69, 29.74 ppm; 5.58 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + HD3 LYS 35 OK 100 100 100 100 4.2-5.0 134/1846=98, 137/3.0=96...(12) H TYR 33 + HD3 LYS 35 OK 72 73 100 98 4.6-6.1 3.6/5240=90, 4131/3.0=36...(5) Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (7.81, 4.13, 57.34 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HA GLN 36 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (7.81, 2.11, 29.64 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HB2 GLN 36 OK 100 100 100 100 3.5-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 4139 from cnoeabs.peaks (7.81, 2.01, 29.64 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HB3 GLN 36 OK 100 100 100 100 3.9-4.1 145=100, 144/1.8=92...(10) Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (7.81, 2.42, 33.99 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HG2 GLN 36 OK 100 100 100 100 2.2-2.7 146=100, 1088/738=93...(16) Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (7.81, 2.30, 33.99 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 37 + HG3 GLN 36 OK 100 100 100 100 2.4-2.8 147=100, 1088/739=89...(13) Violated in 0 structures by 0.00 A. Peak 4142 from cnoeabs.peaks (7.34, 4.23, 58.08 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 38 + HA ILE 37 OK 100 100 100 100 3.6-3.6 3.6=100 HZ2 TRP 82 - HA ILE 37 poor 20 100 20 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (7.34, 1.85, 40.08 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 38 + HB ILE 37 OK 100 100 100 100 2.6-2.9 152=100, 153/2.1=83...(16) QD PHE 97 + HB ILE 16 OK 59 62 100 95 4.4-5.2 4764/2.1=67, 4618/3.0=48...(7) HZ2 TRP 82 - HB ILE 37 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (7.34, 0.85, 19.06 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 38 + QG2 ILE 37 OK 100 100 100 100 2.3-2.4 153=100, 152/2.1=63...(18) QD PHE 97 + QG2 ILE 16 OK 52 55 100 94 2.4-3.2 6395/6384=39...(13) HZ2 TRP 82 - QG2 ILE 37 far 0 100 0 - 6.9-7.4 H GLY 38 - QG2 ILE 16 far 0 56 0 - 8.1-8.9 QD PHE 97 - QG2 ILE 37 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4145 from cnoeabs.peaks (7.34, 1.36, 29.44 ppm; 5.33 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 38 + HG12 ILE 37 OK 100 100 100 100 4.6-4.8 154=100, 153/1932=95...(15) HZ2 TRP 82 + HG12 ILE 37 OK 93 100 100 93 5.5-6.6 ~6587=53, 4147/2.1=46...(5) Violated in 0 structures by 0.00 A. Peak 4146 from cnoeabs.peaks (7.34, 1.18, 29.44 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 38 + HG13 ILE 37 OK 100 100 100 100 4.8-5.0 155=100, 1089/747=92...(16) HZ2 TRP 82 - HG13 ILE 37 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 4147 from cnoeabs.peaks (7.34, 0.35, 11.68 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 38 + QD1 ILE 37 OK 100 100 100 100 4.4-4.5 156=93, 3.6/1950=77...(15) HZ2 TRP 82 + QD1 ILE 37 OK 93 100 100 93 4.1-5.0 5.0/4729=43, 2.8/6587=38...(8) QD PHE 97 - QD1 ILE 37 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (8.12, 3.92, 44.58 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 39 + HA2 GLY 38 OK 100 100 100 100 2.7-2.9 158=100, 4149/1.8=73...(11) H ALA 79 - HA2 GLY 38 far 0 100 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (8.12, 4.08, 44.58 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 39 + HA3 GLY 38 OK 99 100 100 99 2.3-2.4 3.6=74, 158/1.8=72...(12) H ALA 79 - HA3 GLY 38 far 0 100 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 4150 from cnoeabs.peaks (8.71, 4.09, 61.40 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + HA ILE 39 OK 100 100 100 100 2.2-2.2 161=100, 4152/3.2=37...(13) Violated in 0 structures by 0.00 A. Peak 4151 from cnoeabs.peaks (8.71, 1.82, 38.41 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + HB ILE 39 OK 100 100 100 100 4.0-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (8.71, 0.89, 17.20 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 40 + QG2 ILE 39 OK 100 100 100 100 2.3-2.5 163=82, 161/3.2=55...(14) H ALA 31 - QG2 ILE 39 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4153 from cnoeabs.peaks (8.71, 1.69, 27.57 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + HG12 ILE 39 OK 100 100 100 100 5.1-5.2 4154/1.8=85, 4152/3.2=85...(8) Violated in 20 structures by 0.49 A. Peak 4154 from cnoeabs.peaks (8.71, 1.28, 27.57 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + HG13 ILE 39 OK 100 100 100 100 4.2-4.3 165=91, 161/1991=83...(9) Violated in 0 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (8.71, 0.91, 12.01 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 40 + QD1 ILE 39 OK 100 100 100 100 4.6-4.8 161/1998=86, 4152/3.0=85...(10) Violated in 20 structures by 0.19 A. Peak 4156 from cnoeabs.peaks (8.68, 3.79, 61.01 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + HA ILE 40 OK 100 100 100 100 2.2-2.3 168=100, 170/3.2=42...(13) H ALA 31 - HA ILE 40 far 0 65 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (8.68, 1.68, 37.87 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + HB ILE 40 OK 100 100 100 100 3.9-4.1 169=88, 170/2.1=83...(9) H ALA 31 - HB ILE 40 far 0 65 0 - 6.5-7.1 Violated in 20 structures by 0.21 A. Peak 4158 from cnoeabs.peaks (8.68, 0.82, 16.23 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + QG2 ILE 40 OK 100 100 100 100 2.0-2.3 170=100, 168/3.2=50...(24) H ALA 31 - QG2 ILE 40 far 0 65 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (8.68, 1.64, 28.46 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 41 + HG12 ILE 40 OK 100 100 100 100 4.7-4.8 4160/1.8=69...(12) H ALA 31 - HG12 ILE 27 far 0 31 0 - 6.6-7.0 H ALA 31 - HG12 ILE 40 far 0 65 0 - 7.2-7.4 Violated in 20 structures by 0.89 A. Peak 4160 from cnoeabs.peaks (8.68, 0.53, 28.46 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 41 + HG13 ILE 40 OK 100 100 100 100 4.0-4.2 172=84, 4159/1.8=81...(9) H ALA 31 - HG13 ILE 40 far 0 65 0 - 6.6-7.0 Violated in 16 structures by 0.05 A. Peak 4162 from cnoeabs.peaks (8.47, 4.06, 57.23 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: * H THR 42 + HA LYS 41 OK 100 100 100 100 2.7-2.8 175=100, 176/3.0=36...(18) H ASP 71 + HA LYS 41 OK 38 81 55 86 3.9-4.9 3.9/7081=21, 3.0/6251=21...(20) H ASP 72 - HA LYS 41 far 0 99 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (8.47, 1.47, 33.42 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: * H THR 42 + HB2 LYS 41 OK 100 100 100 100 1.9-2.0 176=100, 175/3.0=94...(24) H ASP 71 + HB2 LYS 41 OK 60 81 75 100 5.5-6.4 6257/1.8=63, ~6263=56...(24) H ASP 72 - HB2 LYS 41 far 0 99 0 - 7.6-8.4 H THR 15 - HB2 LYS 41 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (8.47, 1.20, 33.42 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * H THR 42 + HB3 LYS 41 OK 100 100 100 100 3.4-3.5 177=100, 176/1.8=98...(21) H ASP 71 + HB3 LYS 41 OK 81 81 100 100 4.0-5.1 3.0/6263=83, 6257=76...(22) H ASP 72 - HB3 LYS 41 far 10 99 10 - 6.1-7.1 H THR 15 - HB3 LYS 41 far 0 90 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (8.47, 1.40, 24.75 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * H THR 42 + HG2 LYS 41 OK 100 100 100 100 2.9-4.0 178=100, 179/1.8=85...(16) H ASP 71 - HG2 LYS 41 poor 20 81 25 98 4.4-6.2 3.0/6262=55, 6257/3.0=36...(17) H ASP 72 - HG2 LYS 41 far 0 99 0 - 5.8-7.6 H THR 15 - HG2 LYS 41 far 0 90 0 - 7.8-9.9 H THR 42 - HG3 LYS 45 far 0 88 0 - 9.3-12.8 Violated in 5 structures by 0.02 A. Peak 4166 from cnoeabs.peaks (8.47, 1.51, 24.75 ppm; 3.70 A): 3 out of 9 assignments used, quality = 1.00: * H THR 42 + HG3 LYS 41 OK 100 100 100 100 3.4-3.7 179=100, 178/1.8=76...(15) H ASP 71 + HG3 LYS 41 OK 80 81 100 99 3.7-4.9 3.0/5481=48, 6257/3.0=35...(20) H ILE 93 + HG13 ILE 93 OK 69 69 100 100 2.3-3.1 1028=84, 1027/1.8=74...(14) H ASP 72 - HG3 LYS 41 far 0 99 0 - 5.3-6.4 H LEU 21 - HG13 ILE 93 far 0 80 0 - 6.4-7.3 H PHE 83 - HG13 ILE 93 far 0 78 0 - 6.7-7.8 H TRP 82 - HG13 ILE 93 far 0 56 0 - 8.8-10.0 H THR 15 - HG3 LYS 41 far 0 90 0 - 9.1-10.0 H THR 42 - HG2 LYS 45 far 0 86 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (8.47, 1.63, 29.58 ppm; 4.97 A): 6 out of 8 assignments used, quality = 1.00: H THR 42 + HD3 LYS 41 OK 100 100 100 100 1.9-5.1 179/3.0=93, 178/3.0=89...(14) * H THR 42 + HD2 LYS 41 OK 100 100 100 100 3.3-5.6 179/3.0=93, 178/3.0=89...(13) H ASP 71 + HD2 LYS 41 OK 69 81 85 100 3.7-6.8 6257/3.8=52, ~6262=45...(25) H ASP 71 + HD3 LYS 41 OK 64 81 80 100 3.3-6.9 6257/3.8=52, ~6262=45...(28) H ASP 72 + HD3 LYS 41 OK 57 99 75 77 4.6-8.5 3.6/6260=39, 334/6271=20...(11) H ASP 72 + HD2 LYS 41 OK 54 99 75 73 4.5-7.9 3.6/6260=39, 333/6267=22...(8) H THR 15 - HD3 LYS 41 far 0 90 0 - 6.7-10.9 H THR 15 - HD2 LYS 41 far 0 90 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (8.47, 1.63, 29.58 ppm; 4.97 A): 6 out of 8 assignments used, quality = 1.00: * H THR 42 + HD3 LYS 41 OK 100 100 100 100 1.9-5.1 179/3.0=93, 178/3.0=89...(14) H THR 42 + HD2 LYS 41 OK 100 100 100 100 3.3-5.6 179/3.0=93, 178/3.0=89...(13) H ASP 71 + HD2 LYS 41 OK 69 81 85 100 3.7-6.8 6257/3.8=52, ~6262=45...(25) H ASP 71 + HD3 LYS 41 OK 64 81 80 100 3.3-6.9 6257/3.8=52, ~6262=45...(28) H ASP 72 + HD3 LYS 41 OK 57 99 75 77 4.6-8.5 3.6/6260=39, 334/6271=20...(11) H ASP 72 + HD2 LYS 41 OK 54 99 75 73 4.5-7.9 3.6/6260=39, 333/6267=22...(8) H THR 15 - HD3 LYS 41 far 0 90 0 - 6.7-10.9 H THR 15 - HD2 LYS 41 far 0 90 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 4170 from cnoeabs.peaks (8.47, 3.09, 41.56 ppm; 5.30 A): 3 out of 4 assignments used, quality = 1.00: * H THR 42 + HE3 LYS 41 OK 100 100 100 100 3.5-5.6 7049/1.8=90, 179/2131=90...(10) H ASP 71 + HE3 LYS 41 OK 80 81 100 100 5.2-6.7 3.0/5487=88, ~5488=65...(13) H ASP 72 + HE3 LYS 41 OK 25 99 30 84 6.6-7.5 3.6/5487=81, 4167/3.0=10 H THR 15 - HE3 LYS 41 lone 0 90 30 2 6.2-11.6 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (8.81, 4.38, 60.77 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 43 + HA THR 42 OK 100 100 100 100 2.3-2.3 3.6=100 H GLU 28 + HA SER 29 OK 85 89 100 95 5.4-5.5 94/2.9=77, 1142/3.6=52...(6) H GLU 28 - HA THR 42 far 0 99 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4172 from cnoeabs.peaks (8.81, 3.73, 70.24 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 43 + HB THR 42 OK 100 100 100 100 4.0-4.2 186=100, 187/2.1=80...(7) Violated in 20 structures by 0.35 A. Peak 4173 from cnoeabs.peaks (8.81, 0.88, 21.14 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 43 + QG2 THR 42 OK 100 100 100 100 2.0-2.3 187=100, 185/2145=63...(10) H GLU 28 - QG2 THR 42 far 0 99 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (8.31, 3.99, 57.96 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 45 + HA LYS 44 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4175 from cnoeabs.peaks (8.31, 1.86, 32.01 ppm; 5.03 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 45 + HB2 LYS 44 OK 100 100 100 100 2.6-4.2 4.6=100 H LYS 45 + HB3 LYS 44 OK 100 100 100 100 2.6-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 4176 from cnoeabs.peaks (8.31, 1.86, 32.01 ppm; 5.03 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 45 + HB3 LYS 44 OK 100 100 100 100 2.6-4.4 4.6=100 H LYS 45 + HB2 LYS 44 OK 100 100 100 100 2.6-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 4179 from cnoeabs.peaks (8.31, 1.68, 28.46 ppm; 6.20 A): 5 out of 8 assignments used, quality = 1.00: * H LYS 45 + HD2 LYS 44 OK 100 100 100 100 1.9-6.4 192/3.0=96, 3.6/2171=48...(9) H LYS 45 + HD3 LYS 44 OK 100 100 100 100 2.5-6.6 192/3.0=96, 3.6/2171=48...(9) H LYS 45 + HD3 LYS 45 OK 72 72 100 100 3.4-5.9 790/2.9=99, 791/2.9=96...(21) H LYS 45 + HD2 LYS 45 OK 66 66 100 100 2.4-5.5 790/2.9=99, 791/2.9=96...(21) H GLY 64 + HD3 LYS 63 OK 58 58 100 100 5.2-6.6 3.6/2893=90, 4.7/2903=87...(10) H GLY 64 - HD3 LYS 61 lone 4 68 45 12 6.6-9.9 5990/5866=7, 5990/5957=3 H GLY 64 - HD2 LYS 61 lone 1 68 30 3 6.4-11.0 H ASP 32 - HG12 ILE 27 far 0 46 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (8.31, 1.68, 28.46 ppm; 6.20 A): 5 out of 8 assignments used, quality = 1.00: H LYS 45 + HD2 LYS 44 OK 100 100 100 100 1.9-6.4 192/3.0=96, 3.6/2172=48...(9) * H LYS 45 + HD3 LYS 44 OK 100 100 100 100 2.5-6.6 192/3.0=96, 3.6/2172=48...(9) H LYS 45 + HD3 LYS 45 OK 75 75 100 100 3.4-5.9 790/2.9=99, 791/2.9=96...(21) H LYS 45 + HD2 LYS 45 OK 69 69 100 100 2.4-5.5 790/2.9=99, 791/2.9=96...(21) H GLY 64 + HD3 LYS 63 OK 58 58 100 100 5.2-6.6 3.6/2893=90, 4.7/2903=87...(10) H GLY 64 - HD3 LYS 61 lone 4 68 45 12 6.6-9.9 5990/5866=7, 5990/5957=3 H GLY 64 - HD2 LYS 61 lone 1 68 30 3 6.4-11.0 H ASP 32 - HG12 ILE 27 far 0 43 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (8.31, 3.02, 41.80 ppm; 4.60 A): 5 out of 8 assignments used, quality = 0.95: H LYS 45 + HE2 LYS 45 OK 56 63 90 99 3.4-6.3 790/3.5=67, 791/3.5=61...(17) H LYS 45 + HE3 LYS 45 OK 50 63 80 99 3.9-6.4 790/3.5=67, 791/3.5=61...(17) H ASP 32 + HE2 LYS 35 OK 46 94 50 98 4.9-6.7 5115/3.9=54, 3.0/5134=39...(10) * H LYS 45 + HE2 LYS 44 OK 36 100 40 91 4.4-7.7 192/3.9=57, 4.9/2232=28...(7) H LYS 45 + HE3 LYS 44 OK 32 100 35 91 3.5-7.8 192/3.9=57, 4.9/2232=28...(7) H ASP 32 - HE3 LYS 35 far 14 94 15 - 5.4-7.3 H GLY 64 - HE2 LYS 61 far 0 67 0 - 6.4-11.5 H GLY 64 - HE3 LYS 61 far 0 69 0 - 6.9-11.6 Violated in 1 structures by 0.01 A. Peak 4182 from cnoeabs.peaks (8.31, 3.02, 41.80 ppm; 4.60 A): 5 out of 8 assignments used, quality = 0.94: H LYS 45 + HE2 LYS 45 OK 53 59 90 99 3.4-6.3 790/3.5=67, 791/3.5=61...(17) H LYS 45 + HE3 LYS 45 OK 47 59 80 99 3.9-6.4 790/3.5=67, 791/3.5=61...(17) H ASP 32 + HE2 LYS 35 OK 46 95 50 98 4.9-6.7 5115/3.9=54, 3.0/5134=40...(10) H LYS 45 + HE2 LYS 44 OK 36 100 40 91 4.4-7.7 192/3.9=57, 4.9/2241=28...(7) * H LYS 45 + HE3 LYS 44 OK 32 100 35 91 3.5-7.8 192/3.9=57, 4.9/2241=28...(7) H ASP 32 - HE3 LYS 35 far 14 95 15 - 5.4-7.3 H GLY 64 - HE2 LYS 61 far 0 69 0 - 6.4-11.5 H GLY 64 - HE3 LYS 61 far 0 67 0 - 6.9-11.6 Violated in 1 structures by 0.01 A. Peak 4183 from cnoeabs.peaks (7.42, 4.24, 57.98 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * H THR 46 + HA LYS 45 OK 100 100 100 100 3.4-3.5 3.6=100 QD PHE 34 - HA ILE 37 far 0 75 0 - 6.4-7.9 H ALA 76 - HA ILE 37 far 0 55 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4184 from cnoeabs.peaks (7.42, 1.95, 32.57 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H THR 46 + HB2 LYS 45 OK 98 100 100 98 2.7-4.3 4.0=72, 1095/4.0=42...(8) H THR 46 + HB3 LYS 45 OK 98 100 100 98 2.8-3.9 4.0=72, 1095/4.0=42...(8) Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (7.42, 1.95, 32.57 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: H THR 46 + HB2 LYS 45 OK 98 100 100 98 2.7-4.3 4.0=72, 1095/4.0=42...(8) * H THR 46 + HB3 LYS 45 OK 98 100 100 98 2.8-3.9 4.0=72, 1095/4.0=42...(8) Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (7.42, 1.51, 25.03 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 46 + HG2 LYS 45 OK 100 100 100 100 3.5-5.2 201=100, 202/1.8=82...(6) H ALA 76 - HG3 LYS 41 far 0 63 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4192 from cnoeabs.peaks (8.64, 4.47, 60.67 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA THR 46 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (8.64, 4.39, 70.74 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HB THR 46 OK 100 100 100 100 3.1-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 4194 from cnoeabs.peaks (8.64, 1.13, 20.93 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + QG2 THR 46 OK 100 100 100 100 1.9-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 4195 from cnoeabs.peaks (7.66, 3.67, 45.62 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HA2 GLY 47 OK 100 100 100 100 3.3-3.4 3.6=100 HD21 ASN 43 - HA2 GLY 47 far 0 99 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (7.66, 4.18, 45.62 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 48 + HA3 GLY 47 OK 100 100 100 100 3.1-3.3 3.6=100 HD21 ASN 43 - HA3 GLY 47 far 0 99 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (8.88, 3.67, 50.24 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HD3 PRO 49 OK 100 100 100 100 5.5-5.6 220=100, 214/3.6=96...(10) Violated in 20 structures by 0.19 A. Peak 4199 from cnoeabs.peaks (8.88, 4.59, 62.40 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HA PRO 49 OK 100 100 100 100 2.2-2.5 214=100, 5509/5502=37...(16) Violated in 0 structures by 0.00 A. Peak 4200 from cnoeabs.peaks (8.88, 2.22, 32.31 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HB2 PRO 49 OK 100 100 100 100 3.3-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4201 from cnoeabs.peaks (8.88, 1.56, 32.31 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HB3 PRO 49 OK 100 100 100 100 2.3-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4202 from cnoeabs.peaks (8.88, 2.00, 27.25 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HG2 PRO 49 OK 100 100 100 100 4.2-4.7 214/3.8=85, 5657/5643=77...(12) Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (8.88, 1.94, 27.25 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H MET 50 + HG3 PRO 49 OK 100 100 100 100 4.9-5.4 214/3.8=91, 4202/1.8=88...(10) Violated in 5 structures by 0.03 A. Peak 4204 from cnoeabs.peaks (7.71, 4.43, 55.09 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HA MET 50 OK 100 100 100 100 2.2-2.2 222=100, 221/3.0=26...(11) Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (7.71, 1.65, 30.35 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HB2 MET 50 OK 100 100 100 100 4.4-4.6 223=100, 222/3.0=93...(7) Violated in 19 structures by 0.04 A. Peak 4206 from cnoeabs.peaks (7.71, 2.03, 30.35 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HB3 MET 50 OK 100 100 100 100 3.8-3.9 222/3.0=88, 223/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 4207 from cnoeabs.peaks (7.71, 2.27, 32.38 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HG2 MET 50 OK 100 100 100 100 4.7-5.1 225=100, 222/2466=87...(7) Violated in 20 structures by 0.49 A. Peak 4208 from cnoeabs.peaks (7.71, 2.38, 32.38 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 51 + HG3 MET 50 OK 100 100 100 100 4.4-5.2 226=100, 222/2473=88...(8) Violated in 9 structures by 0.05 A. Peak 4210 from cnoeabs.peaks (8.37, 4.80, 58.94 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + HA ILE 51 OK 100 100 100 100 2.2-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 4211 from cnoeabs.peaks (8.37, 1.46, 42.12 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 52 + HB ILE 51 OK 100 100 100 100 3.7-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (8.37, 0.72, 16.24 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 52 + QG2 ILE 51 OK 100 100 100 100 1.8-2.1 231=100, 229/3.2=64...(20) H LYS 35 - QG2 ILE 51 far 0 83 0 - 8.4-9.0 H ASN 24 - QG2 ILE 51 far 0 71 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4213 from cnoeabs.peaks (8.37, 1.02, 27.65 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 52 + HG12 ILE 51 OK 100 100 100 100 4.0-4.4 232=100, 231/2504=95...(11) H LYS 35 - HG12 ILE 51 far 0 83 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (8.37, 1.43, 27.65 ppm; 5.57 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 52 + HG13 ILE 51 OK 100 100 100 100 4.0-4.9 232/1.8=100, 231/3.2=98...(12) H LYS 35 - HG13 ILE 51 far 0 83 0 - 8.6-9.4 H LYS 94 - HD3 LYS 86 far 0 85 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4216 from cnoeabs.peaks (8.58, 4.93, 51.21 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 53 + HA ASN 52 OK 100 100 100 100 2.1-2.2 236=100, 833/5769=27...(11) Violated in 0 structures by 0.00 A. Peak 4217 from cnoeabs.peaks (8.58, 2.59, 40.23 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 53 + HB2 ASN 52 OK 98 100 100 98 4.1-4.5 236/3.0=77, 4.3=64...(8) H LEU 53 + HB3 ASN 52 OK 98 100 100 98 3.5-3.7 236/3.0=77, 4.3=64...(8) Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (8.58, 2.60, 40.23 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 53 + HB3 ASN 52 OK 98 100 100 98 3.5-3.7 236/3.0=77, 4.3=64...(8) H LEU 53 + HB2 ASN 52 OK 98 100 100 98 4.1-4.5 236/3.0=77, 4.3=64...(8) Violated in 0 structures by 0.00 A. Peak 4219 from cnoeabs.peaks (7.64, 4.70, 52.77 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HA LEU 53 OK 100 100 100 100 2.1-2.1 242=100, 4223/2551=39...(8) Violated in 0 structures by 0.00 A. Peak 4220 from cnoeabs.peaks (7.64, 1.72, 42.05 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HB2 LEU 53 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 4221 from cnoeabs.peaks (7.64, 1.39, 42.05 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 54 + HB3 LEU 53 OK 100 100 100 100 3.4-3.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 4223 from cnoeabs.peaks (7.64, 0.61, 23.44 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 54 + QD2 LEU 53 OK 100 100 100 100 3.1-3.6 246=89, 242/2551=72...(11) HD22 ASN 24 - QD2 LEU 53 far 0 96 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (7.64, 0.77, 25.50 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 54 + QD1 LEU 53 OK 100 100 100 100 4.9-5.3 4223/2.1=95, 242/4.0=84...(6) HD22 ASN 24 - QD1 LEU 53 far 0 96 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 4225 from cnoeabs.peaks (8.94, 4.80, 60.40 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 56 + HA THR 55 OK 100 100 100 100 2.2-2.4 3.6=100 H ALA 66 - HA THR 55 far 0 78 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4226 from cnoeabs.peaks (8.94, 3.83, 71.24 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 56 + HB THR 55 OK 100 100 100 100 3.2-3.4 249=100, 250/2.1=70...(6) Violated in 0 structures by 0.00 A. Peak 4227 from cnoeabs.peaks (8.94, 1.03, 21.69 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 56 + QG2 THR 55 OK 100 100 100 100 1.9-3.0 250=100, 249/2.1=74...(14) H ALA 66 - QG2 THR 55 far 0 78 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4228 from cnoeabs.peaks (8.56, 4.02, 58.19 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 58 + HA ARG 57 OK 100 100 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (8.56, 1.89, 29.89 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 58 + HB3 ARG 57 OK 99 100 100 99 2.4-4.4 4.4=82, 252/1.8=45...(12) * H GLU 58 + HB2 ARG 57 OK 99 100 100 99 3.7-4.4 4.4=82, 253/1.8=45...(11) Violated in 0 structures by 0.00 A. Peak 4230 from cnoeabs.peaks (8.56, 1.89, 29.89 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 58 + HB3 ARG 57 OK 99 100 100 99 2.4-4.4 4.4=82, 252/1.8=45...(12) H GLU 58 + HB2 ARG 57 OK 99 100 100 99 3.7-4.4 4.4=82, 253/1.8=45...(11) Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (8.56, 1.68, 26.69 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 58 + HG2 ARG 57 OK 100 100 100 100 2.5-4.9 4.9=98, 255/1.8=48...(12) H GLU 58 + HG3 ARG 57 OK 100 100 100 100 2.1-4.8 4.9=98, 254/1.8=48...(13) Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (8.56, 1.68, 26.69 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 58 + HG3 ARG 57 OK 100 100 100 100 2.1-4.8 4.9=98, 254/1.8=48...(13) H GLU 58 + HG2 ARG 57 OK 100 100 100 100 2.5-4.9 4.9=98, 255/1.8=48...(12) Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (8.06, 4.26, 58.00 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HA GLU 58 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (8.06, 2.13, 30.13 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HB2 GLU 58 OK 100 100 100 100 2.1-3.7 4.6=71, 859/5901=69...(7) Violated in 0 structures by 0.00 A. Peak 4237 from cnoeabs.peaks (8.06, 2.16, 30.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HB3 GLU 58 OK 100 100 100 100 3.5-4.2 4.6=73, 859/5900=69...(7) Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (8.06, 2.24, 36.21 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H THR 59 + HG2 GLU 58 OK 100 100 100 100 2.0-4.1 262=100, 1102/854=82...(7) Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.06, 2.31, 36.21 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H THR 59 + HG3 GLU 58 OK 100 100 100 100 2.1-4.7 263=100, 262/1.8=89...(7) H THR 59 - HG2 GLU 23 far 0 45 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 4240 from cnoeabs.peaks (8.43, 4.43, 61.33 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + HA THR 59 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (8.43, 4.32, 70.98 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + HB THR 59 OK 100 100 100 100 3.7-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 4242 from cnoeabs.peaks (8.43, 1.22, 20.87 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 60 + QG2 THR 59 OK 100 100 100 100 2.2-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (7.76, 3.77, 45.70 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HA2 GLY 60 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4244 from cnoeabs.peaks (7.76, 4.18, 45.70 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HA3 GLY 60 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (8.77, 4.35, 55.60 ppm; 2.81 A): 2 out of 2 assignments used, quality = 0.97: * H LEU 62 + HA LYS 61 OK 93 100 100 93 2.2-2.6 272=49, 4246/3.0=32...(14) H LEU 62 + HA LEU 62 OK 63 64 100 99 2.8-2.9 3.0=87, 875/3.0=41...(12) Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (8.77, 1.84, 33.46 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 62 + HB2 LYS 61 OK 99 100 100 99 2.1-4.1 4247/1.8=62, 4.4=59...(12) Violated in 2 structures by 0.03 A. Peak 4247 from cnoeabs.peaks (8.77, 1.66, 33.46 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HB3 LYS 61 OK 100 100 100 100 2.3-4.3 4246/1.8=87, 4.4=83...(12) Violated in 10 structures by 0.03 A. Peak 4248 from cnoeabs.peaks (8.77, 1.42, 24.91 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HG3 LYS 61 OK 99 100 100 99 2.4-5.0 4246/3.0=65, 4247/3.0=58...(12) * H LEU 62 + HG2 LYS 61 OK 99 100 100 99 3.3-5.1 4246/3.0=65, 4247/3.0=58...(12) H LEU 62 - HG3 LYS 63 far 0 85 0 - 5.7-7.7 H LEU 62 - HG2 LYS 63 far 0 85 0 - 5.7-7.7 Violated in 1 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (8.77, 1.42, 24.91 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 62 + HG3 LYS 61 OK 99 100 100 99 2.4-5.0 4246/3.0=65, 4247/3.0=58...(12) H LEU 62 + HG2 LYS 61 OK 99 100 100 99 3.3-5.1 4246/3.0=65, 4247/3.0=58...(12) H LEU 62 - HG3 LYS 63 far 0 87 0 - 5.7-7.7 H LEU 62 - HG2 LYS 63 far 0 87 0 - 5.7-7.7 Violated in 1 structures by 0.00 A. Peak 4250 from cnoeabs.peaks (8.77, 1.68, 28.77 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + HD3 LYS 61 OK 99 100 100 99 3.1-5.3 4246/3.9=62, 4247/3.9=56...(10) * H LEU 62 + HD2 LYS 61 OK 94 100 95 99 3.7-5.9 4246/3.9=62, 4247/3.9=56...(8) H LEU 62 - HD3 LYS 63 far 10 100 10 - 5.1-8.7 Violated in 6 structures by 0.09 A. Peak 4251 from cnoeabs.peaks (8.77, 1.68, 28.77 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + HD3 LYS 61 OK 99 100 100 99 3.1-5.3 4246/3.9=62, 4247/3.9=56...(10) H LEU 62 + HD2 LYS 61 OK 94 100 95 99 3.7-5.9 4246/3.9=62, 4247/3.9=56...(8) H LEU 62 - HD3 LYS 63 far 10 100 10 - 5.1-8.7 Violated in 6 structures by 0.09 A. Peak 4254 from cnoeabs.peaks (8.00, 4.36, 56.01 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 63 + HA LEU 62 OK 100 100 100 100 2.3-2.5 282=100, 286/2873=42...(18) H LYS 63 - HA LYS 61 far 0 64 0 - 6.2-6.5 H GLY 22 - HA LEU 62 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (8.00, 1.89, 41.38 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HB2 LEU 62 OK 100 100 100 100 3.7-4.2 4.4=100 H GLY 22 - HB2 LEU 62 far 0 100 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 4256 from cnoeabs.peaks (8.00, 1.53, 41.38 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 63 + HB3 LEU 62 OK 100 100 100 100 2.3-2.9 4.4=88, 282/3.0=84...(14) H GLY 22 + HB3 LEU 62 OK 57 100 75 76 5.1-6.0 4847/5965=41...(7) Violated in 0 structures by 0.00 A. Peak 4257 from cnoeabs.peaks (8.00, 1.81, 27.33 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 63 + HG LEU 62 OK 100 100 100 100 4.6-4.7 286/2.1=98, 287/2.1=93...(13) H GLY 22 - HG LEU 62 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 4258 from cnoeabs.peaks (8.00, 0.84, 23.71 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 63 + QD2 LEU 62 OK 100 100 100 100 2.6-2.8 286=70, 282/2873=56...(17) H VAL 30 + QG2 VAL 30 OK 30 31 100 96 2.1-2.3 3.9=52, 698/2.1=45...(26) H GLY 22 - QD2 LEU 62 far 0 100 0 - 5.6-6.9 H GLY 22 - QG2 VAL 30 far 0 53 0 - 5.7-6.3 H PHE 34 - QG2 VAL 30 far 0 49 0 - 5.7-6.2 H LYS 63 - QG2 VAL 30 far 0 53 0 - 8.1-8.7 H VAL 30 - QD2 LEU 62 far 0 71 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (8.00, 1.00, 26.12 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 63 + QD1 LEU 62 OK 100 100 100 100 4.2-4.4 287=100, 286/2.1=95...(13) H GLY 22 + QD1 LEU 62 OK 86 100 100 86 4.6-5.7 7153/4898=43...(8) H VAL 30 - QD1 LEU 62 far 0 71 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 4260 from cnoeabs.peaks (8.33, 4.27, 56.09 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 64 + HA LYS 63 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (8.33, 1.88, 33.95 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 64 + HB2 LYS 63 OK 99 100 100 99 3.2-4.5 4.7=99 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (8.33, 1.53, 33.95 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 64 + HB3 LYS 63 OK 100 100 100 100 3.3-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (8.33, 1.43, 25.09 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: H GLY 64 + HG3 LYS 63 OK 100 100 100 100 4.3-5.6 289/4.2=69, 4261/2.9=68...(14) * H GLY 64 + HG2 LYS 63 OK 100 100 100 100 4.3-5.6 289/4.2=69, 4261/2.9=68...(12) H GLY 64 - HG3 LYS 61 poor 17 87 20 - 5.3-9.8 H GLY 64 - HG2 LYS 61 far 4 85 5 - 6.0-9.4 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (8.33, 1.43, 25.09 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 64 + HG3 LYS 63 OK 100 100 100 100 4.3-5.6 289/4.2=69, 4261/2.9=68...(14) H GLY 64 + HG2 LYS 63 OK 100 100 100 100 4.3-5.6 289/4.2=69, 4261/2.9=68...(12) H GLY 64 - HG3 LYS 61 poor 17 87 20 - 5.3-9.8 H GLY 64 - HG2 LYS 61 far 4 85 5 - 6.0-9.4 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (7.15, 3.74, 46.08 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 65 + HA2 GLY 64 OK 100 100 100 100 3.0-3.4 3.6=100 QD TYR 54 - HA2 GLY 64 far 0 63 0 - 7.2-7.9 QD TYR 54 - HA2 GLY 60 far 0 22 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (7.15, 4.24, 46.08 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 65 + HA3 GLY 64 OK 100 100 100 100 3.2-3.5 3.6=100 QD TYR 54 - HA3 GLY 64 far 0 63 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (8.92, 5.51, 52.75 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 66 + HA GLU 65 OK 100 100 100 100 2.3-2.5 302=100, 7141/6005=32...(19) H VAL 18 - HA GLU 65 far 0 90 0 - 4.8-5.6 H SER 96 - HA GLU 65 far 0 99 0 - 8.6-9.6 H ASP 56 - HA GLU 65 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4272 from cnoeabs.peaks (8.92, 1.98, 33.99 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 66 + HB2 GLU 65 OK 100 100 100 100 2.5-4.1 4.4=100 H VAL 18 + HB2 GLU 65 OK 29 90 45 71 4.5-7.2 4273/1.8=29, 39/4791=22...(8) H ASP 56 - HB2 GLU 65 far 0 78 0 - 7.5-10.6 H SER 96 - HB2 GLU 65 far 0 99 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 4273 from cnoeabs.peaks (8.92, 1.82, 33.99 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 66 + HB3 GLU 65 OK 100 100 100 100 2.4-3.1 4.4=100 H VAL 18 + HB3 GLU 65 OK 60 90 100 66 4.1-5.8 3.6/4663=24, 4272/1.8=17...(8) H SER 96 - HB3 GLU 65 far 0 99 0 - 8.1-9.8 H ASP 56 - HB3 GLU 65 far 0 78 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (8.92, 2.19, 36.27 ppm; 5.26 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 66 + HG2 GLU 65 OK 100 100 100 100 3.7-4.8 5.0=100 H VAL 18 + HG2 GLU 65 OK 35 90 60 64 5.8-8.0 4273/3.0=30, 4272/3.0=18...(6) H ASP 56 - HG2 GLU 65 far 4 78 5 - 6.6-10.6 H SER 96 - HG2 GLU 65 far 0 99 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (8.92, 2.14, 36.27 ppm; 5.19 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 66 + HG3 GLU 65 OK 100 100 100 100 3.4-5.2 5.0=100 H VAL 18 - HG3 GLU 65 poor 17 90 30 64 5.1-8.2 4273/3.0=30, 4274/1.8=20...(5) H ASP 56 - HG3 GLU 65 far 0 78 0 - 7.0-10.9 H SER 96 - HG3 GLU 65 far 0 99 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 4276 from cnoeabs.peaks (8.43, 5.59, 50.67 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * H THR 67 + HA ALA 66 OK 100 100 100 100 2.3-2.5 308=100, 309/2.1=59...(18) Violated in 0 structures by 0.00 A. Peak 4277 from cnoeabs.peaks (8.43, 0.96, 23.80 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * H THR 67 + QB ALA 66 OK 100 100 100 100 2.2-2.8 309=100, 308/2.1=71...(20) H THR 67 - QG1 VAL 95 far 0 62 0 - 7.5-8.1 H ILE 93 - QG1 VAL 95 far 0 30 0 - 7.7-8.1 H THR 15 - QG1 VAL 95 far 0 32 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (8.09, 5.75, 59.23 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + HA THR 67 OK 100 100 100 100 2.1-2.7 311=100, 312/3.0=41...(18) Violated in 0 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (8.09, 4.10, 70.88 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 68 + HB THR 67 OK 100 100 100 100 2.1-3.4 312=100, 313/2.1=66...(12) Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (8.09, 1.45, 22.14 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 68 + QG2 THR 67 OK 100 100 100 100 3.7-3.9 313=100, 312/2.1=76...(16) H ASN 13 - QG2 THR 67 far 0 99 0 - 10.0-11.5 Violated in 20 structures by 0.06 A. Peak 4281 from cnoeabs.peaks (7.68, 4.25, 61.01 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + HA VAL 68 OK 100 100 100 100 2.1-2.3 315=100, 318/3.2=38...(15) Violated in 0 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (7.68, 1.35, 34.59 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + HB VAL 68 OK 100 100 100 100 3.6-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (7.68, 0.29, 19.51 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H SER 69 + QG2 VAL 68 OK 100 100 100 100 3.9-4.1 317=100, 318/2.1=90...(18) Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (7.68, 0.01, 20.65 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H SER 69 + QG1 VAL 68 OK 100 100 100 100 1.9-3.0 318=100, 315/3.2=60...(19) H GLN 48 - QG1 VAL 68 far 0 78 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4285 from cnoeabs.peaks (8.96, 5.24, 57.27 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 70 + HA SER 69 OK 100 100 100 100 2.1-2.2 320=100, 6218/6204=40...(14) H VAL 18 - HA SER 69 far 0 68 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4286 from cnoeabs.peaks (8.96, 3.70, 64.22 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 70 + HB2 SER 69 OK 100 100 100 100 3.8-4.3 4.5=100 H VAL 18 - HB2 SER 69 far 0 68 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (8.96, 3.63, 64.22 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 70 + HB3 SER 69 OK 100 100 100 100 4.1-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (8.45, 4.82, 58.05 ppm; 6.20 A): 4 out of 4 assignments used, quality = 1.00: * H ASP 71 + HA PHE 70 OK 100 100 100 100 2.2-2.3 3.6=100 H THR 15 + HA PHE 70 OK 82 100 85 97 7.2-8.0 ~6218=72, ~4541=68...(5) H THR 42 + HA PHE 70 OK 80 81 100 99 6.6-7.6 4.6/5469=86, 4.6/5477=74...(5) H ASP 72 + HA PHE 70 OK 65 65 100 100 3.9-4.3 4.6/324=94, 4.5/6248=81...(9) Violated in 0 structures by 0.00 A. Peak 4289 from cnoeabs.peaks (8.45, 3.44, 41.65 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 71 + HB2 PHE 70 OK 100 100 100 100 2.6-3.0 4.3=100 H ASP 72 + HB2 PHE 70 OK 64 65 100 98 2.5-2.9 4.6/325=51, 6280/3.0=40...(14) H THR 15 - HB2 PHE 70 far 0 100 0 - 6.9-8.4 H THR 42 - HB2 PHE 70 far 0 81 0 - 8.8-9.6 H ALA 98 - HB2 PHE 70 far 0 73 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (8.45, 2.78, 41.65 ppm; 4.39 A): 4 out of 7 assignments used, quality = 1.00: * H ASP 71 + HB3 PHE 70 OK 100 100 100 100 3.8-4.1 4.3=100 H THR 15 + HB3 PHE 70 OK 63 100 80 79 5.3-6.8 4.6/4527=37, ~4544=27...(7) H ASP 72 + HB3 PHE 70 OK 60 65 100 91 3.1-4.2 4.6/326=49, 6280/3.0=41...(9) H PHE 83 + HB3 ASP 84 OK 53 60 100 89 4.0-4.3 4.7/986=58, 6601=28...(8) H ALA 98 - HB3 PHE 70 far 0 73 0 - 8.0-9.5 H ILE 93 - HB3 ASP 84 far 0 98 0 - 8.4-9.2 H THR 42 - HB3 PHE 70 far 0 81 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4293 from cnoeabs.peaks (8.45, 7.05, 131.38 ppm; 6.20 A): 4 out of 7 assignments used, quality = 1.00: * H ASP 71 + QD PHE 70 OK 100 100 100 100 3.5-4.2 4.4=100 H THR 15 + QD PHE 70 OK 98 99 100 98 5.2-6.0 3.0/4544=75, 4.6/4614=63...(7) H ASP 72 + QD PHE 70 OK 65 65 100 100 4.0-4.7 4.6/330=83, 6300=57...(13) H ALA 98 + QD PHE 70 OK 50 73 85 81 7.0-8.1 7017/4625=40...(5) H THR 42 - QD PHE 70 far 0 80 0 - 8.6-9.4 H THR 67 - QD PHE 70 far 0 75 0 - 8.8-9.9 H PHE 83 - QD PHE 70 far 0 62 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 4294 from cnoeabs.peaks (8.48, 4.41, 57.16 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.99: * H ASP 72 + HA ASP 71 OK 97 100 100 97 3.5-3.5 3.6=83, 333/3.0=48...(11) H ASP 71 + HA ASP 71 OK 65 65 100 100 2.8-2.9 3.0=100 H THR 42 - HA ASP 71 far 0 99 0 - 5.5-6.3 H THR 15 - HA ASP 71 far 0 78 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 4295 from cnoeabs.peaks (8.48, 2.59, 41.97 ppm; 3.22 A): 2 out of 3 assignments used, quality = 0.99: * H ASP 72 + HB2 ASP 71 OK 98 100 100 98 2.6-2.9 333=74, 334/1.8=55...(13) H ASP 71 + HB2 ASP 71 OK 62 65 100 95 2.5-2.7 925=56, 926/1.8=45...(14) H THR 42 - HB2 ASP 71 far 0 99 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (8.48, 2.38, 41.97 ppm; 3.06 A): 2 out of 3 assignments used, quality = 0.99: * H ASP 72 + HB3 ASP 71 OK 96 100 100 96 3.8-4.0 334=55, 333/1.8=54...(13) H ASP 71 + HB3 ASP 71 OK 62 65 100 95 2.4-2.6 926=59, 925/1.8=37...(16) H THR 42 - HB3 ASP 71 far 0 99 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 4297 from cnoeabs.peaks (8.06, 3.69, 50.29 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HD2 PRO 74 OK 100 100 100 100 3.8-3.9 340=100, 341/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (8.06, 3.47, 50.29 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HD3 PRO 74 OK 100 100 100 100 2.6-2.7 341=100, 340/1.8=79...(14) Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (8.06, 4.40, 65.89 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HA PRO 74 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4300 from cnoeabs.peaks (8.06, 1.84, 30.96 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HB2 PRO 74 OK 100 100 100 100 3.0-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (8.06, 2.38, 30.96 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HB3 PRO 74 OK 100 100 100 100 4.0-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (8.06, 2.10, 28.21 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HG2 PRO 74 OK 100 100 100 100 2.0-3.9 338=100, 341/2.3=94...(12) Violated in 0 structures by 0.00 A. Peak 4303 from cnoeabs.peaks (8.06, 1.98, 28.21 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H SER 75 + HG3 PRO 74 OK 100 100 100 100 2.2-4.0 341/2.3=98, 338/1.8=97...(10) Violated in 0 structures by 0.00 A. Peak 4304 from cnoeabs.peaks (7.44, 4.02, 61.55 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + HA SER 75 OK 100 100 100 100 3.4-3.5 3.6=100 QD PHE 34 - HA SER 75 far 0 92 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 4305 from cnoeabs.peaks (7.44, 3.04, 62.72 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + HB2 SER 75 OK 100 100 100 100 3.7-4.5 4.6=100 QD PHE 34 - HB2 SER 75 far 0 92 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (7.44, 3.88, 62.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 76 + HB3 SER 75 OK 100 100 100 100 2.8-3.9 4.6=100 QD PHE 34 - HB3 SER 75 far 0 92 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (7.20, 3.60, 54.83 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + HA ALA 76 OK 100 100 100 100 3.5-3.6 3.6=100 HD22 ASN 14 - HA ALA 76 far 0 98 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (7.20, 1.60, 17.70 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + QB ALA 76 OK 100 100 100 100 2.2-2.8 348=100, 346/937=64...(11) HD22 ASN 14 - QB ALA 76 poor 18 98 25 73 4.6-6.4 4.4/7134=40, 3.5/4531=21...(6) Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (7.87, 3.79, 58.58 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HA LYS 77 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (7.87, 1.98, 32.15 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HB2 LYS 77 OK 100 100 100 100 2.6-3.6 351=100, 352/1.8=77...(17) Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (7.87, 2.11, 32.15 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HB3 LYS 77 OK 100 100 100 100 3.9-4.1 352=100, 351/1.8=93...(18) Violated in 12 structures by 0.03 A. Peak 4312 from cnoeabs.peaks (7.87, 1.57, 24.86 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 78 + HG2 LYS 77 OK 100 100 100 100 1.8-4.0 351/2.9=81, 352/2.9=74...(22) H ALA 78 + HG3 LYS 77 OK 100 100 100 100 1.9-4.6 351/2.9=81, 352/2.9=74...(22) Violated in 0 structures by 0.00 A. Peak 4313 from cnoeabs.peaks (7.87, 1.57, 24.86 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 78 + HG3 LYS 77 OK 100 100 100 100 1.9-4.6 351/2.9=81, 352/2.9=74...(22) H ALA 78 + HG2 LYS 77 OK 100 100 100 100 1.8-4.0 351/2.9=81, 352/2.9=74...(22) Violated in 0 structures by 0.00 A. Peak 4314 from cnoeabs.peaks (7.87, 1.70, 28.52 ppm; 5.73 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HD2 LYS 77 OK 100 100 100 100 2.1-4.0 356/1.8=99, 351/3.7=96...(14) Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (8.12, 4.16, 54.45 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + HA ALA 78 OK 100 100 100 100 3.6-3.6 3.6=100 H ASN 13 - HA ALA 78 far 0 63 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 4319 from cnoeabs.peaks (8.12, 1.40, 17.56 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + QB ALA 78 OK 100 100 100 100 2.3-2.6 361=100, 1119/950=65...(18) H ILE 39 - QB ALA 78 far 0 100 0 - 6.6-7.9 H ASN 13 - QB ALA 78 far 0 63 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (7.57, 4.27, 55.09 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA ALA 79 OK 99 100 100 99 3.5-3.6 3.6=80, 364/2.1=71...(17) QD PHE 83 + HA ALA 79 OK 92 93 100 99 3.2-3.7 4799=70, 4735/2.1=50...(24) Violated in 0 structures by 0.00 A. Peak 4321 from cnoeabs.peaks (7.57, 1.67, 18.80 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 80 + QB ALA 79 OK 100 100 100 100 2.5-2.9 364=100, 1120/953=52...(23) QD PHE 83 + QB ALA 79 OK 90 93 100 97 2.3-3.1 4799/2.1=48, 4735=38...(25) Violated in 0 structures by 0.00 A. Peak 4322 from cnoeabs.peaks (7.96, 3.42, 65.57 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 81 + HA ILE 80 OK 100 100 100 100 3.6-3.6 3.6=100 H ASP 84 + HA ILE 80 OK 99 100 100 99 2.6-4.3 6632/6500=46...(15) HE21 GLN 19 - HA ILE 80 far 0 99 0 - 7.7-14.3 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (7.96, 1.72, 38.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 81 + HB ILE 80 OK 100 100 100 100 2.0-2.3 367=100, 1121/956=62...(18) H ASP 84 - HB ILE 80 far 0 100 0 - 5.4-6.0 HE21 GLN 19 - HB ILE 80 far 0 99 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 4324 from cnoeabs.peaks (7.96, 0.84, 16.66 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 81 + QG2 ILE 80 OK 100 100 100 100 2.9-3.3 367/2.1=79, 368=65...(18) H ASP 84 + QG2 ILE 80 OK 96 100 100 96 3.7-4.6 986/6518=45, 985/6639=44...(13) HE21 GLN 19 - QG2 ILE 80 far 0 99 0 - 6.0-11.6 Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (7.96, 1.45, 29.07 ppm; 5.19 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 81 + HG12 ILE 80 OK 100 100 100 100 3.6-4.2 369=100, 367/2.9=98...(12) H ASP 84 + HG12 ILE 80 OK 21 100 25 84 5.5-7.0 6634/3.2=54...(3) HE21 GLN 19 - HG12 ILE 80 far 0 99 0 - 8.3-15.7 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (7.96, -0.18, 12.89 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 81 + QD1 ILE 80 OK 100 100 100 100 4.0-4.3 371=100, 367/3389=84...(18) H ASP 84 - QD1 ILE 80 far 10 100 10 - 5.9-7.0 HE21 GLN 19 - QD1 ILE 80 far 0 99 0 - 6.6-13.2 HD21 ASN 14 - QD1 ILE 80 far 0 65 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 4328 from cnoeabs.peaks (8.49, 4.31, 56.84 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HA ASP 81 OK 100 100 100 100 3.4-3.4 3.6=100 H PHE 83 + HA ASP 81 OK 59 92 100 64 4.3-4.7 1124/3.0=32, 4.7/1211=22...(5) Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (8.49, 2.72, 40.30 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * H TRP 82 + HB2 ASP 81 OK 99 100 100 99 3.2-3.8 375/1.8=81, 374=70...(7) H PHE 83 - HB2 ASP 81 far 0 92 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 4330 from cnoeabs.peaks (8.49, 2.63, 40.30 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 82 + HB3 ASP 81 OK 100 100 100 100 3.3-3.9 375=100, 4329/1.8=72...(7) H PHE 83 - HB3 ASP 81 far 0 92 0 - 5.4-6.0 Violated in 3 structures by 0.02 A. Peak 4339 from cnoeabs.peaks (7.95, 4.66, 59.51 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 84 + HA PHE 83 OK 100 100 100 100 3.1-3.6 3.6=100 H ASP 81 - HA PHE 83 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.95, 3.43, 40.44 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 84 + HB2 PHE 83 OK 100 100 100 100 3.0-4.5 4.3=100 H ASP 81 - HB2 PHE 83 far 0 100 0 - 7.6-8.0 HE21 GLN 19 - HB2 PHE 83 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (7.95, 3.48, 40.44 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 84 + HB3 PHE 83 OK 100 100 100 100 1.8-3.8 4.3=100 H ASP 81 + HB3 PHE 83 OK 95 100 100 96 6.1-6.6 3.6/4491=82, 1124/978=45...(5) HE21 GLN 19 - HB3 PHE 83 far 0 100 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 4345 from cnoeabs.peaks (8.62, 4.46, 58.26 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + HA ASP 84 OK 100 100 100 100 2.2-2.4 395=100, 1125/2.9=32...(13) Violated in 0 structures by 0.00 A. Peak 4346 from cnoeabs.peaks (8.62, 3.19, 41.76 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + HB2 ASP 84 OK 100 100 100 100 4.1-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (8.62, 2.78, 41.76 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 85 + HB3 ASP 84 OK 100 100 100 100 4.5-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 4348 from cnoeabs.peaks (8.01, 3.88, 45.91 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + HA2 GLY 85 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (8.01, 4.26, 45.91 ppm; 3.89 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 86 + HA3 GLY 85 OK 100 100 100 100 3.0-3.4 3.6=100 H GLY 22 + HA3 GLY 64 OK 50 50 100 98 2.0-3.2 4835=77, 4847/3.0=41...(15) H LYS 63 + HA3 GLY 64 OK 46 50 100 91 4.5-5.0 1107/3.0=61, 5979/1.8=33...(9) Violated in 0 structures by 0.00 A. Peak 4350 from cnoeabs.peaks (8.19, 4.46, 54.83 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HA LYS 86 OK 100 100 100 100 2.7-2.8 402=100, 403/3.0=52...(9) Violated in 0 structures by 0.00 A. Peak 4351 from cnoeabs.peaks (8.19, 2.07, 32.16 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HB2 LYS 86 OK 100 100 100 100 1.7-1.8 403=100, 404/1.8=75...(9) Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (8.19, 2.28, 32.16 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HB3 LYS 86 OK 100 100 100 100 2.8-3.4 404=100, 403/1.8=92...(10) Violated in 0 structures by 0.00 A. Peak 4353 from cnoeabs.peaks (8.19, 1.50, 25.90 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HG2 LYS 86 OK 100 100 100 100 4.1-4.3 4.8=95, 403/2.8=95...(9) Violated in 0 structures by 0.00 A. Peak 4354 from cnoeabs.peaks (8.19, 1.25, 25.90 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HG3 LYS 86 OK 100 100 100 100 4.3-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (8.19, 1.54, 27.73 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HD2 LYS 86 OK 100 100 100 100 2.8-4.8 402/3558=91, 408/1.8=90...(10) Violated in 4 structures by 0.01 A. Peak 4356 from cnoeabs.peaks (8.19, 1.42, 27.73 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 87 + HD3 LYS 86 OK 100 100 100 100 2.6-4.4 408=100, 403/3.4=91...(10) Violated in 0 structures by 0.00 A. Peak 4359 from cnoeabs.peaks (9.16, 4.70, 55.31 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HA GLU 87 OK 100 100 100 100 2.2-2.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4360 from cnoeabs.peaks (9.16, 1.88, 31.71 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 88 + HB2 GLU 87 OK 100 100 100 100 3.7-4.2 4.1=100 H PHE 88 - HB2 PRO 92 far 0 70 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (9.16, 1.56, 31.71 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HB3 GLU 87 OK 100 100 100 100 2.4-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (9.16, 1.80, 36.11 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HG2 GLU 87 OK 100 100 100 100 3.7-4.4 414/3.0=90, 412/3.8=89...(13) Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (9.16, 2.20, 36.11 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 88 + HG3 GLU 87 OK 100 100 100 100 4.3-5.2 414/3.0=92, 412/3.8=91...(11) Violated in 2 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (8.43, 3.80, 58.05 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 90 + HA SER 89 OK 100 100 100 100 2.6-3.1 3.6=100 H ILE 93 - HA SER 89 far 0 78 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 4366 from cnoeabs.peaks (8.43, 4.00, 62.26 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 90 + HB3 SER 89 OK 100 100 100 100 3.8-4.7 4.6=100 H GLY 90 - HB2 SER 29 far 0 77 0 - 7.7-11.8 H ILE 93 - HB3 SER 89 far 0 78 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 4367 from cnoeabs.peaks (7.76, 3.60, 44.75 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + HA2 GLY 90 OK 100 100 100 100 2.8-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 4368 from cnoeabs.peaks (7.76, 4.16, 44.75 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 91 + HA3 GLY 90 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (8.46, 4.66, 62.40 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 93 + HA PRO 92 OK 100 100 100 100 2.2-2.3 423=100, 4373/2.3=45...(10) H GLY 90 - HA PRO 92 far 0 78 0 - 6.4-6.9 H LEU 21 - HA PRO 92 far 0 96 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 4372 from cnoeabs.peaks (8.46, 1.87, 31.46 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 93 + HB2 PRO 92 OK 100 100 100 100 2.8-3.5 4.1=93, 423/2.3=89...(9) H GLY 90 + HB2 GLU 87 OK 47 47 100 99 3.7-5.1 6739/1.8=41, 3.0/6740=37...(13) H ILE 93 - HB2 GLU 87 poor 14 70 20 - 5.0-6.6 H LEU 21 - HB2 PRO 92 far 0 96 0 - 8.0-9.2 H GLY 90 - HB2 PRO 92 far 0 78 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (8.46, 2.17, 31.46 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: * H ILE 93 + HB3 PRO 92 OK 100 100 100 100 3.6-4.0 4.1=95, 423/2.3=90...(11) H THR 67 - HB VAL 30 far 0 30 0 - 6.5-7.5 H GLY 90 - HB3 PRO 92 far 0 78 0 - 8.1-8.5 H ASP 71 - HB3 LYS 35 far 0 61 0 - 8.2-9.3 H LEU 21 - HB VAL 30 far 0 55 0 - 8.7-9.7 H LEU 21 - HB3 PRO 92 far 0 96 0 - 9.3-10.4 H ASP 72 - HB3 LYS 35 far 0 44 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4374 from cnoeabs.peaks (8.46, 2.02, 27.57 ppm; 5.29 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 93 + HG2 PRO 92 OK 100 100 100 100 4.6-4.9 426=100, 4373/2.3=96...(5) H LEU 21 - HG2 PRO 92 far 0 96 0 - 7.6-9.0 H THR 42 - HG2 PRO 49 far 0 39 0 - 7.8-8.0 H GLY 90 - HG2 PRO 92 far 0 78 0 - 8.5-8.9 H THR 67 - HG2 PRO 49 far 0 22 0 - 9.2-10.1 H ASP 71 - HG2 PRO 49 far 0 46 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (8.46, 2.17, 27.57 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 93 + HG3 PRO 92 OK 100 100 100 100 5.2-5.6 4373/2.3=92, 423/3.8=86...(5) H GLY 90 - HG3 PRO 92 far 0 78 0 - 8.7-9.1 H LEU 21 - HG3 PRO 92 far 0 96 0 - 9.3-10.7 Violated in 20 structures by 0.43 A. Peak 4376 from cnoeabs.peaks (8.35, 5.15, 59.30 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HA ILE 93 OK 100 100 100 100 2.4-2.6 431=100, 4377/3.0=45...(15) Violated in 0 structures by 0.00 A. Peak 4377 from cnoeabs.peaks (8.35, 1.81, 41.62 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 94 + HB ILE 93 OK 100 100 100 100 2.0-2.5 433/2.1=58, 431/3.0=58...(22) H GLY 64 - HB ILE 93 far 0 73 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (8.35, 0.72, 18.30 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 94 + QG2 ILE 93 OK 100 100 100 100 3.5-3.7 433=100, 4377/2.1=75...(18) H GLY 64 - QG2 ILE 93 far 0 73 0 - 7.8-8.9 Violated in 11 structures by 0.02 A. Peak 4379 from cnoeabs.peaks (8.35, 1.36, 24.52 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 94 + HG12 ILE 93 OK 100 100 100 100 4.4-4.8 434=100, 4377/3.0=98...(12) Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (8.35, 1.52, 24.52 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 94 + HG13 ILE 93 OK 100 100 100 100 3.3-3.8 4377/3.0=80, 436/2.1=74...(13) H LYS 94 + HG2 LYS 94 OK 73 73 100 100 4.7-5.0 1035/1.8=80, 3854/2.9=73...(16) Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (8.35, 0.79, 14.80 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 94 + QD1 ILE 93 OK 100 100 100 100 3.1-4.3 436=100, 433/3822=89...(21) H LYS 35 - QD1 ILE 93 far 0 98 0 - 8.3-9.0 H GLY 64 - QD1 ILE 93 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4382 from cnoeabs.peaks (9.37, 5.19, 53.90 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + HA LYS 94 OK 100 100 100 100 2.1-2.3 438=100, 4383/3.0=31...(20) Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (9.37, 1.82, 34.87 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + HB2 LYS 94 OK 100 100 100 100 2.9-4.2 438/3.0=81, 439=69...(14) Violated in 9 structures by 0.05 A. Peak 4384 from cnoeabs.peaks (9.37, 1.54, 34.87 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + HB3 LYS 94 OK 100 100 100 100 4.0-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (9.37, 1.51, 24.25 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 95 + HG2 LYS 94 OK 100 100 100 100 3.9-4.9 442/1.8=87, 4.9=87...(12) H VAL 95 + HG13 ILE 93 OK 72 73 100 99 4.3-5.5 1043/6899=71...(9) Violated in 0 structures by 0.00 A. Peak 4386 from cnoeabs.peaks (9.37, 1.44, 24.25 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 95 + HG3 LYS 94 OK 100 100 100 100 2.5-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (8.93, 4.96, 60.90 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.92: * H SER 96 + HA VAL 95 OK 92 100 100 92 2.3-2.4 3.6=58, 451/3.2=40...(10) H VAL 18 - HA VAL 95 far 0 99 0 - 4.5-4.9 H ALA 66 - HA VAL 95 far 0 99 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4392 from cnoeabs.peaks (8.93, 1.95, 34.67 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * H SER 96 + HB VAL 95 OK 100 100 100 100 3.4-3.6 4.4=100 H VAL 18 - HB VAL 95 far 0 99 0 - 7.1-7.5 H ALA 66 - HB VAL 95 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (8.93, 1.10, 22.24 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * H SER 96 + QG2 VAL 95 OK 100 100 100 100 3.9-4.2 450=100, 451/2.1=89...(14) H VAL 18 + QG2 VAL 95 OK 24 99 25 99 5.3-5.8 636/6907=69, 3.0/3945=38...(11) H ALA 66 - QG2 VAL 95 far 0 99 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (8.93, 0.98, 24.04 ppm; 3.30 A): 4 out of 7 assignments used, quality = 1.00: * H SER 96 + QG1 VAL 95 OK 100 100 100 100 1.9-2.2 451=100, 4391/3.2=53...(18) H VAL 18 + QG1 VAL 95 OK 92 99 100 94 4.1-4.5 636/6912=31, 4708=25...(18) H ALA 66 + QB ALA 66 OK 59 59 100 100 2.9-2.9 2.9=100 H VAL 18 + QB ALA 66 OK 52 59 100 87 4.1-4.6 4698/4.4=28, 4708=25...(15) H ALA 66 - QG1 VAL 95 far 0 99 0 - 6.4-7.0 H SER 96 - QB ALA 66 far 0 62 0 - 8.1-8.7 H ASP 56 - QB ALA 66 far 0 53 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 4395 from cnoeabs.peaks (8.89, 4.70, 56.52 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HA SER 96 OK 100 100 100 100 2.3-2.7 453=100, 454/3.0=52...(8) Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (8.89, 4.11, 66.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HB2 SER 96 OK 100 100 100 100 1.9-3.0 454=100, 455/1.8=73...(8) Violated in 0 structures by 0.00 A. Peak 4397 from cnoeabs.peaks (8.89, 3.97, 66.07 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 97 + HB3 SER 96 OK 100 100 100 100 3.1-3.5 455=100, 454/1.8=86...(8) Violated in 0 structures by 0.00 A. Peak 4398 from cnoeabs.peaks (8.47, 4.77, 60.47 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 98 + HA PHE 97 OK 100 100 100 100 2.2-2.3 3.6=100 H THR 15 - HA PHE 97 far 0 85 0 - 5.9-6.9 H TRP 82 - HA PHE 97 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (8.47, 3.19, 39.41 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + HB2 PHE 97 OK 100 100 100 100 2.7-3.3 458=100, 457/3.0=82...(13) H THR 15 - HB2 PHE 97 far 0 85 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (8.47, 2.88, 39.41 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + HB3 PHE 97 OK 100 100 100 100 3.9-4.3 459=100, 458/1.8=93...(11) H THR 15 - HB3 PHE 97 far 0 85 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (8.47, 7.34, 131.60 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 98 + QD PHE 97 OK 98 98 100 100 3.1-3.7 463=100, 458/2.4=94...(15) H THR 15 + QD PHE 97 OK 75 81 95 98 5.2-6.7 4540=81, 4559/4506=46...(8) H TRP 82 - QD PHE 97 far 0 81 0 - 8.9-9.2 H PHE 83 - QD PHE 97 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 4404 from cnoeabs.peaks (7.81, 4.37, 51.99 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA ALA 98 OK 100 100 100 100 2.1-3.5 465=100, 466/2.1=64...(9) Violated in 3 structures by 0.03 A. Peak 4405 from cnoeabs.peaks (7.81, 1.27, 19.20 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + QB ALA 98 OK 100 100 100 100 2.0-3.4 466=100, 465/2.1=85...(9) Violated in 0 structures by 0.00 A. Peak 4406 from cnoeabs.peaks (8.23, 3.51, 65.32 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HA ILE 27 OK 100 100 100 100 4.4-4.7 1138=100, 1081/1143=90...(16) Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (7.97, 3.51, 65.32 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 30 + HA ILE 27 OK 100 100 100 100 3.3-3.6 1143=100, 698/4408=67...(17) H PHE 34 - HA ILE 27 far 0 92 0 - 8.2-8.8 H GLY 22 - HA ILE 27 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (2.19, 3.51, 65.32 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 30 + HA ILE 27 OK 100 100 100 100 2.8-3.2 4409=89, 2.1/5046=59...(15) HB3 GLN 48 - HA ILE 27 far 0 100 0 - 6.5-8.6 HB2 PRO 49 - HA ILE 27 far 0 63 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 4409 from cnoeabs.peaks (3.51, 2.19, 31.35 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 27 + HB VAL 30 OK 100 100 100 100 2.8-3.2 4408=100, 5046/2.1=63...(15) Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (8.70, 3.51, 65.32 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 31 + HA ILE 27 OK 100 100 100 100 3.8-4.2 1148=100, 1082/1143=77...(15) Violated in 0 structures by 0.00 A. Peak 4411 from cnoeabs.peaks (7.97, 3.98, 60.18 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 30 + HA GLU 28 OK 100 100 100 100 4.1-4.4 1082/1147=95...(11) H PHE 34 - HA GLU 28 far 0 92 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 4412 from cnoeabs.peaks (8.70, 3.98, 60.18 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 31 + HA GLU 28 OK 100 100 100 100 3.4-3.6 1147=100, 703/4414=85...(17) H ILE 40 - HA GLU 28 far 0 99 0 - 9.3-10.2 H LYS 41 - HA GLU 28 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4413 from cnoeabs.peaks (1.46, 3.98, 60.18 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 31 + HA GLU 28 OK 100 100 100 100 2.6-2.9 4414=100, 703/1147=53...(20) HB ILE 51 - HA GLU 28 far 0 99 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 4414 from cnoeabs.peaks (3.98, 1.46, 17.52 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 28 + QB ALA 31 OK 100 100 100 100 2.6-2.9 4413=78, 1147/703=44...(20) HB2 SER 29 - QB ALA 31 far 0 68 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (8.31, 3.98, 60.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA GLU 28 OK 100 100 100 100 3.5-4.0 1153=100, 111/4414=95...(14) Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (8.70, 4.38, 61.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 31 + HA SER 29 OK 100 100 100 100 4.7-5.0 1082/3.6=79, 109/1152=77...(12) H LYS 41 + HA THR 42 OK 53 55 100 97 5.5-5.6 174/3.0=43, 5695/7052=41...(11) H ILE 40 - HA THR 42 far 0 89 0 - 7.6-8.0 H ALA 31 - HA THR 42 far 0 92 0 - 9.2-10.5 Violated in 20 structures by 0.16 A. Peak 4417 from cnoeabs.peaks (8.31, 4.38, 61.01 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HA SER 29 OK 100 100 100 100 3.6-3.9 1152=100, 706/4418=75...(11) H LYS 45 - HA THR 42 far 0 92 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (2.75, 4.38, 61.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 32 + HA SER 29 OK 100 100 100 100 3.3-3.6 4419=96, 1.8/4421=68...(7) HB3 PHE 34 - HA SER 29 far 0 90 0 - 8.0-8.7 Violated in 19 structures by 0.11 A. Peak 4419 from cnoeabs.peaks (4.38, 2.75, 40.87 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + HB2 ASP 32 OK 100 100 100 100 3.3-3.6 4418=100, 4421/1.8=70...(7) Violated in 14 structures by 0.06 A. Peak 4420 from cnoeabs.peaks (2.62, 4.38, 61.01 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HA SER 29 OK 100 100 100 100 2.8-3.4 4421=100, 1.8/4418=86...(9) Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (4.38, 2.62, 40.87 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: * HA SER 29 + HB3 ASP 32 OK 99 100 100 99 2.8-3.4 4420=77, 4418/1.8=76...(9) HA PRO 73 - HB3 ASP 12 far 14 92 15 - 4.6-6.7 HA SER 11 - HB3 ASP 12 lone 0 64 40 1 4.4-5.8 HA PRO 74 - HB3 ASP 12 far 0 81 0 - 5.3-8.7 HA ASP 71 - HB3 ASP 12 far 0 59 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.53, 4.38, 61.01 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 33 + HA SER 29 OK 100 100 100 100 4.0-4.5 1158=100, 1084/1152=83...(9) H GLN 36 - HA SER 29 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (8.31, 3.75, 66.89 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA VAL 30 OK 100 100 100 100 4.0-4.5 1150=100, 109/3.6=89...(20) Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (7.53, 3.75, 66.89 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + HA VAL 30 OK 100 100 100 100 3.3-3.8 1157=100, 711/4427=60...(18) QD PHE 83 - HA VAL 30 far 0 63 0 - 7.1-8.6 H GLN 36 - HA VAL 30 far 0 73 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (3.09, 3.75, 66.89 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 33 + HA VAL 30 OK 100 100 100 100 3.6-4.3 4426=100, 1.8/4427=84...(16) Violated in 1 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (3.75, 3.09, 39.80 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + HB2 TYR 33 OK 100 100 100 100 3.6-4.3 4425=97, 4427/1.8=83...(16) Violated in 2 structures by 0.01 A. Peak 4427 from cnoeabs.peaks (2.82, 3.75, 66.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + HA VAL 30 OK 100 100 100 100 2.7-3.6 4428=90, 1.8/4426=69...(18) Violated in 0 structures by 0.00 A. Peak 4428 from cnoeabs.peaks (3.75, 2.82, 39.80 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 30 + HB3 TYR 33 OK 100 100 100 100 2.7-3.6 4427=100, 4426/1.8=74...(18) Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (7.99, 3.75, 66.89 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 34 + HA VAL 30 OK 99 100 100 99 4.1-4.7 1163=51, 119/4427=46...(15) H VAL 30 + HA VAL 30 OK 92 92 100 100 2.8-2.9 3.0=100 H GLY 22 - HA VAL 30 far 0 97 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (7.53, 3.89, 55.52 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 33 + HA ALA 31 OK 100 100 100 100 4.0-4.8 1084/3.6=90, 5163/2.1=87...(13) H GLN 36 - HA ALA 31 far 0 73 0 - 6.6-7.1 QD PHE 83 - HA ALA 31 far 0 63 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (7.99, 3.89, 55.52 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 34 + HA ALA 31 OK 100 100 100 100 3.2-3.7 1162=100, 5193/5426=72...(13) H VAL 30 + HA ALA 31 OK 91 92 100 99 5.1-5.3 104/3.0=80, 5036/2.1=75...(9) Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (3.41, 3.89, 55.52 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 34 + HA ALA 31 OK 100 100 100 100 3.9-4.7 1.8/4435=84...(13) HB2 PHE 70 - HA ALA 31 far 0 81 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4433 from cnoeabs.peaks (3.89, 3.41, 39.73 ppm; 5.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 31 + HB2 PHE 34 OK 100 100 100 100 3.9-4.7 4432=100, 4435/1.8=93...(13) HB3 SER 75 - HB2 PHE 34 poor 14 99 35 41 5.9-8.9 6350/4568=23...(3) HA2 GLY 38 - HB2 PHE 34 far 0 57 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 4434 from cnoeabs.peaks (2.77, 3.89, 55.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 34 + HA ALA 31 OK 100 100 100 100 2.3-3.1 5202/5426=78, 4435=75...(14) HB2 ASP 32 + HA ALA 31 OK 90 90 100 100 5.6-5.8 706/3.6=75, 5124/2.1=66...(10) HB3 PHE 70 - HA ALA 31 far 0 99 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (3.89, 2.77, 39.73 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 31 + HB3 PHE 34 OK 100 100 100 100 2.3-3.1 5426/5202=88...(14) HB3 SER 75 - HB3 PHE 34 far 0 99 0 - 7.1-10.4 HA2 GLY 38 - HB3 PHE 34 far 0 57 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4436 from cnoeabs.peaks (8.35, 3.89, 55.52 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 35 + HA ALA 31 OK 100 100 100 100 4.1-4.5 1168=85, 5226/5426=78...(9) H ASN 52 - HA ALA 31 far 0 83 0 - 8.2-8.8 Violated in 9 structures by 0.03 A. Peak 4437 from cnoeabs.peaks (7.99, 4.30, 56.98 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 34 + HA ASP 32 OK 100 100 100 100 4.0-4.5 1160=100, 1086/1167=54...(9) H VAL 30 - HA ASP 32 far 0 92 0 - 6.5-6.8 H LYS 86 - HA ASP 81 far 0 61 0 - 7.0-8.1 Violated in 20 structures by 0.58 A. Peak 4438 from cnoeabs.peaks (8.35, 4.30, 56.98 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HA ASP 32 OK 100 100 100 100 3.2-3.6 1167=100, 1086/1160=59...(13) Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (2.05, 4.30, 56.98 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 35 + HA ASP 32 OK 100 100 100 100 2.0-2.7 4440=96, 1.8/4441=76...(14) HB2 GLU 28 - HA ASP 32 far 0 65 0 - 7.1-7.4 HB2 LYS 86 - HA ASP 81 far 0 72 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (4.30, 2.05, 31.03 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 LYS 35 OK 100 100 100 100 2.0-2.7 4439=100, 4441/1.8=78...(14) Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (2.16, 4.30, 56.98 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 35 + HA ASP 32 OK 100 100 100 100 3.4-4.3 4442=85, 1.8/4439=79...(12) Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (4.30, 2.16, 31.03 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB3 LYS 35 OK 100 100 100 100 3.4-4.3 4441=100, 4439/1.8=86...(12) Violated in 0 structures by 0.00 A. Peak 4443 from cnoeabs.peaks (7.50, 4.30, 56.98 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 36 + HA ASP 32 OK 100 100 100 100 4.8-5.3 132/1167=76, 134/4439=65...(10) H TYR 33 + HA ASP 32 OK 73 73 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4444 from cnoeabs.peaks (8.35, 4.20, 60.73 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 35 + HA TYR 33 OK 100 100 100 100 3.8-4.0 1165=88, 1086/3.6=88...(7) Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (7.50, 4.20, 60.73 ppm; 3.65 A): 2 out of 2 assignments used, quality = 0.98: * H GLN 36 + HA TYR 33 OK 92 100 100 92 4.0-4.5 1171=35, 132/4444=34...(10) H TYR 33 + HA TYR 33 OK 73 73 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4451 from cnoeabs.peaks (7.44, 4.40, 65.89 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 76 + HA PRO 74 OK 100 100 100 100 3.8-4.4 1116/3.5=84, 346/4452=79...(11) Violated in 0 structures by 0.00 A. Peak 4452 from cnoeabs.peaks (7.20, 4.40, 65.89 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 77 + HA PRO 74 OK 99 100 100 99 3.6-4.0 1178=53, 1118/1183=50...(10) HD22 ASN 14 - HA PRO 74 far 0 98 0 - 7.6-11.9 Violated in 11 structures by 0.04 A. Peak 4453 from cnoeabs.peaks (1.98, 4.40, 65.89 ppm; 3.16 A): 2 out of 3 assignments used, quality = 0.93: HG3 PRO 74 + HA PRO 74 OK 80 99 100 80 3.9-4.0 3.8=55, 1.8/3200=35...(5) * HB2 LYS 77 + HA PRO 74 OK 63 100 70 89 3.1-5.6 940/4452=39, 4454=37...(9) HG3 PRO 73 - HA PRO 74 far 0 63 0 - 5.9-5.9 Violated in 15 structures by 0.25 A. Peak 4454 from cnoeabs.peaks (4.40, 1.98, 32.15 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.99: * HA PRO 74 + HB2 LYS 77 OK 99 100 100 99 3.1-5.6 4452/940=66, 1183/351=58...(8) HA PRO 73 - HB2 LYS 77 poor 20 99 30 66 5.4-8.3 1178/940=31, 4.5/4453=23...(5) HA SER 29 - HB VAL 25 far 0 67 0 - 7.6-8.6 Violated in 6 structures by 0.27 A. Peak 4455 from cnoeabs.peaks (2.11, 4.40, 65.89 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.98: HG2 PRO 74 + HA PRO 74 OK 93 100 100 93 3.9-4.0 3.8=73, 1.8/3201=45...(6) * HB3 LYS 77 + HA PRO 74 OK 70 100 75 93 4.2-5.5 941/4452=47, 1.8/4454=45...(8) Violated in 20 structures by 0.25 A. Peak 4456 from cnoeabs.peaks (4.40, 2.11, 32.15 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 74 + HB3 LYS 77 OK 100 100 100 100 4.2-5.5 4452/941=76, 4454/1.8=73...(7) HA PRO 73 + HB3 LYS 77 OK 42 99 65 65 5.0-7.3 1178/941=36, 4.5/4455=25...(4) Violated in 9 structures by 0.15 A. Peak 4457 from cnoeabs.peaks (7.87, 4.40, 65.89 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HA PRO 74 OK 100 100 100 100 3.9-4.7 1183=100, 1118/4452=69...(10) Violated in 15 structures by 0.10 A. Peak 4458 from cnoeabs.peaks (7.20, 4.02, 61.55 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 77 + HA SER 75 OK 100 100 100 100 4.3-4.9 1176=100, 346/3.6=93...(7) HD22 ASN 14 - HA SER 75 far 0 98 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 4459 from cnoeabs.peaks (7.87, 4.02, 61.55 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HA SER 75 OK 100 100 100 100 3.4-3.8 1182=100, 950/4460=82...(10) Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (1.40, 4.02, 61.55 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 78 + HA SER 75 OK 99 100 100 99 2.2-2.9 4461=87, 950/1182=44...(10) Violated in 0 structures by 0.00 A. Peak 4461 from cnoeabs.peaks (4.02, 1.40, 17.56 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 75 + QB ALA 78 OK 100 100 100 100 2.2-2.9 4460=100, 1182/950=48...(10) Violated in 0 structures by 0.00 A. Peak 4462 from cnoeabs.peaks (8.12, 4.02, 61.55 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 79 + HA SER 75 OK 100 100 100 100 3.7-4.3 1188=81, 361/4460=80...(7) H ILE 39 + HA SER 75 OK 30 100 55 54 5.0-6.6 5363/3.0=44, 5318/6364=18 H ASN 13 - HA SER 75 far 0 63 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 4463 from cnoeabs.peaks (7.87, 3.60, 54.83 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 78 + HA ALA 76 OK 100 100 100 100 4.5-4.8 1180=100, 1118/3.6=92...(12) Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (8.12, 3.60, 54.83 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + HA ALA 76 OK 100 100 100 100 3.7-4.1 1187=100, 953/4466=82...(11) H ASN 13 - HA ALA 76 far 0 63 0 - 6.8-9.8 H ILE 39 - HA ALA 76 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 4465 from cnoeabs.peaks (1.67, 3.60, 54.83 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 79 + HA ALA 76 OK 100 100 100 100 2.7-3.2 4466=100, 953/1187=51...(11) HG12 ILE 40 - HA ALA 76 far 0 63 0 - 6.7-8.0 HB ILE 40 - HA ALA 76 far 0 93 0 - 8.7-9.9 HG12 ILE 39 - HA ALA 76 far 0 73 0 - 9.8-11.2 HB2 MET 50 - HA ALA 76 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (3.60, 1.67, 18.80 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 76 + QB ALA 79 OK 100 100 100 100 2.7-3.2 4465=98, 1187/953=51...(11) Violated in 0 structures by 0.00 A. Peak 4467 from cnoeabs.peaks (7.57, 3.60, 54.83 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA ALA 76 OK 100 100 100 100 4.3-5.4 1193=100, 364/4466=90...(9) QD PHE 83 - HA ALA 76 far 0 93 0 - 6.8-7.8 Violated in 5 structures by 0.06 A. Peak 4468 from cnoeabs.peaks (8.12, 3.79, 58.58 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + HA LYS 77 OK 100 100 100 100 4.5-5.0 1185=100, 1119/3.6=93...(9) H ASN 13 - HA LYS 77 lone 6 63 60 16 4.8-9.1 6398/4.8=10, 1179/3.0=5 Violated in 0 structures by 0.00 A. Peak 4469 from cnoeabs.peaks (7.57, 3.79, 58.58 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA LYS 77 OK 100 100 100 100 3.6-3.8 1192=100, 960/6528=72...(13) QD PHE 83 - HA LYS 77 far 0 93 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 4470 from cnoeabs.peaks (1.72, 3.79, 58.58 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HB ILE 80 + HA LYS 77 OK 100 100 100 100 3.0-3.8 4471=80, 3389/6528=58...(21) HD2 LYS 77 + HA LYS 77 OK 86 87 100 99 3.4-4.6 1.8/3257=66, 3301=51...(18) Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (3.79, 1.72, 38.41 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 77 + HB ILE 80 OK 100 100 100 100 3.0-3.8 6528/3389=66...(21) HB3 SER 11 - HB ILE 80 far 0 100 0 - 7.9-15.3 Violated in 0 structures by 0.00 A. Peak 4472 from cnoeabs.peaks (7.96, 3.79, 58.58 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 81 + HA LYS 77 OK 100 100 100 100 4.3-5.1 1198=100, 367/4471=88...(13) H ASP 84 - HA LYS 77 far 0 100 0 - 8.2-9.2 HD21 ASN 14 - HA LYS 77 far 0 65 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (7.57, 4.16, 54.45 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA ALA 78 OK 100 100 100 100 3.8-4.6 1190=100, 1121/1197=87...(12) QD PHE 83 - HA ALA 78 far 0 93 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 4474 from cnoeabs.peaks (7.96, 4.16, 54.45 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 81 + HA ALA 78 OK 100 100 100 100 3.3-3.7 1197=100, 963/4475=70...(12) H ASP 84 - HA ALA 78 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (2.72, 4.16, 54.45 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 81 + HA ALA 78 OK 98 100 100 98 3.3-3.7 4476=69, 1.8/4478=62...(8) HB3 ASN 13 - HA ALA 78 far 0 100 0 - 9.5-12.3 Violated in 19 structures by 0.18 A. Peak 4476 from cnoeabs.peaks (4.16, 2.72, 40.30 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 78 + HB2 ASP 81 OK 100 100 100 100 3.3-3.7 4475=100, 4478/1.8=77...(8) Violated in 0 structures by 0.00 A. Peak 4477 from cnoeabs.peaks (2.63, 4.16, 54.45 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 81 + HA ALA 78 OK 100 100 100 100 3.6-4.0 4478=100, 1.8/4475=86...(8) HB3 ASP 12 - HA ALA 78 far 0 99 0 - 8.8-14.4 Violated in 6 structures by 0.03 A. Peak 4478 from cnoeabs.peaks (4.16, 2.63, 40.30 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 78 + HB3 ASP 81 OK 100 100 100 100 3.6-4.0 4477=91, 4475/1.8=82...(8) Violated in 17 structures by 0.10 A. Peak 4479 from cnoeabs.peaks (8.49, 4.16, 54.45 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 82 + HA ALA 78 OK 100 100 100 100 3.7-4.3 1203=100, 6576/2.1=80...(11) H PHE 83 - HA ALA 78 far 9 92 10 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 4480 from cnoeabs.peaks (7.96, 4.27, 55.09 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 81 + HA ALA 79 OK 100 100 100 100 4.7-5.4 1121/3.6=92, 1196/3.0=85...(10) H ASP 84 + HA ALA 79 OK 98 100 100 98 5.4-6.0 4.6/4799=72, 4.7/1208=64...(9) Violated in 0 structures by 0.00 A. Peak 4481 from cnoeabs.peaks (8.49, 4.27, 55.09 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 82 + HA ALA 79 OK 100 100 100 100 3.4-4.0 1202=70, 968/4485=52...(15) H PHE 83 + HA ALA 79 OK 91 92 100 99 3.4-3.9 1208=64, 6602/2.1=45...(16) Violated in 0 structures by 0.00 A. Peak 4482 from cnoeabs.peaks (2.54, 4.27, 55.09 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 82 + HA ALA 79 OK 100 100 100 100 2.8-3.8 4483=100, 1.8/4485=78...(14) Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (4.27, 2.54, 30.57 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 79 + HB2 TRP 82 OK 100 100 100 100 2.8-3.8 4482=96, 4485/1.8=76...(14) Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (3.09, 4.27, 55.09 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 82 + HA ALA 79 OK 100 100 100 100 2.2-2.9 4485=100, 1.8/4483=84...(13) HE2 LYS 77 - HA ALA 79 far 0 76 0 - 7.7-10.0 HE3 LYS 77 - HA ALA 79 far 0 100 0 - 8.6-11.0 HB2 TYR 33 - HA ALA 79 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (4.27, 3.09, 30.57 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + HB3 TRP 82 OK 100 100 100 100 2.2-2.9 4484=85, 4483/1.8=77...(13) HA3 GLY 85 - HB3 TRP 82 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (8.48, 4.27, 55.09 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 83 + HA ALA 79 OK 100 100 100 100 3.4-3.9 1208=88, 6602/2.1=58...(16) H TRP 82 + HA ALA 79 OK 92 92 100 100 3.4-4.0 1202=63, 968/4485=53...(15) Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (8.49, 3.42, 65.57 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * H TRP 82 + HA ILE 80 OK 99 100 100 99 3.9-4.1 1200=49, 372/3.6=44...(13) H PHE 83 + HA ILE 80 OK 92 92 100 100 3.4-3.7 978/4491=65...(17) H ALA 98 - HA ILE 80 far 0 85 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 4488 from cnoeabs.peaks (8.48, 3.42, 65.57 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 83 + HA ILE 80 OK 100 100 100 100 3.4-3.7 978/4491=75...(17) H TRP 82 + HA ILE 80 OK 90 92 100 98 3.9-4.1 1200=44, 372/3.6=41...(13) H ALA 98 - HA ILE 80 far 0 100 0 - 8.3-9.3 H ILE 93 - HA ILE 80 far 0 78 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (3.43, 3.42, 65.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HA ILE 80 + HA ILE 80 OK 95 95 - 100 Reference assignment not found: HB2 PHE 83 - HA ILE 80 Peak 4490 from cnoeabs.peaks (3.42, 3.43, 40.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HB2 PHE 83 + HB2 PHE 83 OK 95 95 - 100 Reference assignment not found: HA ILE 80 - HB2 PHE 83 Peak 4491 from cnoeabs.peaks (3.48, 3.42, 65.57 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.97: * HB3 PHE 83 + HA ILE 80 OK 97 100 100 97 3.5-4.1 4492=50, 6884/6500=49...(11) Violated in 3 structures by 0.02 A. Peak 4492 from cnoeabs.peaks (3.42, 3.48, 40.44 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 83 + HB3 PHE 83 OK 95 95 100 100 1.8-1.8 1.8=100 * HA ILE 80 + HB3 PHE 83 OK 93 100 100 93 3.5-4.1 4491=59, 6500/6884=34...(11) HB2 PHE 34 - HB3 PHE 83 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (7.95, 4.31, 56.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: H ASP 81 + HA ASP 81 OK 100 100 100 100 2.8-2.9 3.0=100 * H ASP 84 + HA ASP 81 OK 56 100 75 75 3.4-5.6 1211=28, 986/4498=26...(6) H VAL 30 - HA ASP 32 far 0 70 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 4496 from cnoeabs.peaks (3.19, 4.31, 56.84 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 84 + HA ASP 81 OK 100 100 100 100 2.9-4.2 4497=90, 6639/7125=79...(6) Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (4.31, 3.19, 41.76 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 81 + HB2 ASP 84 OK 100 100 100 100 2.9-4.2 4496=100, 7125/6639=83...(6) Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (2.78, 4.31, 56.84 ppm; 3.39 A): 2 out of 3 assignments used, quality = 0.92: * HB3 ASP 84 + HA ASP 81 OK 76 100 100 76 2.1-4.4 6518/7125=33...(6) HB2 ASP 32 + HA ASP 32 OK 68 68 100 100 2.5-2.6 3.0=100 HB3 PHE 34 - HA ASP 32 far 0 90 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 4500 from cnoeabs.peaks (7.95, 4.36, 59.12 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.98: H ASP 81 + HA TRP 82 OK 91 100 100 91 5.1-5.3 372/3.0=49, 6548/3.0=48...(5) * H ASP 84 + HA TRP 82 OK 83 100 100 83 3.9-6.1 1124/3.6=42, 372/3.0=41...(4) Violated in 5 structures by 0.06 A. Peak 4502 from cnoeabs.peaks (2.33, 2.67, 41.01 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.27: HG2 PRO 73 + HB2 ASP 12 OK 27 63 45 97 4.8-7.1 2.3/7197=62, ~5132=53...(5) Violated in 20 structures by 1.49 A. Peak 4505 from cnoeabs.peaks (7.34, 2.53, 38.30 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 97 + HB2 ASN 13 OK 94 99 100 96 2.0-4.6 4506/1.8=85, 4507/3.5=57...(5) QD PHE 97 - HB3 ASN 14 far 0 96 0 - 7.6-9.5 Violated in 2 structures by 0.03 A. Peak 4506 from cnoeabs.peaks (7.34, 2.71, 38.30 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 97 + HB3 ASN 13 OK 94 99 100 96 2.3-4.0 4505/1.8=66, 4763=55...(5) HD21 ASN 91 - HB3 ASN 24 far 0 83 0 - 6.9-10.3 Violated in 2 structures by 0.01 A. Peak 4508 from cnoeabs.peaks (8.95, 2.52, 38.34 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.97: H PHE 70 + HB3 ASN 14 OK 97 97 100 100 3.1-5.6 6220=96, 6219/3.0=79...(9) H PHE 70 - HB2 ASN 13 far 0 94 0 - 7.0-9.6 H SER 96 - HB2 ASN 13 far 0 69 0 - 8.3-11.1 Violated in 3 structures by 0.04 A. Peak 4522 from cnoeabs.peaks (8.97, 3.49, 38.34 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.99: H PHE 70 + HB2 ASN 14 OK 99 99 100 99 3.0-5.8 6220/1.8=79, 6219/3.0=67...(11) Violated in 8 structures by 0.30 A. Peak 4527 from cnoeabs.peaks (2.79, 3.49, 38.34 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.97: HB3 PHE 70 + HB2 ASN 14 OK 97 99 100 98 3.5-5.7 1.8/7118=82, 918/4522=72...(10) Violated in 7 structures by 0.11 A. Peak 4528 from cnoeabs.peaks (2.31, 3.49, 38.34 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.88: HB3 PRO 73 + HB2 ASN 14 OK 88 97 90 100 3.3-6.8 4532/1.8=78, 2.3/4530=77...(13) Violated in 14 structures by 0.61 A. Peak 4530 from cnoeabs.peaks (1.95, 3.49, 38.34 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.40: HG3 PRO 73 + HB2 ASN 14 OK 40 100 40 100 4.8-7.2 4533/1.8=84, 2.3/4528=71...(10) Violated in 18 structures by 1.33 A. Peak 4531 from cnoeabs.peaks (1.60, 3.49, 38.34 ppm; 4.52 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 76 + HB2 ASN 14 OK 100 100 100 100 3.7-4.9 7134/3.0=88, 4539/4.0=49...(15) HD2 LYS 41 + HB2 ASN 14 OK 33 60 75 74 3.9-8.5 ~5486=17, 4526/3.5=16...(12) HD3 LYS 41 + HB2 ASN 14 OK 32 60 70 75 4.1-9.4 ~5486=18, ~4523=15...(12) HG3 LYS 77 - HB2 ASN 14 far 0 63 0 - 8.5-11.8 HG2 LYS 77 - HB2 ASN 14 far 0 60 0 - 8.6-12.0 Violated in 1 structures by 0.01 A. Peak 4532 from cnoeabs.peaks (2.31, 2.52, 38.34 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.78: HB3 PRO 73 + HB3 ASN 14 OK 78 97 80 100 3.4-7.2 2.3/4533=75, 4528/1.8=65...(13) HB3 PRO 73 - HB2 ASN 13 poor 14 94 60 24 4.4-7.6 2.3/6306=23 Violated in 14 structures by 0.79 A. Peak 4533 from cnoeabs.peaks (1.94, 2.52, 38.34 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.51: HG3 PRO 73 + HB3 ASN 14 OK 51 95 55 98 4.7-7.5 4530/1.8=58, 2.3/4532=57...(9) HG3 PRO 73 - HB2 ASN 13 far 0 91 0 - 6.7-9.2 Violated in 20 structures by 1.70 A. Peak 4534 from cnoeabs.peaks (1.60, 2.52, 38.34 ppm; 4.51 A): 4 out of 6 assignments used, quality = 1.00: QB ALA 76 + HB3 ASN 14 OK 100 100 100 100 3.6-4.9 7134/3.0=88, 4539/4.0=49...(12) QB ALA 76 + HB2 ASN 13 OK 88 98 100 90 3.4-5.3 6964/4505=53...(8) HD2 LYS 41 + HB3 ASN 14 OK 41 73 75 75 3.9-8.2 4526/3.5=18, 5486/3.5=17...(10) HD3 LYS 41 + HB3 ASN 14 OK 39 73 70 76 3.6-9.0 ~5486=18, 5486/3.5=16...(10) HD3 LYS 41 - HB2 ASN 13 far 0 69 0 - 9.4-15.6 HD2 LYS 41 - HB2 ASN 13 far 0 69 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (4.40, 2.52, 38.34 ppm; 4.20 A): 3 out of 6 assignments used, quality = 1.00: HA PRO 73 + HB3 ASN 14 OK 100 100 100 100 2.8-5.2 6309/3.0=72, 6306=69...(14) HA PRO 73 + HB2 ASN 13 OK 49 97 70 73 4.5-7.0 4537/4.6=32, 6306=29...(6) HA ASP 71 + HB3 ASN 14 OK 26 97 70 38 4.5-7.0 4536/1.8=16, ~4042=9...(7) HA PRO 74 - HB2 ASN 13 far 0 98 0 - 6.6-10.1 HA PRO 74 - HB3 ASN 14 far 0 100 0 - 7.5-10.1 HA MET 50 - HB3 ASN 14 far 0 73 0 - 9.7-12.4 Violated in 3 structures by 0.02 A. Peak 4536 from cnoeabs.peaks (4.41, 3.49, 38.34 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.98: HA PRO 73 + HB2 ASN 14 OK 96 97 100 100 2.9-4.8 6309/3.0=75, 2.3/4528=60...(16) HA ASP 71 + HB2 ASN 14 OK 30 100 65 46 4.5-6.5 3.0/4042=15, 4535/1.8=12...(8) HA PRO 74 - HB2 ASN 14 far 0 100 0 - 7.7-9.6 HA MET 50 - HB2 ASN 14 far 0 87 0 - 9.6-12.3 Violated in 4 structures by 0.01 A. Peak 4541 from cnoeabs.peaks (8.95, 5.54, 61.97 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.98: H PHE 70 + HA THR 15 OK 98 98 100 100 2.6-3.3 6218=94, 320/6204=72...(16) H VAL 18 - HA THR 15 far 0 89 0 - 7.9-8.6 H SER 96 - HA THR 15 far 0 71 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (8.08, 5.54, 61.97 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.98: H VAL 68 + HA THR 15 OK 98 98 100 100 3.6-4.9 6164=88, 6112/3.2=84...(14) H ASN 13 - HA THR 15 far 0 90 0 - 7.2-8.4 H SER 75 - HA THR 15 far 0 89 0 - 8.7-9.7 Violated in 5 structures by 0.02 A. Peak 4543 from cnoeabs.peaks (7.69, 5.54, 61.97 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.99: H SER 69 + HA THR 15 OK 99 99 100 100 4.2-4.8 3.0/6204=99, 6207=93...(14) H ILE 51 - HA THR 15 far 0 60 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4544 from cnoeabs.peaks (7.05, 5.54, 61.97 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 70 + HA THR 15 OK 99 100 100 99 3.1-4.0 922/6218=77...(8) HD21 ASN 13 + HA THR 15 OK 21 63 45 74 5.2-8.5 4517/7003=31, ~4504=19...(6) Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (8.95, 1.16, 20.93 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: H VAL 18 + QG2 THR 15 OK 96 97 100 100 5.4-6.1 4711/6092=69...(9) H PHE 70 + QG2 THR 15 OK 92 92 100 100 4.1-4.8 3.6/4551=71, 4541/3.2=71...(13) H SER 96 - QG2 THR 15 far 0 85 0 - 6.9-7.7 H ALA 66 - QG2 THR 15 far 0 65 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (8.09, 1.16, 20.93 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H VAL 68 + QG2 THR 15 OK 100 100 100 100 2.2-3.6 6112=74, 312/6094=62...(17) H ASN 13 - QG2 THR 15 far 0 100 0 - 7.4-8.6 H SER 75 - QG2 THR 15 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (7.67, 1.16, 20.93 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: H SER 69 + QG2 THR 15 OK 100 100 100 100 3.3-4.3 3.0/4551=82, 318/6136=66...(14) Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (5.38, 1.16, 20.93 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.77: HA PHE 17 + QG2 THR 15 OK 77 78 100 98 4.1-4.6 4665/6092=55...(9) HA ASP 72 - QG2 THR 15 far 0 100 0 - 9.2-10.1 Violated in 9 structures by 0.04 A. Peak 4551 from cnoeabs.peaks (5.22, 1.16, 20.93 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.94: HA SER 69 + QG2 THR 15 OK 94 95 100 100 2.6-3.2 6184=84, 4552/3.2=58...(16) Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (5.22, 5.54, 61.97 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.94: HA SER 69 + HA THR 15 OK 94 95 100 100 2.0-2.4 6204=93, 4561/22=52...(17) Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (5.75, 1.16, 20.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + QG2 THR 15 OK 100 100 100 100 3.6-4.1 6096=99, 3.0/6094=79...(14) Violated in 3 structures by 0.01 A. Peak 4555 from cnoeabs.peaks (3.69, 5.54, 61.97 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: HB2 SER 69 + HA THR 15 OK 98 98 100 100 3.5-4.5 3.0/6204=94, 321/6218=73...(13) Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (5.23, 4.13, 70.92 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: HA SER 69 + HB THR 15 OK 100 100 100 100 4.0-4.8 6184/2.1=91, 6204/3.0=89...(14) Violated in 4 structures by 0.01 A. Peak 4564 from cnoeabs.peaks (0.83, 5.54, 61.97 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 16 + HA THR 15 OK 100 100 100 100 3.4-4.0 620/22=82, 4622=68...(14) QG2 ILE 40 - HA THR 15 far 5 92 5 - 5.9-6.6 QG1 VAL 30 - HA THR 15 far 0 97 0 - 7.8-8.1 QG2 ILE 37 - HA THR 15 far 0 87 0 - 8.1-9.3 QG2 ILE 80 - HA THR 15 far 0 95 0 - 8.6-9.4 QG2 VAL 30 - HA THR 15 far 0 90 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4565 from cnoeabs.peaks (1.29, 5.54, 61.97 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 16 + HA THR 15 OK 97 100 100 97 3.8-5.5 1303/22=67, 3.2/4564=55...(8) QB ALA 98 + HA THR 15 OK 83 83 100 100 3.7-4.2 4568/3.0=75, 4569/3.2=73...(18) Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (1.59, 5.54, 61.97 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 76 + HA THR 15 OK 97 97 100 100 3.3-4.2 6399=95, 6384/4564=69...(12) HG3 LYS 77 - HA THR 15 far 0 81 0 - 9.2-11.9 HB3 PRO 49 - HA THR 15 far 0 65 0 - 9.3-9.9 HG2 LYS 77 - HA THR 15 far 0 78 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (1.28, 4.13, 70.92 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 98 + HB THR 15 OK 95 97 100 98 2.1-3.0 4569/2.1=76, 6999=46...(12) HG12 ILE 16 - HB THR 15 far 0 96 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 4569 from cnoeabs.peaks (1.27, 1.16, 20.93 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 98 + QG2 THR 15 OK 99 99 100 100 1.9-2.7 7014=93, 4568/2.1=46...(17) HG12 ILE 16 - QG2 THR 15 far 9 90 10 - 3.9-5.2 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (1.45, 1.16, 20.93 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 67 + QG2 THR 15 OK 100 100 100 100 2.9-3.3 6092=100, 2.1/6094=74...(14) HG13 ILE 51 - QG2 THR 15 far 0 83 0 - 5.6-6.9 HB ILE 51 - QG2 THR 15 far 0 100 0 - 6.8-7.5 HB2 LYS 41 - QG2 THR 15 far 0 90 0 - 7.1-8.0 HG12 ILE 80 - QG2 THR 15 far 0 100 0 - 7.1-8.4 QB ALA 31 - QG2 THR 15 far 0 97 0 - 7.3-8.1 Violated in 4 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (3.61, 1.16, 20.93 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.94: HB3 SER 69 + QG2 THR 15 OK 87 87 100 100 3.9-4.9 3.0/4551=93, 4.0/4548=69...(11) HA ALA 76 + QG2 THR 15 OK 52 95 70 79 6.4-7.2 ~4567=52, ~6399=52, 6382/1933=7 Violated in 0 structures by 0.00 A. Peak 4578 from cnoeabs.peaks (1.14, 5.18, 59.05 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 15 + HA ILE 16 OK 83 83 100 100 3.5-4.2 24/3.0=77, 3.2/4616=64...(10) Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (0.97, 5.18, 59.05 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 95 + HA ILE 16 OK 99 99 100 100 4.6-4.9 4583/3.0=78, 4599/4.2=69...(11) QB ALA 66 - HA ILE 16 far 0 95 0 - 8.3-8.7 Violated in 20 structures by 0.22 A. Peak 4580 from cnoeabs.peaks (-0.18, 5.18, 59.05 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + HA ILE 16 OK 100 100 100 100 3.2-3.9 6533=82, 4586/3.2=73...(22) QD2 LEU 21 - HA ILE 16 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (0.98, 1.86, 39.62 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 95 + HB ILE 16 OK 100 100 100 100 2.5-3.0 6894=77, 4599/3.2=56...(19) QG1 VAL 95 - HB ILE 37 far 0 63 0 - 6.8-7.5 QB ALA 66 - HB ILE 16 far 0 78 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (0.66, 1.86, 39.62 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 18 + HB ILE 16 OK 99 99 100 100 3.3-4.0 4721=75, 4723/3.0=68...(20) QG2 VAL 18 - HB ILE 37 far 0 60 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4585 from cnoeabs.peaks (-0.19, 1.86, 39.62 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.92: QD1 ILE 80 + HB ILE 16 OK 92 92 100 100 2.5-3.3 2.1/6527=79...(20) QD2 LEU 21 - HB ILE 16 far 0 99 0 - 7.4-8.3 QD1 ILE 80 - HB ILE 37 far 0 52 0 - 8.4-8.8 QD2 LEU 21 - HB ILE 37 far 0 60 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (-0.17, 0.83, 18.73 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 80 + QG2 ILE 16 OK 99 99 100 100 1.8-2.1 2.1/4588=64, 3390=44...(34) QD1 ILE 80 - QG2 ILE 37 far 0 55 0 - 6.1-6.7 QD2 LEU 21 - QG2 ILE 16 far 0 93 0 - 7.6-8.2 QD2 LEU 21 - QG2 ILE 37 far 0 48 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (0.68, 0.83, 18.73 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 18 + QG2 ILE 16 OK 97 97 100 100 4.4-4.7 4598/1302=72...(22) QG2 VAL 18 - QG2 ILE 37 far 0 52 0 - 6.6-7.2 Violated in 20 structures by 0.68 A. Peak 4588 from cnoeabs.peaks (1.47, 0.83, 18.73 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.92: HG12 ILE 80 + QG2 ILE 16 OK 92 92 100 100 2.0-2.5 2.1/4586=70, 3376=40...(22) HG12 ILE 80 - QG2 ILE 37 far 0 47 0 - 5.6-6.3 QG2 THR 67 - QG2 ILE 16 far 0 92 0 - 5.6-6.4 QB ALA 31 - QG2 ILE 37 far 0 55 0 - 7.4-8.0 HG3 LYS 94 - QG2 ILE 16 far 0 68 0 - 8.2-11.4 QB ALA 31 - QG2 ILE 16 far 0 100 0 - 8.2-9.1 HG2 LYS 86 - QG2 ILE 37 far 0 28 0 - 8.2-9.1 HB2 LYS 41 - QG2 ILE 16 far 0 100 0 - 9.6-10.8 HB ILE 51 - QG2 ILE 16 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (1.60, 0.83, 18.73 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 76 + QG2 ILE 16 OK 100 100 100 100 1.9-2.5 6384=96, 2.1/7055=35...(23) QB ALA 76 - QG2 ILE 37 far 0 56 0 - 4.8-5.4 HD3 LYS 41 - QG2 ILE 16 far 0 68 0 - 7.4-11.8 HD2 LYS 41 - QG2 ILE 16 far 0 68 0 - 8.1-11.8 HD3 LYS 41 - QG2 ILE 37 far 0 31 0 - 8.5-12.6 HD2 LYS 41 - QG2 ILE 37 far 0 31 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 4590 from cnoeabs.peaks (1.66, 0.83, 18.73 ppm; 2.88 A): 2 out of 13 assignments used, quality = 0.97: QB ALA 79 + QG2 ILE 16 OK 95 99 100 95 3.2-3.8 6490=45, 6493/1302=42...(21) QB ALA 79 + QG2 ILE 37 OK 54 54 100 100 2.0-2.7 6490=48, 2.1/6486=42...(34) HG12 ILE 40 - QG2 ILE 37 far 0 39 0 - 5.0-5.5 HB VAL 18 - QG2 ILE 16 far 0 73 0 - 7.0-7.5 HB ILE 40 - QG2 ILE 37 far 0 39 0 - 7.2-7.7 HG12 ILE 40 - QG2 ILE 16 far 0 81 0 - 7.6-8.8 HD2 LYS 94 - QG2 ILE 16 far 0 90 0 - 7.7-9.4 HB2 MET 50 - QG2 ILE 16 far 0 97 0 - 8.5-9.7 HD3 LYS 35 - QG2 ILE 37 far 0 34 0 - 8.6-8.9 HD3 LYS 94 - QG2 ILE 16 far 0 90 0 - 8.6-10.7 HG3 GLN 19 - QG2 ILE 16 far 0 93 0 - 9.0-11.2 HB ILE 40 - QG2 ILE 16 far 0 81 0 - 9.1-10.2 HB VAL 18 - QG2 ILE 37 far 0 34 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (0.66, 1.22, 26.04 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 18 + HG13 ILE 16 OK 99 99 100 100 2.3-3.8 4723=98, 4598/2.1=68...(19) Violated in 0 structures by 0.00 A. Peak 4593 from cnoeabs.peaks (0.00, 1.22, 26.04 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HG13 ILE 16 OK 100 100 100 100 3.4-4.2 4596/2.1=96, 2.1/6120=92...(15) Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (0.01, 1.29, 26.04 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HG12 ILE 16 OK 100 100 100 100 3.1-4.7 6135/1.8=97, 4596/2.1=96...(16) Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (0.68, 1.29, 26.04 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + HG12 ILE 16 OK 100 100 100 100 2.4-4.6 4598/2.1=96, 4723/1.8=90...(16) Violated in 8 structures by 0.03 A. Peak 4596 from cnoeabs.peaks (0.01, 0.26, 13.48 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QD1 ILE 16 OK 100 100 100 100 3.0-3.8 2.1/7057=82, 6135/2.1=64...(24) Violated in 1 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (-0.17, 0.26, 13.48 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + QD1 ILE 16 OK 100 100 100 100 3.3-4.3 6506=100, 4586/1302=80...(26) QD2 LEU 21 + QD1 ILE 16 OK 72 97 85 87 4.7-6.0 4692/4632=36...(9) Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (0.68, 0.26, 13.48 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 18 + QD1 ILE 16 OK 97 97 100 100 1.8-2.9 4723/2.1=42...(28) Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (0.98, 0.26, 13.48 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 95 + QD1 ILE 16 OK 100 100 100 100 1.8-2.2 6910=74, 2.1/4600=42...(30) QB ALA 66 - QD1 ILE 16 far 0 89 0 - 5.3-7.1 QD1 ILE 27 - QD1 ILE 16 far 0 60 0 - 8.2-10.6 QD1 LEU 62 - QD1 ILE 16 far 0 78 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (1.11, 0.26, 13.48 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 95 + QD1 ILE 16 OK 89 89 100 100 3.5-3.9 2.1/4599=88, 6909=86...(24) HG LEU 21 - QD1 ILE 16 far 0 95 0 - 6.6-8.5 Violated in 3 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (1.46, 0.26, 13.48 ppm; 4.47 A): 2 out of 5 assignments used, quality = 0.99: HG12 ILE 80 + QD1 ILE 16 OK 97 97 100 100 2.3-4.0 4588/1302=78...(18) QG2 THR 67 + QD1 ILE 16 OK 58 97 65 92 4.9-6.6 4576/623=54, ~4630=32...(11) QB ALA 31 - QD1 ILE 16 far 0 100 0 - 6.4-7.6 HG3 LYS 94 - QD1 ILE 16 far 0 78 0 - 7.1-9.9 HB ILE 51 - QD1 ILE 16 far 0 99 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (1.67, 0.26, 13.48 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 79 + QD1 ILE 16 OK 100 100 100 100 1.8-2.8 6493=99, 6475/4599=37...(25) HB VAL 18 + QD1 ILE 16 OK 23 60 40 96 3.8-5.5 2.1/4598=62, ~4723=25...(20) HG12 ILE 40 - QD1 ILE 16 far 0 68 0 - 6.3-7.2 HD2 LYS 94 - QD1 ILE 16 far 0 97 0 - 7.0-8.2 HD3 LYS 94 - QD1 ILE 16 far 0 97 0 - 7.6-9.5 HB ILE 40 - QD1 ILE 16 far 0 90 0 - 7.7-8.8 HG3 GLN 19 - QD1 ILE 16 far 0 85 0 - 7.8-10.0 HB2 MET 50 - QD1 ILE 16 far 0 90 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (1.58, 0.26, 13.48 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 76 + QD1 ILE 16 OK 87 87 100 100 3.2-4.5 6384/1302=73...(16) HG2 LYS 77 - QD1 ILE 16 far 0 93 0 - 6.4-8.8 HG3 LYS 77 - QD1 ILE 16 far 0 95 0 - 6.6-9.2 HB3 PRO 49 - QD1 ILE 16 far 0 85 0 - 8.3-9.5 Violated in 1 structures by 0.00 A. Peak 4608 from cnoeabs.peaks (3.42, 0.26, 13.48 ppm; 4.64 A): 4 out of 4 assignments used, quality = 1.00: HA ILE 80 + QD1 ILE 16 OK 100 100 100 100 2.9-4.5 6499/4599=87, 6498=83...(23) HB2 PHE 34 + QD1 ILE 16 OK 100 100 100 100 3.8-4.5 2.4/4635=81...(17) HB2 PHE 83 + QD1 ILE 16 OK 64 95 70 97 5.5-6.5 6604/6909=58...(10) HB2 PHE 70 + QD1 ILE 16 OK 33 83 40 99 5.7-6.6 2.5/4634=76, 5.8/4779=41...(12) Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (3.60, 0.26, 13.48 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 76 + QD1 ILE 16 OK 100 100 100 100 2.7-4.5 6383=96, 4466/6493=88...(12) Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (4.26, 0.26, 13.48 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 79 + QD1 ILE 16 OK 99 99 100 100 4.2-5.2 2.1/6493=99, 6488=72...(19) HA VAL 68 + QD1 ILE 16 OK 90 90 100 100 4.7-5.7 3.0/7057=94, 3.2/4596=84...(17) HA3 GLY 85 - QD1 ILE 16 far 0 100 0 - 9.7-10.8 HD2 PRO 73 - QD1 ILE 16 far 0 95 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (4.97, 0.26, 13.48 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 95 + QD1 ILE 16 OK 99 99 100 100 4.0-4.8 3.2/4599=90, 3.2/4600=78...(15) HA VAL 18 + QD1 ILE 16 OK 97 97 100 100 4.2-5.3 3.2/4598=90, ~4723=49...(16) Violated in 0 structures by 0.00 A. Peak 4615 from cnoeabs.peaks (4.77, 5.18, 59.05 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 97 + HA ILE 16 OK 98 100 100 98 2.4-3.2 457/6996=58, 4655/26=40...(9) Violated in 0 structures by 0.00 A. Peak 4616 from cnoeabs.peaks (5.54, 5.18, 59.05 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA THR 15 + HA ILE 16 OK 100 100 100 100 4.4-4.4 4.9=95, 22/3.0=94...(18) Violated in 0 structures by 0.00 A. Peak 4618 from cnoeabs.peaks (7.33, 5.18, 59.05 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 97 + HA ILE 16 OK 100 100 100 100 3.5-4.6 3.7/4615=71, 4764/3.2=70...(10) Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (5.53, 0.83, 18.73 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: HA THR 15 + QG2 ILE 16 OK 100 100 100 100 3.4-4.0 4564=100, 22/620=93...(14) HA THR 15 - QG2 ILE 37 far 0 56 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 4623 from cnoeabs.peaks (6.85, 0.83, 18.73 ppm; 3.94 A): 3 out of 5 assignments used, quality = 0.85: HZ PHE 70 + QG2 ILE 16 OK 61 65 95 99 3.8-5.5 6465/4590=42...(23) QE PHE 34 + QG2 ILE 16 OK 45 60 80 93 4.5-6.0 4632/1302=62, ~4635=31...(14) HZ PHE 70 + QG2 ILE 37 OK 29 30 100 97 3.4-4.4 4777=35, 6465/6490=33...(22) QE PHE 34 - QG2 ILE 37 far 0 27 0 - 5.5-6.7 QE TYR 54 - QG2 ILE 16 far 0 100 0 - 8.7-9.4 Violated in 1 structures by 0.00 A. Peak 4624 from cnoeabs.peaks (6.97, 0.83, 18.73 ppm; 3.25 A): 4 out of 9 assignments used, quality = 1.00: QE PHE 70 + QG2 ILE 16 OK 99 100 100 99 2.0-4.0 2.2/4625=36...(26) QE PHE 70 + QG2 ILE 37 OK 52 55 100 94 2.0-3.4 2.2/4777=40, 2.2/4625=19...(24) QE PHE 83 + QG2 ILE 37 OK 51 51 100 100 3.5-4.3 2.2/4836=48, 2.2/4738=32...(37) HZ PHE 83 + QG2 ILE 37 OK 28 33 90 94 3.6-4.9 4836=38, 3.8/4738=23...(24) QE PHE 83 - QG2 ILE 16 far 0 97 0 - 6.2-7.3 HZ PHE 83 - QG2 ILE 16 far 0 71 0 - 8.0-9.3 HD21 ASN 52 - QG2 ILE 16 far 0 95 0 - 8.4-12.1 QE PHE 88 - QG2 ILE 37 far 0 34 0 - 9.4-10.7 QE PHE 88 - QG2 ILE 16 far 0 73 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (7.05, 0.83, 18.73 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 70 + QG2 ILE 16 OK 100 100 100 100 2.9-3.9 6393/4589=53...(27) QD PHE 70 + QG2 ILE 37 OK 52 56 100 94 2.8-3.7 4576/4777=34...(22) HZ3 TRP 82 - QG2 ILE 37 far 0 45 0 - 5.8-6.5 HZ PHE 17 - QG2 ILE 16 far 0 85 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (7.57, 0.83, 18.73 ppm; 3.76 A): 3 out of 4 assignments used, quality = 1.00: H ILE 80 + QG2 ILE 16 OK 99 99 100 100 3.3-4.2 960/4586=54, 958/4588=53...(17) H ILE 80 + QG2 ILE 37 OK 52 55 100 95 4.4-5.1 3.6/6486=50, 364/6490=35...(17) QD PHE 83 + QG2 ILE 37 OK 48 53 90 100 4.9-5.4 4738=54, 4799/6486=47...(26) QD PHE 83 - QG2 ILE 16 far 0 99 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (6.99, 1.29, 26.04 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.85: QE PHE 70 + HG12 ILE 16 OK 85 85 100 100 1.9-3.7 4631/1.8=83, ~4779=59...(20) QE PHE 83 - HG12 ILE 16 far 10 100 10 - 5.9-7.8 QE PHE 17 - HG12 ILE 16 far 0 65 0 - 7.7-10.0 HD21 ASN 52 - HG12 ILE 16 far 0 100 0 - 8.4-12.7 HE22 GLN 19 - HG12 ILE 16 far 0 78 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 4630 from cnoeabs.peaks (5.73, 1.22, 26.04 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.87: HA THR 67 + HG13 ILE 16 OK 87 87 100 100 4.0-5.1 3.6/4645=79...(10) Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (6.99, 1.22, 26.04 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.85: QE PHE 70 + HG13 ILE 16 OK 85 85 100 100 1.9-3.5 4628/1.8=71, ~4779=53...(21) QE PHE 83 - HG13 ILE 16 far 0 100 0 - 6.3-8.2 HD21 ASN 52 - HG13 ILE 16 far 0 100 0 - 7.3-12.4 HE22 GLN 19 - HG13 ILE 16 far 0 78 0 - 7.7-14.5 QE PHE 17 - HG13 ILE 16 far 0 65 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (6.86, 0.26, 13.48 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.81: QE PHE 34 + QD1 ILE 16 OK 81 83 100 98 1.9-3.0 2.2/4635=54...(23) QE TYR 54 - QD1 ILE 16 far 0 97 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4633 from cnoeabs.peaks (6.97, 0.26, 13.48 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 70 + QD1 ILE 16 OK 99 100 100 100 1.9-2.3 2.2/4779=58, 2.2/4634=42...(33) QE PHE 83 + QD1 ILE 16 OK 61 97 75 84 3.7-5.0 4838=31, 2.2/4636=20...(19) HZ PHE 83 - QD1 ILE 16 far 0 71 0 - 5.7-7.1 QE PHE 88 - QD1 ILE 16 far 0 73 0 - 6.9-8.6 HD21 ASN 52 - QD1 ILE 16 far 0 95 0 - 8.0-12.2 HZ PHE 88 - QD1 ILE 16 far 0 99 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (7.07, 0.26, 13.48 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 70 + QD1 ILE 16 OK 92 92 100 100 3.5-4.1 3.8/4779=62, 2.2/4633=57...(29) Violated in 0 structures by 0.00 A. Peak 4635 from cnoeabs.peaks (7.43, 0.26, 13.48 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 34 + QD1 ILE 16 OK 100 100 100 100 2.0-3.0 2.2/4632=82...(22) H ALA 76 - QD1 ILE 16 poor 18 92 20 - 5.3-6.9 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (7.55, 0.26, 13.48 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 83 + QD1 ILE 16 OK 98 100 100 99 3.3-4.4 6607/6493=57...(14) H ILE 80 + QD1 ILE 16 OK 85 85 100 100 3.1-4.6 3.7/6493=79, 6497=64...(20) H TYR 33 - QD1 ILE 16 far 0 76 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 4639 from cnoeabs.peaks (8.47, 5.18, 59.05 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: H ALA 98 + HA ILE 16 OK 100 100 100 100 1.9-2.6 6996=90, 457/4615=58...(17) H THR 15 + HA ILE 16 OK 39 83 50 94 5.0-5.3 3.0/4616=38, 4.0/4578=31...(11) Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (8.94, 1.86, 39.62 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: H SER 96 + HB ILE 16 OK 97 97 100 100 2.9-3.9 6941=93, 451/4583=73...(11) H VAL 18 + HB ILE 16 OK 86 100 90 95 5.0-6.0 636/4584=62, 4.6/27=54...(8) H PHE 70 - HB ILE 16 far 0 76 0 - 6.6-7.5 H ALA 66 - HB ILE 16 far 0 85 0 - 8.4-9.0 H PHE 70 - HB ILE 37 far 0 40 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (8.48, 1.86, 39.62 ppm; 4.89 A): 1 out of 8 assignments used, quality = 1.00: H ALA 98 + HB ILE 16 OK 100 100 100 100 4.1-4.9 7010=97, 7017/2.1=92...(12) H PHE 83 - HB ILE 37 far 3 63 5 - 6.4-7.6 H TRP 82 - HB ILE 37 far 0 54 0 - 6.8-7.6 H THR 15 - HB ILE 16 far 0 73 0 - 6.8-7.1 H PHE 83 - HB ILE 16 far 0 100 0 - 7.8-8.6 H TRP 82 - HB ILE 16 far 0 93 0 - 8.0-8.9 H ASP 71 - HB ILE 37 far 0 31 0 - 8.2-9.4 H ASP 72 - HB ILE 37 far 0 63 0 - 8.8-9.6 Violated in 1 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (8.10, 1.86, 39.62 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.93: H VAL 68 + HB ILE 16 OK 85 85 100 100 4.7-5.4 4637/4.0=71, 6143=67...(13) H ALA 79 + HB ILE 37 OK 51 51 100 100 4.4-5.1 6481/3.2=68, 6479/3.0=65...(22) H ALA 79 - HB ILE 16 far 5 90 5 - 6.4-7.4 H ILE 39 - HB ILE 37 far 0 57 0 - 6.6-6.9 H ASN 13 - HB ILE 16 far 0 96 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 4643 from cnoeabs.peaks (8.48, 0.83, 18.73 ppm; 4.27 A): 3 out of 11 assignments used, quality = 1.00: H ALA 98 + QG2 ILE 16 OK 100 100 100 100 2.9-3.7 7017=94, 6996/3.2=76...(18) H THR 15 + QG2 ILE 16 OK 70 73 100 96 4.1-4.6 3.0/4564=59, 4.6/620=51...(12) H TRP 82 + QG2 ILE 37 OK 38 48 80 99 5.2-5.9 6578/3.3=53...(14) H PHE 83 - QG2 ILE 37 poor 11 56 20 - 5.6-6.4 H ASP 72 - QG2 ILE 37 far 0 56 0 - 5.9-6.8 H ASP 71 - QG2 ILE 37 far 0 27 0 - 6.1-7.1 H TRP 82 - QG2 ILE 16 far 0 93 0 - 6.6-7.1 H PHE 83 - QG2 ILE 16 far 0 100 0 - 6.9-7.4 H ASP 72 - QG2 ILE 16 far 0 100 0 - 7.1-7.9 H ASP 71 - QG2 ILE 16 far 0 60 0 - 7.2-8.3 H THR 15 - QG2 ILE 37 far 0 34 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4644 from cnoeabs.peaks (8.09, 1.29, 26.04 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: H VAL 68 + HG12 ILE 16 OK 100 100 100 100 3.3-4.6 4645/1.8=85...(11) H ASN 13 - HG12 ILE 16 far 0 100 0 - 7.6-10.7 H SER 75 - HG12 ILE 16 far 0 63 0 - 7.9-10.6 H ILE 39 - HG12 ILE 16 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (8.09, 1.22, 26.04 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H VAL 68 + HG13 ILE 16 OK 100 100 100 100 2.6-3.6 4644/1.8=71, 4637/622=70...(13) H ASN 13 - HG13 ILE 16 far 0 100 0 - 8.8-11.5 H SER 75 - HG13 ILE 16 far 0 63 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (8.93, 0.26, 13.48 ppm; 4.73 A): 3 out of 4 assignments used, quality = 1.00: H VAL 18 + QD1 ILE 16 OK 100 100 100 100 3.7-5.7 636/4598=87, 4.6/31=49...(14) H SER 96 + QD1 ILE 16 OK 99 99 100 100 3.7-4.3 451/4599=89, 6946=81...(13) H PHE 70 + QD1 ILE 16 OK 59 63 100 95 5.1-5.9 4.6/4634=53, 4638/623=43...(9) H ALA 66 - QD1 ILE 16 far 0 93 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (8.10, 0.26, 13.48 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.99: H VAL 68 + QD1 ILE 16 OK 92 92 100 100 2.9-4.9 4.0/7057=69, 4645/2.1=65...(16) H ALA 79 + QD1 ILE 16 OK 83 83 100 100 4.0-5.5 2.9/6493=87, 6482=55...(14) H ASN 13 - QD1 ILE 16 far 0 99 0 - 7.0-9.9 H ILE 39 - QD1 ILE 16 far 0 92 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (8.08, 5.41, 55.05 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H VAL 68 + HA PHE 17 OK 100 100 100 100 3.4-4.3 6144=98, 311/4657=83...(15) Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (7.82, 2.82, 41.62 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.95: H THR 99 + HB2 PHE 17 OK 95 100 95 100 4.6-6.8 7019=100, 7020/1.8=96...(4) Violated in 13 structures by 0.31 A. Peak 4653 from cnoeabs.peaks (7.81, 2.71, 41.62 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: H THR 99 + HB3 PHE 17 OK 99 99 100 100 4.1-6.2 7020=98, 465/7006=93...(5) Violated in 3 structures by 0.13 A. Peak 4657 from cnoeabs.peaks (5.75, 5.41, 55.05 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + HA PHE 17 OK 100 100 100 100 2.0-2.7 6075=98, 3027/6081=56...(24) Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.37, 5.41, 55.05 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 98 + HA PHE 17 OK 99 99 100 100 4.3-5.2 2.1/4666=87, 7006/3.0=85...(15) Violated in 3 structures by 0.03 A. Peak 4660 from cnoeabs.peaks (4.11, 5.41, 55.05 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.99: HB THR 67 + HA PHE 17 OK 99 99 100 100 2.3-4.1 2.1/6081=99, 6077=98...(17) HB2 SER 96 - HA PHE 17 far 10 100 10 - 5.7-7.1 HB THR 15 - HA PHE 17 far 8 81 10 - 6.4-7.0 HA THR 99 - HA PHE 17 far 0 60 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (4.37, 2.82, 41.62 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 98 + HB2 PHE 17 OK 100 100 100 100 3.0-3.8 7005=98, 7006/1.8=80...(14) Violated in 0 structures by 0.00 A. Peak 4662 from cnoeabs.peaks (4.37, 2.71, 41.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 98 + HB3 PHE 17 OK 100 100 100 100 2.4-3.4 7006=100, 4661/1.8=69...(14) Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (1.83, 5.41, 55.05 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.95: HB3 GLU 65 + HA PHE 17 OK 80 97 90 91 5.7-6.8 4.4/6051=62...(5) HB ILE 16 + HA PHE 17 OK 73 73 100 100 4.6-4.9 27/2.9=69, 4721/4670=68...(16) HB2 LYS 94 - HA PHE 17 far 0 96 0 - 8.4-10.8 HB ILE 93 - HA PHE 17 far 0 68 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (1.63, 5.41, 55.05 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 18 + HA PHE 17 OK 99 99 100 100 4.5-4.8 634/33=86, 2.1/4670=81...(13) HG3 GLN 19 - HA PHE 17 far 9 90 10 - 5.7-8.9 Violated in 20 structures by 0.21 A. Peak 4665 from cnoeabs.peaks (1.45, 5.41, 55.05 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 67 + HA PHE 17 OK 100 100 100 100 1.9-2.9 6081=100, 3027/4657=54...(21) HG13 ILE 51 - HA PHE 17 far 0 89 0 - 7.4-10.1 HG3 LYS 94 - HA PHE 17 far 0 98 0 - 7.4-11.8 HG12 ILE 80 - HA PHE 17 far 0 100 0 - 7.6-8.9 HB ILE 51 - HA PHE 17 far 0 99 0 - 9.5-10.3 QB ALA 31 - HA PHE 17 far 0 95 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (1.26, 5.41, 55.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 98 + HA PHE 17 OK 97 97 100 100 2.6-3.4 7002=90, 7015/6081=73...(23) Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (1.17, 5.41, 55.05 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.90: QG2 THR 15 + HA PHE 17 OK 90 90 100 100 4.1-4.6 4570/6081=80...(9) HB2 LEU 21 - HA PHE 17 far 0 90 0 - 9.2-10.1 HB3 LEU 21 - HA PHE 17 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (0.97, 5.41, 55.05 ppm; 5.01 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 66 + HA PHE 17 OK 97 98 100 99 5.2-5.6 2.9/6051=76, 4.4/4657=70...(12) QG1 VAL 95 + HA PHE 17 OK 96 97 100 99 4.6-5.0 4671/2.9=74...(13) QD1 ILE 27 - HA PHE 17 far 0 81 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (0.85, 5.41, 55.05 ppm; 4.96 A): 3 out of 7 assignments used, quality = 0.98: QG2 ILE 16 + HA PHE 17 OK 83 83 100 100 5.5-5.6 4049/2.9=65, ~27=60...(17) QG1 VAL 18 + HA PHE 17 OK 83 83 100 100 5.4-5.5 2.1/4670=93, 2.1/4664=86...(9) QG1 VAL 30 + HA PHE 17 OK 33 98 50 67 6.2-6.9 6113/6144=24...(10) QG2 ILE 80 - HA PHE 17 far 0 99 0 - 6.9-7.8 QG2 VAL 30 - HA PHE 17 far 0 100 0 - 7.6-8.2 QD1 ILE 51 - HA PHE 17 far 0 78 0 - 7.8-8.7 QD2 LEU 62 - HA PHE 17 far 0 96 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (0.67, 5.41, 55.05 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + HA PHE 17 OK 100 100 100 100 3.5-3.9 636/33=78, 4704=74...(16) Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (1.45, 2.82, 41.62 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 67 + HB2 PHE 17 OK 99 99 100 100 2.4-4.8 6088=99, 6066/2.4=91...(20) HG3 LYS 94 - HB2 PHE 17 far 5 100 5 - 5.9-12.1 HG12 ILE 80 - HB2 PHE 17 far 0 99 0 - 7.5-8.8 Violated in 5 structures by 0.04 A. Peak 4675 from cnoeabs.peaks (1.26, 2.82, 41.62 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 98 + HB2 PHE 17 OK 100 100 100 100 2.1-3.9 7007=96, 4677/1.8=79...(17) HG12 ILE 16 - HB2 PHE 17 far 0 73 0 - 5.6-7.8 Violated in 1 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (1.45, 2.71, 41.62 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 67 + HB3 PHE 17 OK 100 100 100 100 2.1-3.7 6089=98, 6066/2.4=90...(18) HG3 LYS 94 - HB3 PHE 17 far 0 98 0 - 7.6-12.4 HG12 ILE 80 - HB3 PHE 17 far 0 100 0 - 7.7-9.8 HG13 ILE 51 - HB3 PHE 17 far 0 89 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (1.26, 2.71, 41.62 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 98 + HB3 PHE 17 OK 100 100 100 100 1.9-2.9 7008=76, 2.1/7006=70...(17) HG12 ILE 16 - HB3 PHE 17 far 0 73 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 4678 from cnoeabs.peaks (1.46, 7.11, 131.38 ppm; 4.45 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 67 + QD PHE 17 OK 99 99 100 100 1.9-2.6 6066=100, 6089/2.4=81...(14) HG3 LYS 94 - QD PHE 17 lone 5 91 45 11 4.6-9.6 ~7064=4, 4683/2.2=4, ~4786=3 HG12 ILE 80 - QD PHE 17 far 0 99 0 - 8.1-9.5 HG13 ILE 51 - QD PHE 17 far 0 76 0 - 8.2-10.9 HG3 LYS 63 - QD PHE 17 far 0 76 0 - 8.8-10.9 HB ILE 51 - QD PHE 17 far 0 99 0 - 9.2-10.6 HG2 LYS 63 - QD PHE 17 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4682 from cnoeabs.peaks (1.97, 7.02, 131.06 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.99: HG2 GLN 19 + QE PHE 17 OK 93 93 100 100 3.1-5.7 ~4790=55, ~4744=47...(19) HB2 GLU 65 + QE PHE 17 OK 93 93 100 100 2.0-4.2 1.8/4786=66, ~4789=54...(21) HB VAL 95 - QE PHE 17 far 0 54 0 - 7.7-9.8 HB VAL 25 - QE PHE 17 far 0 74 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (1.45, 7.02, 131.06 ppm; 5.44 A): 1 out of 7 assignments used, quality = 0.93: QG2 THR 67 + QE PHE 17 OK 93 93 100 100 2.8-4.4 6066/2.2=100...(15) HG3 LYS 94 - QE PHE 17 lone 7 89 55 15 4.4-9.5 2.9/7064=9, 4678/2.2=4 HG3 LYS 63 - QE PHE 17 far 4 78 5 - 6.9-8.8 HG2 LYS 63 - QE PHE 17 far 0 78 0 - 7.5-8.4 HG13 ILE 51 - QE PHE 17 far 0 78 0 - 9.4-12.2 HB ILE 51 - QE PHE 17 far 0 91 0 - 9.5-11.5 HG12 ILE 80 - QE PHE 17 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4686 from cnoeabs.peaks (6.87, 1.64, 34.49 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 34 + HB VAL 18 OK 99 99 100 100 3.4-4.3 4690/2.1=95, ~4830=69...(20) HZ PHE 34 + HB VAL 18 OK 89 89 100 100 3.0-4.4 4830/2.1=83, ~4690=67...(21) QE TYR 54 - HB VAL 18 far 0 71 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (8.48, 0.87, 22.07 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.97: H LEU 21 + QG1 VAL 18 OK 95 97 100 98 3.4-4.2 653/4717=69...(10) H ILE 93 + QG1 VAL 18 OK 48 76 65 98 5.5-6.4 4.0/6844=66, 3.0/4702=61...(6) H PHE 83 - QG1 VAL 18 far 0 100 0 - 6.3-7.7 H TRP 82 - QG1 VAL 18 far 0 93 0 - 7.9-9.2 H ALA 98 - QG1 VAL 18 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (8.35, 0.87, 22.07 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.99: H LYS 94 + QG1 VAL 18 OK 99 99 100 100 2.9-3.9 6855=99, 6868/43=74...(15) H GLY 64 - QG1 VAL 18 far 0 89 0 - 7.6-8.7 H ASN 52 - QG1 VAL 18 far 0 87 0 - 8.0-8.5 H LYS 35 - QG1 VAL 18 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (6.88, 0.87, 22.07 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QG1 VAL 18 OK 98 100 100 98 2.0-3.3 4690/2.1=55...(19) HZ PHE 34 + QG1 VAL 18 OK 96 98 100 98 1.9-2.4 4830/2.1=55...(19) Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (8.08, 0.67, 21.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: H VAL 68 + QG2 VAL 18 OK 100 100 100 100 3.1-4.5 311/6106=73...(16) H ASN 13 - QG2 VAL 18 far 0 97 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 4692 from cnoeabs.peaks (7.42, 0.67, 21.30 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 34 + QG2 VAL 18 OK 100 100 100 100 3.5-4.0 2.2/4690=97...(19) H ALA 76 - QG2 VAL 18 far 0 85 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (6.96, 0.67, 21.30 ppm; 4.58 A): 3 out of 6 assignments used, quality = 0.99: QE PHE 70 + QG2 VAL 18 OK 97 100 100 97 4.1-4.8 4633/4598=49...(13) QE PHE 83 + QG2 VAL 18 OK 54 85 95 68 5.0-6.1 4838/4598=31...(8) QE PHE 88 + QG2 VAL 18 OK 40 90 55 81 5.1-7.3 4697/2.1=54, ~4696=21...(8) HZ PHE 88 - QG2 VAL 18 far 0 92 0 - 6.4-8.4 HZ PHE 83 - QG2 VAL 18 far 0 89 0 - 6.9-8.1 HD21 ASN 52 - QG2 VAL 18 far 0 81 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (6.89, 0.67, 21.30 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 34 + QG2 VAL 18 OK 99 100 100 99 1.9-2.3 4830=77, 2.2/4690=57...(21) QE PHE 34 + QG2 VAL 18 OK 99 99 100 99 1.8-2.7 4690=74, 2.2/4830=56...(22) Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (6.21, 0.87, 22.07 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QG1 VAL 18 OK 99 99 100 99 4.0-5.1 4749/4717=88...(9) QE TYR 33 + QG1 VAL 18 OK 95 97 100 97 3.1-6.1 5161/6852=86...(9) Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (6.97, 0.87, 22.07 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.71: QE PHE 88 + QG1 VAL 18 OK 62 81 100 77 4.3-5.8 4752/4717=38...(7) HZ PHE 88 + QG1 VAL 18 OK 24 97 30 82 5.5-7.0 4853/4717=57...(7) QE PHE 83 - QG1 VAL 18 far 5 93 5 - 6.0-6.8 QE PHE 70 - QG1 VAL 18 far 0 100 0 - 6.1-6.8 HZ PHE 83 - QG1 VAL 18 far 0 78 0 - 7.7-8.7 HD21 ASN 52 - QG1 VAL 18 far 0 90 0 - 9.0-12.0 Violated in 17 structures by 0.35 A. Peak 4700 from cnoeabs.peaks (5.41, 1.64, 34.49 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 17 + HB VAL 18 OK 100 100 100 100 4.5-4.8 4664=99, 33/634=97...(13) Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (5.50, 1.64, 34.49 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 65 + HB VAL 18 OK 94 95 100 100 4.4-5.2 4703/2.1=95...(7) Violated in 0 structures by 0.00 A. Peak 4702 from cnoeabs.peaks (5.13, 0.87, 22.07 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 93 + QG1 VAL 18 OK 93 93 100 100 4.1-5.1 3.0/6844=85, 431/6855=76...(10) Violated in 13 structures by 0.08 A. Peak 4703 from cnoeabs.peaks (5.50, 0.87, 22.07 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.95: HA GLU 65 + QG1 VAL 18 OK 95 98 100 96 3.9-4.9 4701/2.1=57...(6) Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (5.40, 0.67, 21.30 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 17 + QG2 VAL 18 OK 100 100 100 100 3.5-3.9 4670=100, 33/636=88...(16) Violated in 0 structures by 0.00 A. Peak 4705 from cnoeabs.peaks (5.18, 0.67, 21.30 ppm; 5.28 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 16 + QG2 VAL 18 OK 99 99 100 100 4.9-5.2 3.2/4587=85, 3.0/4721=84...(10) HA LYS 94 + QG2 VAL 18 OK 95 96 100 99 5.7-6.7 6858/6907=78, ~6855=62...(8) HA ILE 93 - QG2 VAL 18 far 3 57 5 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (5.75, 0.67, 21.30 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + QG2 VAL 18 OK 100 100 100 100 3.0-4.3 6106=100, 4698/636=79...(16) Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (0.28, 1.64, 34.49 ppm; 3.60 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + HB VAL 18 OK 100 100 100 100 2.3-3.1 4811=96, ~4717=43...(22) QG2 VAL 68 + HB VAL 18 OK 88 97 100 92 3.4-4.2 ~6122=28, 6129=25...(18) QD1 ILE 16 + HB VAL 18 OK 43 63 70 98 3.8-5.5 4598/2.1=45, ~4723=36...(20) Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (-0.19, 1.64, 34.49 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + HB VAL 18 OK 100 100 100 100 2.1-3.0 4717/2.1=99, 2.1/4811=97...(20) QD1 ILE 80 - HB VAL 18 far 0 97 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (0.96, 1.64, 34.49 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 66 + HB VAL 18 OK 98 100 100 99 3.4-4.0 4821/4811=57, 6036=48...(19) QG1 VAL 95 + HB VAL 18 OK 90 90 100 99 4.0-4.5 6912/2.1=46, ~6907=46...(22) QD1 ILE 27 - HB VAL 18 far 0 90 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (1.10, 0.87, 22.07 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 95 + QG1 VAL 18 OK 100 100 100 100 1.9-2.5 6907/2.1=59, 6905=56...(28) HG LEU 21 + QG1 VAL 18 OK 97 100 100 97 2.1-3.3 2.1/4717=58, ~4811=26...(19) QG2 THR 99 - QG1 VAL 18 far 0 89 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4716 from cnoeabs.peaks (0.28, 0.87, 22.07 ppm; 3.19 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + QG1 VAL 18 OK 99 100 100 99 2.7-3.3 2.1/4717=63, 4811/2.1=52...(25) QG2 VAL 68 + QG1 VAL 18 OK 73 92 100 79 3.8-4.7 ~6122=21, 4712/2.1=20...(14) QD1 ILE 16 + QG1 VAL 18 OK 66 73 95 95 3.9-4.7 4598/2.1=45, ~4723=28...(18) Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (-0.19, 0.87, 22.07 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 21 + QG1 VAL 18 OK 98 99 100 99 1.7-2.0 6850/6852=36...(25) QD1 ILE 80 - QG1 VAL 18 far 0 92 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.09, 1.64, 34.49 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HB VAL 18 OK 98 98 100 100 4.1-5.0 6907/2.1=94, 6905/2.1=54...(18) HG LEU 21 + HB VAL 18 OK 94 95 100 100 3.3-4.1 2.1/4811=91, ~4717=65...(14) Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.52, 0.87, 22.07 ppm; 4.42 A): 2 out of 8 assignments used, quality = 1.00: HG13 ILE 93 + QG1 VAL 18 OK 100 100 100 100 3.5-4.4 2.1/6852=93, 3.0/6844=78...(10) HB3 LYS 94 + QG1 VAL 18 OK 73 81 100 90 4.7-5.9 4.0/6855=57, 6872/43=44...(6) HG2 LYS 94 - QG1 VAL 18 far 0 97 0 - 6.0-7.4 HG2 LYS 86 - QG1 VAL 18 far 0 81 0 - 7.5-8.5 HG LEU 53 - QG1 VAL 18 far 0 89 0 - 8.5-9.4 HB3 LYS 63 - QG1 VAL 18 far 0 95 0 - 8.6-9.9 HD2 LYS 86 - QG1 VAL 18 far 0 68 0 - 8.9-10.1 HB3 LEU 62 - QG1 VAL 18 far 0 97 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (1.81, 0.87, 22.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 93 + QG1 VAL 18 OK 100 100 100 100 2.4-3.3 6844=100, 3.2/6852=60...(16) HB2 LYS 94 - QG1 VAL 18 poor 18 92 20 - 4.8-6.1 HB3 GLU 65 - QG1 VAL 18 poor 18 89 20 - 4.9-6.5 HG2 GLU 87 - QG1 VAL 18 far 0 99 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (1.84, 0.67, 21.30 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.83: HB ILE 16 + QG2 VAL 18 OK 83 83 100 100 3.3-4.0 2.1/4587=79, 4584=78...(21) HB3 GLU 65 - QG2 VAL 18 far 0 93 0 - 6.0-7.3 HB2 LYS 94 - QG2 VAL 18 far 0 90 0 - 6.0-7.6 HB ILE 37 - QG2 VAL 18 far 0 89 0 - 7.5-7.9 HD3 LYS 77 - QG2 VAL 18 far 0 60 0 - 9.1-11.4 HB2 PRO 92 - QG2 VAL 18 far 0 60 0 - 9.7-10.7 HB ILE 27 - QG2 VAL 18 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (1.32, 0.67, 21.30 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 4723 from cnoeabs.peaks (1.22, 0.67, 21.30 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 16 + QG2 VAL 18 OK 99 99 100 100 2.3-3.8 2.1/4598=84, 4592=78...(19) HG3 LYS 86 - QG2 VAL 18 far 0 71 0 - 8.4-9.5 HB3 LYS 41 - QG2 VAL 18 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (1.09, 0.67, 21.30 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 95 + QG2 VAL 18 OK 100 100 100 100 1.9-3.2 6907=98, 2.1/6912=45...(24) HG LEU 21 + QG2 VAL 18 OK 48 98 50 98 4.5-5.3 ~4717=38, 4715/2.1=37...(16) QG2 THR 99 - QG2 VAL 18 far 0 95 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (0.28, 0.67, 21.30 ppm; 2.98 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + QG2 VAL 18 OK 95 99 100 96 3.5-4.3 4811/2.1=45, ~4717=28...(20) QD1 ILE 16 + QG2 VAL 18 OK 85 85 100 100 1.8-2.9 4598=72, 2.1/4723=41...(28) QG2 VAL 68 + QG2 VAL 18 OK 75 83 100 90 2.0-3.2 2.1/6122=22...(21) Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (0.01, 0.67, 21.30 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QG2 VAL 18 OK 100 100 100 100 3.9-5.0 4596/4598=87...(18) Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (-0.18, 0.67, 21.30 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QG2 VAL 18 OK 99 99 100 100 3.0-3.5 4717/2.1=79, 4713/2.1=54...(19) QD1 ILE 80 + QG2 VAL 18 OK 99 100 100 99 4.8-5.6 4586/4587=57...(11) Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (1.53, 2.11, 33.99 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 94 + HB2 GLN 19 OK 100 100 100 100 3.0-4.9 6866=77, 1.8/6865=67...(8) HG2 LYS 94 - HB2 GLN 19 poor 18 60 30 - 4.5-6.8 HB3 LYS 63 - HB2 GLN 19 far 0 99 0 - 5.7-9.1 HG13 ILE 93 - HB2 GLN 19 far 0 93 0 - 6.5-8.5 HB3 LEU 62 - HB2 GLN 19 far 0 98 0 - 9.1-11.0 Violated in 10 structures by 0.34 A. Peak 4733 from cnoeabs.peaks (1.53, 1.76, 33.99 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.98: HB3 LYS 94 + HB3 GLN 19 OK 97 100 100 97 2.0-4.1 4732/1.8=68, ~6865=43...(6) HG2 LYS 94 + HB3 GLN 19 OK 39 60 75 87 3.7-5.9 ~4732=34, ~6866=33...(6) HG13 ILE 93 - HB3 GLN 19 far 0 93 0 - 5.7-8.2 HB3 LYS 63 - HB3 GLN 19 far 0 99 0 - 7.3-10.2 Violated in 7 structures by 0.05 A. Peak 4734 from cnoeabs.peaks (1.54, 1.97, 35.05 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.89: HB3 LYS 94 + HG2 GLN 19 OK 89 100 90 99 2.0-6.5 4732/3.0=82, 4733/3.0=61...(6) HB3 LYS 63 - HG2 GLN 19 far 15 98 15 - 5.6-9.7 HG13 ILE 93 - HG2 GLN 19 lone 4 89 30 17 5.7-9.5 4731/641=16 HB3 LEU 62 - HG2 GLN 19 far 0 96 0 - 8.9-11.8 Violated in 10 structures by 0.41 A. Peak 4737 from cnoeabs.peaks (3.74, 2.11, 33.99 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 20 + HB2 GLN 19 OK 100 100 100 100 3.9-5.2 4756=99, 2.9/4064=86...(11) HA2 GLY 64 - HB2 GLN 19 poor 16 100 25 66 5.9-7.8 7112/4064=58, 3.6/898=14 Violated in 2 structures by 0.01 A. Peak 4738 from cnoeabs.peaks (5.51, 1.97, 35.05 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 65 + HG2 GLN 19 OK 100 100 100 100 2.7-6.1 6005/4.1=76, 4739/3.0=66...(19) Violated in 10 structures by 0.25 A. Peak 4739 from cnoeabs.peaks (5.52, 2.11, 33.99 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 65 + HB2 GLN 19 OK 100 100 100 100 3.4-5.1 6005/2.9=93...(17) Violated in 1 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (4.95, 1.76, 33.99 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.96: HA VAL 18 + HB3 GLN 19 OK 91 96 100 95 4.0-4.5 4059/640=90...(4) HA VAL 95 + HB3 GLN 19 OK 56 92 100 61 4.2-5.6 41/640=39, 6861/4748=25 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (5.18, 1.76, 33.99 ppm; 5.57 A): 1 out of 2 assignments used, quality = 0.97: HA LYS 94 + HB3 GLN 19 OK 97 97 100 100 4.4-6.5 3.0/4748=83, ~4732=72...(10) HA ILE 16 - HB3 GLN 19 far 0 100 0 - 9.8-11.0 Violated in 9 structures by 0.25 A. Peak 4743 from cnoeabs.peaks (7.13, 1.97, 35.05 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.82: QD PHE 17 + HG2 GLN 19 OK 64 78 85 97 4.2-6.8 4744/1.8=60, 2.2/4785=44...(9) H GLU 65 + HG2 GLN 19 OK 50 92 55 98 4.6-8.0 3.0/4738=71, ~4739=41...(12) Violated in 9 structures by 0.36 A. Peak 4744 from cnoeabs.peaks (7.11, 1.65, 35.05 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 17 + HG3 GLN 19 OK 99 100 100 99 3.9-6.3 4538/4790=66, 4792=51...(11) Violated in 8 structures by 0.27 A. Peak 4747 from cnoeabs.peaks (8.35, 2.11, 33.99 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: H LYS 94 + HB2 GLN 19 OK 100 100 100 100 3.3-5.3 6857=88, 4748/1.8=80...(7) H GLY 64 - HB2 GLN 19 far 0 83 0 - 6.9-8.9 Violated in 7 structures by 0.07 A. Peak 4748 from cnoeabs.peaks (8.35, 1.76, 33.99 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H LYS 94 + HB3 GLN 19 OK 100 100 100 100 2.5-4.7 6868/640=83, 6857/1.8=83...(7) H GLY 64 - HB3 GLN 19 far 0 73 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (2.92, 3.74, 45.08 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.34: HB2 ASN 91 + HA2 GLY 20 OK 34 92 100 37 4.9-6.7 6775/4759=31, 6779/4068=7 HB3 ASN 91 - HA2 GLY 20 poor 19 93 20 - 5.6-7.5 Violated in 18 structures by 1.00 A. Peak 4756 from cnoeabs.peaks (2.11, 3.74, 45.08 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLN 19 + HA2 GLY 20 OK 100 100 100 100 3.9-5.2 4064/2.9=85, 4737=83...(11) HG3 GLU 65 - HA2 GLY 20 poor 16 65 25 - 5.9-8.3 Violated in 2 structures by 0.01 A. Peak 4757 from cnoeabs.peaks (1.81, 3.74, 45.08 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 93 + HA2 GLY 20 OK 100 100 100 100 3.1-5.6 2.1/4759=88, 3.0/4765=80...(12) HB2 LYS 94 + HA2 GLY 20 OK 51 90 70 81 5.4-7.6 4.0/4770=57...(4) HB3 GLU 65 - HA2 GLY 20 far 0 87 0 - 6.7-8.7 HG2 GLU 87 - HA2 GLY 20 far 0 99 0 - 7.5-11.5 Violated in 3 structures by 0.03 A. Peak 4759 from cnoeabs.peaks (0.72, 3.74, 45.08 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 93 + HA2 GLY 20 OK 100 100 100 100 2.0-3.9 6820/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (1.79, 4.53, 45.08 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.92: HB ILE 93 + HA3 GLY 20 OK 92 92 100 100 3.1-5.0 2.1/4762=95, 3.0/4766=91...(10) HB2 LYS 94 - HA3 GLY 20 poor 12 60 20 - 5.7-7.5 HG2 GLU 87 - HA3 GLY 20 far 0 99 0 - 7.0-12.2 Violated in 0 structures by 0.00 A. Peak 4762 from cnoeabs.peaks (0.71, 4.53, 45.08 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 93 + HA3 GLY 20 OK 99 99 100 100 1.9-3.7 6820=94, 4759/1.8=72...(11) Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (5.15, 3.74, 45.08 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 93 + HA2 GLY 20 OK 100 100 100 100 2.0-4.0 4766/1.8=82, 6830=78...(13) Violated in 1 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (5.15, 4.53, 45.08 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 93 + HA3 GLY 20 OK 99 100 100 99 2.2-4.1 6829=70, 4765/1.8=67...(11) Violated in 16 structures by 0.19 A. Peak 4769 from cnoeabs.peaks (7.99, 4.53, 45.08 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.92: H GLY 22 + HA3 GLY 20 OK 92 100 100 93 3.5-5.6 56/3.6=73, 4846/2.9=66 H LYS 63 - HA3 GLY 20 far 0 100 0 - 8.5-11.1 H LYS 86 - HA3 GLY 20 far 0 85 0 - 8.7-10.6 Violated in 11 structures by 0.17 A. Peak 4770 from cnoeabs.peaks (8.34, 3.74, 45.08 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.94: H LYS 94 + HA2 GLY 20 OK 94 95 100 100 3.1-5.3 6859=90, 4771/1.8=84...(9) H GLY 64 - HA2 GLY 20 far 0 97 0 - 6.8-8.8 Violated in 4 structures by 0.10 A. Peak 4771 from cnoeabs.peaks (8.35, 4.53, 45.08 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.98: H LYS 94 + HA3 GLY 20 OK 98 98 100 100 3.5-5.1 6860=95, 431/4766=76...(6) H GLY 64 - HA3 GLY 20 far 0 92 0 - 6.6-9.2 Violated in 16 structures by 0.40 A. Peak 4773 from cnoeabs.peaks (8.21, 1.15, 42.22 ppm; 5.58 A): 2 out of 4 assignments used, quality = 1.00: H GLY 20 + HB3 LEU 21 OK 100 100 100 100 4.6-6.4 1072/4.0=92, 4750/3.1=82...(8) H GLY 20 + HB2 LEU 21 OK 100 100 100 100 4.4-5.9 1072/4.0=92, 4750/3.1=82...(8) H SER 29 - HB3 LEU 21 far 0 93 0 - 7.5-10.1 H SER 29 - HB2 LEU 21 far 0 93 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (8.21, 1.10, 26.05 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: H GLY 20 + HG LEU 21 OK 100 100 100 100 3.4-4.1 1072/652=98, 4750/2.1=89...(11) Violated in 0 structures by 0.00 A. Peak 4776 from cnoeabs.peaks (6.96, -0.19, 21.31 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 88 + QD2 LEU 21 OK 93 93 100 100 2.1-3.8 2.2/4749=77, 4752=58...(25) HZ PHE 88 + QD2 LEU 21 OK 89 89 100 100 3.1-4.6 4853=56, 4629/4749=56...(22) QE PHE 83 - QD2 LEU 21 far 0 81 0 - 6.5-7.6 QE PHE 70 - QD2 LEU 21 far 0 100 0 - 6.9-7.7 HZ PHE 83 - QD2 LEU 21 far 0 92 0 - 8.1-9.4 HD21 ASN 52 - QD2 LEU 21 far 0 76 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 4777 from cnoeabs.peaks (6.88, -0.19, 21.31 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QD2 LEU 21 OK 100 100 100 100 2.6-3.6 4692=61, 4833/6850=52...(24) HZ PHE 34 + QD2 LEU 21 OK 95 96 100 100 2.7-4.4 4832=52, 2.2/4692=50...(24) Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (6.22, -0.19, 21.31 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QD2 LEU 21 OK 100 100 100 100 2.0-3.7 4749=100, 2.5/6719=57...(25) QE TYR 33 + QD2 LEU 21 OK 61 100 65 94 3.6-6.6 5161/6850=50...(14) Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (6.93, 3.69, 55.38 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.78: QE PHE 88 + HA LEU 21 OK 78 78 100 100 2.6-4.6 2.2/4780=94, 4.4/4799=60...(10) Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (6.21, 3.69, 55.38 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 88 + HA LEU 21 OK 100 100 100 100 2.0-3.5 4741=95, 4749/1443=62...(12) QE TYR 33 - HA LEU 21 far 0 99 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (8.22, 0.28, 26.05 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.99: H GLY 20 + QD1 LEU 21 OK 99 99 100 100 4.4-4.9 4750=99, 1072/1473=83...(16) H SER 29 - QD1 LEU 21 far 0 97 0 - 6.7-8.1 H GLU 87 - QD1 LEU 21 far 0 68 0 - 10.0-11.0 Violated in 14 structures by 0.05 A. Peak 4782 from cnoeabs.peaks (8.36, 0.28, 26.05 ppm; 5.18 A): 3 out of 4 assignments used, quality = 1.00: H ASN 52 + QD1 LEU 21 OK 97 99 100 98 5.9-6.3 5765/4824=59...(9) H LYS 94 + QD1 LEU 21 OK 87 100 90 97 5.9-6.8 433/6847=69...(6) H GLY 64 + QD1 LEU 21 OK 65 65 100 100 4.6-6.0 3.0/5993=70, 3.0/5996=60...(16) H LYS 35 - QD1 LEU 21 far 0 96 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (8.92, 0.28, 26.05 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: H ALA 66 + QD1 LEU 21 OK 100 100 100 100 2.3-3.3 6034=90, 2.9/4821=84...(23) H VAL 18 + QD1 LEU 21 OK 83 85 100 97 3.9-4.6 3.9/4811=59, 4707=29...(15) H SER 96 - QD1 LEU 21 far 0 97 0 - 7.3-8.1 H ASP 56 - QD1 LEU 21 far 0 71 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (7.16, 0.28, 26.05 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.99: QD TYR 54 + QD1 LEU 21 OK 95 97 100 98 4.8-6.2 4706/4821=76...(11) H GLU 65 + QD1 LEU 21 OK 88 89 100 100 3.5-5.0 3.0/4791=82, 3.6/5993=61...(14) Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (6.97, 0.28, 26.05 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: HZ PHE 88 + QD1 LEU 21 OK 99 99 100 100 3.4-5.6 4853/2.1=74, 4854/2.1=70...(20) QE PHE 88 + QD1 LEU 21 OK 76 76 100 100 3.0-5.1 ~4749=62, ~4853=51...(24) QE PHE 70 - QD1 LEU 21 far 0 100 0 - 7.2-8.3 HD21 ASN 52 - QD1 LEU 21 far 0 93 0 - 7.2-9.7 QE PHE 83 - QD1 LEU 21 far 0 96 0 - 7.7-9.6 HD21 ASN 24 - QD1 LEU 21 far 0 76 0 - 9.0-11.3 HZ PHE 83 - QD1 LEU 21 far 0 73 0 - 9.5-11.7 Violated in 1 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (6.87, 0.28, 26.05 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 34 + QD1 LEU 21 OK 99 100 100 100 3.4-5.2 4692/2.1=63, ~4832=46...(21) HZ PHE 34 + QD1 LEU 21 OK 85 90 95 100 3.8-6.1 4832/2.1=59, ~4692=42...(21) QE TYR 54 - QD1 LEU 21 far 7 68 10 - 5.9-7.3 Violated in 1 structures by 0.01 A. Peak 4787 from cnoeabs.peaks (6.19, 0.28, 26.05 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.84: QD PHE 88 + QD1 LEU 21 OK 78 78 100 100 4.2-5.5 6723/2.1=74, ~6719=69...(25) QE TYR 33 + QD1 LEU 21 OK 28 68 50 83 5.6-8.9 5162/6847=28...(13) Violated in 1 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (4.12, 3.69, 55.38 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.96: HA3 GLY 22 + HA LEU 21 OK 94 96 100 99 4.5-4.6 3.0/57=91, ~56=46...(7) HA VAL 25 + HA LEU 21 OK 25 60 45 93 6.1-6.6 3.2/4814=47, ~4901=22...(13) HA GLU 23 - HA LEU 21 far 0 99 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 4790 from cnoeabs.peaks (4.23, 1.16, 42.22 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.99: HA3 GLY 64 + HB2 LEU 21 OK 97 97 100 100 3.0-6.2 5988=97, 3.0/5989=63...(17) HA3 GLY 64 + HB3 LEU 21 OK 78 97 80 100 3.8-6.4 5988/1.8=91, 5996/3.1=60...(17) HA TYR 33 - HB3 LEU 21 far 0 60 0 - 9.3-12.4 HA TYR 33 - HB2 LEU 21 far 0 60 0 - 9.9-12.6 HA VAL 68 - HB3 LEU 21 far 0 90 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (5.52, 0.28, 26.05 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 65 + QD1 LEU 21 OK 97 97 100 100 2.2-3.4 6001=94, 302/6034=57...(15) HA THR 15 - QD1 LEU 21 far 0 93 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (5.60, 0.28, 26.05 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: HA ALA 66 + QD1 LEU 21 OK 97 97 100 100 3.6-4.4 2.1/4821=100...(15) Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (4.24, 0.28, 26.05 ppm; 5.29 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 64 + QD1 LEU 21 OK 100 100 100 100 4.1-5.8 5988/3.1=88, 1.8/5993=85...(19) HA VAL 68 + QD1 LEU 21 OK 57 99 75 78 6.2-6.9 5717/5753=37...(7) HA ALA 79 - QD1 LEU 21 far 0 57 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 4795 from cnoeabs.peaks (5.16, -0.19, 21.31 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 93 + QD2 LEU 21 OK 97 97 100 100 4.7-5.8 3.2/4820=96, 3.0/6843=78...(12) HA ILE 16 - QD2 LEU 21 far 0 71 0 - 8.7-9.4 Violated in 9 structures by 0.14 A. Peak 4799 from cnoeabs.peaks (2.89, 3.69, 55.38 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.83: HB3 PHE 88 + HA LEU 21 OK 83 83 100 100 2.9-5.2 2.5/4780=78...(9) HB2 ASN 91 - HA LEU 21 far 13 85 15 - 5.0-8.0 HB3 ASN 91 - HA LEU 21 far 0 83 0 - 6.3-7.9 HB2 ASN 24 - HA LEU 21 far 0 85 0 - 8.6-9.9 Violated in 7 structures by 0.15 A. Peak 4800 from cnoeabs.peaks (2.16, 3.69, 55.38 ppm; 5.68 A): 1 out of 4 assignments used, quality = 0.85: HB2 PHE 88 + HA LEU 21 OK 85 85 100 100 2.6-3.8 1.8/4799=99, 2.5/4780=98...(9) HG3 GLU 65 - HA LEU 21 far 0 78 0 - 7.2-9.0 HB3 PRO 92 - HA LEU 21 far 0 97 0 - 9.0-10.1 HG3 PRO 92 - HA LEU 21 far 0 92 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (1.99, 1.15, 42.22 ppm; 4.65 A): 2 out of 8 assignments used, quality = 1.00: HB VAL 25 + HB3 LEU 21 OK 100 100 100 100 2.5-3.3 4908/3.1=61, ~4911=51...(27) HB VAL 25 + HB2 LEU 21 OK 100 100 100 100 2.6-3.4 4908/3.1=61, ~4911=51...(27) HB2 GLU 65 - HB3 LEU 21 far 9 95 10 - 6.0-8.3 HB2 GLU 65 - HB2 LEU 21 far 9 94 10 - 6.0-7.6 HG2 GLN 19 - HB2 LEU 21 far 0 92 0 - 6.5-9.6 HG2 GLN 19 - HB3 LEU 21 far 0 92 0 - 7.1-9.8 HB2 GLU 23 - HB2 LEU 21 far 0 92 0 - 8.3-9.6 HB2 GLU 23 - HB3 LEU 21 far 0 92 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (2.87, -0.19, 21.31 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 88 + QD2 LEU 21 OK 100 100 100 100 2.8-4.5 6719=100, 2.5/4749=78...(16) Violated in 7 structures by 0.04 A. Peak 4804 from cnoeabs.peaks (2.18, -0.19, 21.31 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: HB2 PHE 88 + QD2 LEU 21 OK 100 100 100 100 3.1-4.2 6720=97, 2.5/4749=80...(15) HB VAL 30 + QD2 LEU 21 OK 90 90 100 100 4.5-5.5 2.1/5108=83, 2.1/5111=52...(17) HG2 GLU 65 - QD2 LEU 21 far 9 90 10 - 5.8-7.5 HG3 GLU 87 - QD2 LEU 21 far 0 81 0 - 8.2-9.8 HB3 PRO 92 - QD2 LEU 21 far 0 99 0 - 8.5-9.8 HG3 PRO 92 - QD2 LEU 21 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (1.99, -0.19, 21.31 ppm; 5.21 A): 3 out of 6 assignments used, quality = 1.00: HB VAL 25 + QD2 LEU 21 OK 100 100 100 100 4.0-4.9 4908/2.1=86, 2.1/4912=82...(21) HG2 GLN 19 + QD2 LEU 21 OK 58 92 85 74 5.3-7.5 5.2/4729=43...(5) HB2 GLU 65 + QD2 LEU 21 OK 36 95 40 95 5.6-7.5 ~6001=58, ~4791=58...(8) HG2 PRO 49 - QD2 LEU 21 far 0 95 0 - 9.0-10.4 HB3 GLU 28 - QD2 LEU 21 far 0 96 0 - 9.8-10.9 HB2 GLU 23 - QD2 LEU 21 far 0 92 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (1.79, -0.19, 21.31 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.93: HB ILE 93 + QD2 LEU 21 OK 93 93 100 100 2.8-4.0 2.1/4820=100, 6843=90...(18) HB2 LYS 94 - QD2 LEU 21 far 0 63 0 - 6.7-8.2 HG2 GLU 87 - QD2 LEU 21 far 0 99 0 - 8.1-9.3 HG LEU 62 - QD2 LEU 21 far 0 89 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 4807 from cnoeabs.peaks (1.64, -0.19, 21.31 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 18 + QD2 LEU 21 OK 100 100 100 100 2.1-3.0 4713=100, 2.1/4717=98...(20) HG3 GLN 19 - QD2 LEU 21 poor 19 98 25 76 5.3-7.4 1424/4729=43, 50/4751=37...(4) HG12 ILE 27 - QD2 LEU 21 far 0 83 0 - 8.0-9.4 HG12 ILE 40 - QD2 LEU 21 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.peaks (3.76, 0.28, 26.05 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: HA2 GLY 64 + QD1 LEU 21 OK 88 89 100 100 3.6-5.6 5993=50, 1.8/5996=48...(18) HA VAL 30 + QD1 LEU 21 OK 87 92 95 99 3.9-5.7 5105/2.1=42, 3.2/5107=39...(23) HA2 GLY 20 - QD1 LEU 21 far 4 71 5 - 5.7-6.2 HA2 GLY 22 - QD1 LEU 21 far 0 93 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (2.18, 0.28, 26.05 ppm; 5.20 A): 3 out of 3 assignments used, quality = 1.00: HB2 PHE 88 + QD1 LEU 21 OK 100 100 100 100 5.5-6.6 6720/2.1=93, ~6719=74...(15) HB VAL 30 + QD1 LEU 21 OK 90 90 100 100 3.9-5.2 ~5108=74, 2.1/5107=52...(19) HG2 GLU 65 + QD1 LEU 21 OK 88 90 100 97 4.3-5.8 3.9/4791=73, 5.0/6034=55...(11) Violated in 0 structures by 0.00 A. Peak 4810 from cnoeabs.peaks (1.99, 0.28, 26.05 ppm; 4.60 A): 3 out of 6 assignments used, quality = 1.00: HB VAL 25 + QD1 LEU 21 OK 99 99 100 100 3.8-4.3 2.1/4911=92, 4908=80...(22) HB2 GLU 65 + QD1 LEU 21 OK 94 98 100 96 4.4-5.4 3.0/4791=71, 4.4/6034=51...(11) HG2 GLN 19 + QD1 LEU 21 OK 42 97 50 87 4.6-7.5 4738/6001=43...(10) HG2 PRO 49 - QD1 LEU 21 far 0 89 0 - 8.4-9.6 HB2 GLU 23 - QD1 LEU 21 far 0 85 0 - 8.4-9.0 HB3 GLU 28 - QD1 LEU 21 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4811 from cnoeabs.peaks (1.63, 0.28, 26.05 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 18 + QD1 LEU 21 OK 99 100 100 99 2.3-3.1 ~4717=44, 4712=43...(22) HG3 GLN 19 - QD1 LEU 21 far 0 95 0 - 5.5-7.7 HG12 ILE 27 - QD1 LEU 21 far 0 73 0 - 6.6-7.7 HG12 ILE 40 - QD1 LEU 21 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (0.82, 3.69, 55.38 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 25 + HA LEU 21 OK 97 99 100 98 3.1-4.1 4914/1443=39...(19) QG2 VAL 30 + HA LEU 21 OK 60 76 100 80 4.4-5.2 5108/1443=45...(9) QG1 VAL 30 - HA LEU 21 far 4 89 5 - 5.5-6.2 QD2 LEU 62 - HA LEU 21 far 0 93 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (0.71, 3.69, 55.38 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 93 + HA LEU 21 OK 99 99 100 100 2.0-3.1 6835=98, 6848/1467=66...(17) QG2 ILE 51 - HA LEU 21 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (0.81, 1.16, 42.22 ppm; 3.66 A): 5 out of 10 assignments used, quality = 1.00: QG2 VAL 25 + HB2 LEU 21 OK 100 100 100 100 1.9-3.4 4903=39, 2.1/4901=38...(26) QG2 VAL 25 + HB3 LEU 21 OK 100 100 100 100 1.8-3.2 4903=40, 2.1/4901=38...(26) QG1 VAL 25 + HB2 LEU 21 OK 76 76 100 100 1.9-3.0 4911/3.1=41, 4912/3.1=37...(32) QG1 VAL 25 + HB3 LEU 21 OK 75 76 100 100 2.1-3.4 4911/3.1=41, 4912/3.1=37...(31) QG1 VAL 30 + HB3 LEU 21 OK 56 68 90 92 4.2-5.9 ~5108=28, 4822/3.1=20...(18) QD1 ILE 93 - HB3 LEU 21 poor 13 65 20 - 4.9-6.0 QG1 VAL 30 - HB2 LEU 21 far 10 68 15 - 4.5-6.0 QD1 ILE 93 - HB2 LEU 21 far 3 65 5 - 5.1-6.6 QD2 LEU 62 - HB2 LEU 21 far 0 76 0 - 5.5-7.1 QD2 LEU 62 - HB3 LEU 21 far 0 76 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (0.83, 1.10, 26.05 ppm; 3.69 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 25 + HG LEU 21 OK 97 97 100 99 4.0-4.5 ~4911=43, 4914/2.1=40...(20) QG2 VAL 30 + HG LEU 21 OK 83 85 100 98 4.1-4.9 5108/2.1=54, 5107/2.1=34...(22) QG1 VAL 30 + HG LEU 21 OK 77 95 85 96 4.6-5.4 ~5108=39, 5111/2.1=39...(17) QD2 LEU 62 - HG LEU 21 far 0 97 0 - 6.6-8.1 QG2 ILE 80 - HG LEU 21 far 0 90 0 - 9.2-10.4 QG2 ILE 16 - HG LEU 21 far 0 100 0 - 9.9-10.6 Violated in 12 structures by 0.09 A. Peak 4818 from cnoeabs.peaks (0.74, 1.10, 26.05 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.87: QG2 ILE 93 + HG LEU 21 OK 87 87 100 100 3.5-4.3 4820/2.1=97...(20) QG2 ILE 51 - HG LEU 21 far 0 81 0 - 6.4-7.0 QD1 ILE 40 - HG LEU 21 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (0.84, -0.19, 21.31 ppm; 2.88 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 30 + QD2 LEU 21 OK 94 97 100 96 2.1-3.3 5108=43, 5107/2.1=26...(28) QG1 VAL 30 + QD2 LEU 21 OK 94 100 100 94 2.4-3.3 2.1/5108=39, 5111=29...(25) QG2 VAL 25 + QD2 LEU 21 OK 81 85 100 95 2.5-3.6 2.1/4912=33, ~4911=25...(27) QD2 LEU 62 - QD2 LEU 21 far 0 100 0 - 6.5-7.6 QG2 ILE 80 - QD2 LEU 21 far 0 99 0 - 7.5-8.5 QG2 ILE 16 - QD2 LEU 21 far 0 99 0 - 7.6-8.2 QG2 ILE 40 - QD2 LEU 21 far 0 81 0 - 8.1-8.8 QG2 ILE 37 - QD2 LEU 21 far 0 96 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4820 from cnoeabs.peaks (0.73, -0.19, 21.31 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 93 + QD2 LEU 21 OK 97 97 100 100 2.2-3.1 6848=90, 6835/1443=40...(24) QG2 ILE 51 - QD2 LEU 21 far 0 93 0 - 4.8-5.8 QD1 ILE 40 - QD2 LEU 21 far 0 89 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (0.96, 0.28, 26.05 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 66 + QD1 LEU 21 OK 98 100 100 98 1.7-2.2 6029=56, 6028/4824=39...(25) QD1 ILE 27 - QD1 LEU 21 far 0 95 0 - 5.3-7.4 QG1 VAL 95 - QD1 LEU 21 far 0 85 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 4822 from cnoeabs.peaks (0.83, 0.28, 26.05 ppm; 2.68 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 25 + QD1 LEU 21 OK 93 97 100 95 2.0-2.9 2.1/4911=40, 4913=29...(28) QG1 VAL 30 + QD1 LEU 21 OK 84 95 100 89 2.1-3.7 5109=27, 2.1/5107=23...(21) QG2 VAL 30 + QD1 LEU 21 OK 78 85 100 92 1.8-2.9 5108/2.1=27, 5107=25...(28) QD2 LEU 62 - QD1 LEU 21 far 0 97 0 - 4.5-5.7 QG2 ILE 40 - QD1 LEU 21 far 0 96 0 - 7.7-8.7 QG2 ILE 16 - QD1 LEU 21 far 0 100 0 - 7.9-8.5 QG2 ILE 80 - QD1 LEU 21 far 0 90 0 - 8.4-9.3 QG2 ILE 37 - QD1 LEU 21 far 0 81 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4823 from cnoeabs.peaks (0.73, 0.28, 26.05 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 93 + QD1 LEU 21 OK 99 99 100 100 4.5-5.0 6848/2.1=88, 6847=56...(22) QG2 ILE 51 + QD1 LEU 21 OK 96 97 100 99 3.8-4.4 6027/4821=67...(15) QD1 ILE 40 - QD1 LEU 21 far 0 81 0 - 6.8-8.1 Violated in 9 structures by 0.04 A. Peak 4824 from cnoeabs.peaks (0.62, 0.28, 26.05 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 53 + QD1 LEU 21 OK 98 98 100 100 2.3-3.1 6028/4821=73, 5823=55...(25) Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (0.08, 0.28, 26.05 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 4828 from cnoeabs.peaks (2.24, 3.77, 43.68 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.90: HG3 GLU 23 + HA2 GLY 22 OK 90 90 100 100 4.0-4.3 663/64=85, 4832/1.8=72...(10) Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (2.00, 3.77, 43.68 ppm; 5.11 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 23 + HA2 GLY 22 OK 100 100 100 100 5.7-5.8 660/64=96, 3.0/4828=65...(13) HB VAL 25 + HA2 GLY 22 OK 96 97 100 99 4.1-5.0 7153/656=69, 4833/1.8=42...(14) HG2 PRO 92 - HA2 GLY 22 far 0 78 0 - 8.1-9.7 HB2 GLU 65 - HA2 GLY 22 far 0 65 0 - 8.2-9.5 HG2 GLN 19 - HA2 GLY 22 far 0 60 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (1.15, 3.77, 43.68 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 21 + HA2 GLY 22 OK 100 100 100 100 4.5-5.8 4.6/656=85, ~57=61...(16) HB2 LEU 21 + HA2 GLY 22 OK 100 100 100 100 4.5-5.7 4.6/656=85, 5988/4836=67...(16) Violated in 0 structures by 0.00 A. Peak 4831 from cnoeabs.peaks (0.81, 3.77, 43.68 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HA2 GLY 22 OK 94 95 100 100 4.3-4.7 4859/64=73, 5995/4836=53...(17) QG2 VAL 25 + HA2 GLY 22 OK 94 95 100 99 5.1-6.0 ~7153=48, ~4827=47...(12) QD1 ILE 93 - HA2 GLY 22 far 0 89 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (2.25, 4.11, 43.68 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 23 + HA3 GLY 22 OK 99 99 100 100 4.8-5.6 663/4077=93, 4828/1.8=83...(9) Violated in 2 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (2.00, 4.11, 43.68 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 23 + HA3 GLY 22 OK 100 100 100 100 6.2-6.3 660/4077=89, 3.0/4832=55...(12) HB VAL 25 + HA3 GLY 22 OK 95 97 100 98 2.6-3.8 7153/3.0=63, 2.1/4834=42...(11) HG2 PRO 92 - HA3 GLY 22 far 0 78 0 - 8.8-10.4 HB2 GLU 65 - HA3 GLY 22 far 0 65 0 - 9.2-10.2 HG2 GLN 19 - HA3 GLY 22 far 0 60 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (0.82, 4.11, 43.68 ppm; 5.09 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 25 + HA3 GLY 22 OK 99 100 100 99 3.9-5.1 ~7153=49, ~4827=48...(13) QG1 VAL 25 + HA3 GLY 22 OK 68 68 100 100 3.6-4.2 4859/4077=65, ~7153=49...(15) QG2 VAL 30 - HA3 GLY 22 poor 12 60 20 - 6.4-7.1 QD2 LEU 62 - HA3 GLY 22 far 0 83 0 - 6.9-7.7 QD1 ILE 93 - HA3 GLY 22 far 0 57 0 - 7.3-8.5 QG1 VAL 30 - HA3 GLY 22 far 0 76 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4836 from cnoeabs.peaks (4.23, 3.77, 43.68 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.92: HA3 GLY 64 + HA2 GLY 22 OK 92 96 100 96 3.3-4.3 4835/656=78, ~4847=36...(9) Violated in 0 structures by 0.00 A. Peak 4842 from cnoeabs.peaks (7.04, 3.77, 43.68 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: HD22 ASN 91 + HA2 GLY 22 OK 97 97 100 100 4.3-6.2 6768/1.8=91, 1.7/4843=81...(7) Violated in 3 structures by 0.06 A. Peak 4843 from cnoeabs.peaks (7.35, 3.77, 43.68 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 91 + HA2 GLY 22 OK 99 99 100 100 4.8-6.0 6774/1.8=89, 1.7/4842=83...(7) Violated in 13 structures by 0.24 A. Peak 4844 from cnoeabs.peaks (7.04, 4.11, 43.68 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.97: HD22 ASN 91 + HA3 GLY 22 OK 97 97 100 100 4.0-5.5 6768=92, 1.7/6774=89...(7) Violated in 1 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (7.35, 4.11, 43.68 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 91 + HA3 GLY 22 OK 99 99 100 100 4.1-5.6 6774=94, 1.7/6768=92...(7) Violated in 5 structures by 0.02 A. Peak 4848 from cnoeabs.peaks (8.38, 4.11, 43.68 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.97: H ASN 24 + HA3 GLY 22 OK 97 97 100 100 2.9-3.2 4873/1.8=88, 66/4077=85...(11) H LYS 94 - HA3 GLY 22 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (8.76, 4.11, 56.91 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.97: H LEU 62 + HA GLU 23 OK 97 97 100 100 3.8-4.5 5946=91, 875/4860=80...(6) Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (6.84, 4.11, 56.91 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H VAL 25 + HA GLU 23 OK 99 100 100 99 3.6-4.0 1076/3.6=72...(7) HZ PHE 70 - HA GLN 36 far 0 40 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (3.76, 4.11, 56.91 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.98: HA2 GLY 22 + HA GLU 23 OK 90 90 100 100 4.3-4.3 64/3.0=83, ~4077=60...(14) HA2 GLY 64 + HA GLU 23 OK 79 92 100 86 3.0-4.0 5679/3.0=47...(8) HA2 GLY 20 - HA GLU 23 far 0 76 0 - 7.4-9.7 HA2 GLY 60 - HA GLU 23 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (3.77, 2.06, 30.22 ppm; 4.90 A): 2 out of 3 assignments used, quality = 1.00: HA2 GLY 22 + HB3 GLU 23 OK 100 100 100 100 4.6-4.8 64/661=92, 4828/3.0=60...(11) HA2 GLY 64 + HB3 GLU 23 OK 43 63 100 68 4.5-6.2 4855/3.0=29...(5) HA2 GLY 60 - HB3 GLU 23 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4857 from cnoeabs.peaks (3.75, 2.34, 35.84 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.96: HA2 GLY 22 + HG2 GLU 23 OK 80 81 100 100 4.2-4.9 3.6/662=82, 4828/1.8=56...(10) HA2 GLY 64 + HG2 GLU 23 OK 80 97 95 86 3.8-6.7 5679/3.0=64...(5) HA2 GLY 60 - HG3 GLU 58 far 2 40 5 - 5.8-8.6 HA2 GLY 20 - HG2 GLU 23 far 0 87 0 - 8.7-10.8 HA2 GLY 60 - HG2 GLU 23 far 0 96 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (3.76, 2.25, 35.84 ppm; 5.38 A): 2 out of 4 assignments used, quality = 0.99: HA2 GLY 22 + HG3 GLU 23 OK 96 96 100 100 4.0-4.3 64/663=91, 4828=83...(10) HA2 GLY 64 + HG3 GLU 23 OK 72 85 100 85 4.3-6.1 5679/3.0=44, 4857/1.8=43...(5) HA2 GLY 60 - HG2 GLU 58 far 3 61 5 - 5.7-7.5 HA2 GLY 20 - HG3 GLU 23 far 0 65 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (1.88, 4.11, 56.91 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 62 + HA GLU 23 OK 97 98 100 99 2.0-2.8 5949=85, 1.8/5952=64...(8) HB ILE 37 - HA GLN 36 far 0 28 0 - 5.6-5.6 HB2 LYS 63 - HA GLU 23 far 0 100 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (1.52, 4.11, 56.91 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 62 + HA GLU 23 OK 99 99 100 100 2.0-2.9 5952=99, 1.8/4860=84...(10) HB3 LYS 63 - HA GLU 23 far 0 97 0 - 6.2-7.1 HG LEU 53 - HA GLU 23 far 0 83 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (0.99, 4.11, 56.91 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLU 23 OK 99 100 100 100 2.2-3.6 3.1/4860=63, 3.1/5952=57...(11) Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (0.80, 4.11, 56.91 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 25 + HA GLU 23 OK 99 100 100 99 3.6-4.3 4902/4862=64...(11) QD1 LEU 53 - HA GLU 23 far 7 68 10 - 6.0-6.7 QG2 VAL 25 - HA GLU 23 far 0 76 0 - 6.2-6.5 QG2 ILE 40 - HA GLN 36 far 0 38 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (1.87, 2.34, 35.84 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.62: HB2 LEU 62 + HG2 GLU 23 OK 62 87 100 71 3.5-5.5 4860/1490=69, ~5045=8 HB3 ARG 57 - HG3 GLU 58 poor 16 32 65 79 4.4-7.1 4.4/855=47, 3.0/4865=25...(5) HB2 LYS 63 - HG2 GLU 23 far 15 99 15 - 5.4-10.8 HB2 ARG 57 - HG3 GLU 58 poor 10 32 30 - 5.8-7.0 HB2 LYS 63 - HG3 GLU 58 far 0 44 0 - 8.9-11.9 Violated in 16 structures by 0.28 A. Peak 4865 from cnoeabs.peaks (1.67, 2.34, 35.84 ppm; 4.88 A): 2 out of 10 assignments used, quality = 0.47: HG2 ARG 57 + HG3 GLU 58 OK 31 35 100 86 4.2-6.4 4.9/855=44, 4867/1.8=30...(6) HG3 ARG 57 + HG3 GLU 58 OK 24 37 75 87 4.1-6.6 4.9/855=44, 4867/1.8=32...(6) HD3 LYS 61 - HG2 GLU 23 lone 10 90 65 16 4.5-8.6 4867/1.8=8, ~4867=6 HD2 LYS 61 - HG2 GLU 23 lone 8 90 55 16 5.2-9.5 4867/1.8=8, ~4867=6 HD3 LYS 63 - HG2 GLU 23 far 5 90 5 - 5.7-11.8 HB3 LYS 61 - HG3 GLU 58 far 2 44 5 - 6.0-11.2 HD3 LYS 63 - HG3 GLU 58 far 2 36 5 - 6.0-10.5 HB3 LYS 61 - HG2 GLU 23 lone 1 99 35 2 4.5-8.6 HD3 LYS 61 - HG3 GLU 58 far 0 36 0 - 8.6-12.7 HD2 LYS 61 - HG3 GLU 58 far 0 36 0 - 9.6-13.3 Violated in 12 structures by 0.04 A. Peak 4867 from cnoeabs.peaks (1.66, 2.25, 35.84 ppm; 4.78 A): 2 out of 10 assignments used, quality = 0.55: HG3 ARG 57 + HG2 GLU 58 OK 34 38 100 89 2.7-5.6 4.9/854=52, 3.0/5893=28...(7) HG2 ARG 57 + HG2 GLU 58 OK 31 35 100 90 2.6-5.8 4.9/854=52, 4865/1.8=30...(7) HD2 LYS 61 - HG3 GLU 23 lone 8 71 65 18 5.2-9.8 4865/1.8=8, ~4865=8 HD3 LYS 61 - HG3 GLU 23 lone 8 71 60 18 4.8-9.4 4865/1.8=10, ~4865=7 HB3 LYS 61 - HG2 GLU 58 far 3 62 5 - 5.4-10.3 HB3 LYS 61 - HG3 GLU 23 lone 1 100 25 3 5.4-8.3 HD3 LYS 63 - HG2 GLU 58 far 0 37 0 - 6.4-9.0 HD3 LYS 63 - HG3 GLU 23 far 0 71 0 - 7.3-11.4 HD3 LYS 61 - HG2 GLU 58 far 0 37 0 - 8.1-12.0 HD2 LYS 61 - HG2 GLU 58 far 0 37 0 - 9.0-12.8 Violated in 1 structures by 0.00 A. Peak 4871 from cnoeabs.peaks (4.14, 2.91, 38.34 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.99: HA VAL 25 + HB2 ASN 24 OK 97 98 100 99 4.4-5.6 3.0/74=84, ~75=60...(5) HA GLU 23 + HB2 ASN 24 OK 64 68 100 94 5.3-6.5 3.6/666=82, 4853/74=39...(5) Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (4.12, 2.72, 38.34 ppm; 4.92 A): 3 out of 6 assignments used, quality = 0.92: HA GLU 23 + HB3 ASN 24 OK 62 100 65 96 5.3-6.5 3.6/667=80, 4853/75=58...(5) HA3 GLY 22 + HB3 ASN 24 OK 61 98 100 63 4.5-5.9 4848/667=52, 3.6/1246=20 HB THR 15 + HB3 ASN 13 OK 48 91 60 88 4.2-7.5 615/4559=60, 4538/12=49...(6) HA THR 99 - HB3 ASN 13 poor 17 77 30 74 5.0-7.8 7131/3.5=45, 7132/3.5=44...(4) HB2 SER 96 - HB3 ASN 13 far 0 95 0 - 7.5-10.1 HB THR 67 - HB3 ASN 13 far 0 86 0 - 7.9-10.9 Violated in 5 structures by 0.05 A. Peak 4876 from cnoeabs.peaks (6.96, 4.15, 61.58 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 88 + HA VAL 25 OK 96 98 100 98 2.6-4.9 4861=59, 6706/3.0=37...(17) HZ PHE 88 + HA VAL 25 OK 76 78 100 97 3.8-5.3 2.2/4861=55, 4925/79=47...(15) Violated in 1 structures by 0.00 A. Peak 4877 from cnoeabs.peaks (6.96, 1.99, 32.18 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 88 + HB VAL 25 OK 98 98 100 100 2.6-4.0 4861/3.0=54, ~4890=44...(20) HZ PHE 88 + HB VAL 25 OK 78 78 100 99 3.9-5.2 4925/80=46, 4878/2.1=44...(17) QE PHE 70 - HB2 LYS 77 far 0 81 0 - 7.5-9.0 QE PHE 83 - HB2 LYS 77 far 0 53 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4878 from cnoeabs.peaks (6.97, 0.79, 21.07 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.98: HZ PHE 88 + QG1 VAL 25 OK 87 95 95 97 4.6-5.3 4925/4088=33...(18) QE PHE 88 + QG1 VAL 25 OK 83 87 100 96 3.6-4.4 2.2/4890=38, 4861/3.2=28...(17) HD21 ASN 24 - QG1 VAL 25 far 0 63 0 - 5.7-8.0 HD21 ASN 52 - QG1 VAL 25 far 0 85 0 - 9.0-11.1 Violated in 18 structures by 0.14 A. Peak 4879 from cnoeabs.peaks (6.97, 0.82, 22.47 ppm; 3.72 A): 5 out of 14 assignments used, quality = 1.00: HZ PHE 88 + QG2 VAL 25 OK 98 100 100 99 2.0-2.7 4925/4089=38...(24) QE PHE 88 + QG2 VAL 25 OK 66 68 100 97 1.9-2.6 4878/2.1=32, ~4890=27...(24) HZ PHE 88 + QG1 VAL 30 OK 60 62 100 97 3.3-5.1 4850/3.2=50, 4852/2.1=29...(23) QE PHE 88 + QG1 VAL 30 OK 34 36 100 96 2.8-4.8 6704/3.2=31, 5064/2.1=29...(23) QE PHE 70 + QG1 VAL 30 OK 21 61 60 57 4.7-5.6 4675/4682=12...(14) QE PHE 83 - QG1 VAL 30 far 0 60 0 - 5.4-6.9 HD21 ASN 24 - QG2 VAL 25 far 0 83 0 - 6.1-8.9 HD21 ASN 52 - QG1 VAL 30 far 0 58 0 - 6.8-9.7 HZ PHE 83 - QG1 VAL 30 far 0 34 0 - 6.9-8.6 QE PHE 83 - QG2 VAL 25 far 0 98 0 - 8.9-10.0 HD21 ASN 52 - QG2 VAL 25 far 0 97 0 - 8.9-11.7 QE PHE 70 - QG2 VAL 25 far 0 99 0 - 9.0-10.1 HE22 GLN 48 - QG1 VAL 30 far 0 63 0 - 9.0-12.9 HE22 GLN 48 - QG2 VAL 25 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (7.99, 0.79, 21.07 ppm; 4.07 A): 3 out of 4 assignments used, quality = 1.00: H GLY 22 + QG1 VAL 25 OK 100 100 100 100 2.8-3.5 4835/4906=51...(23) H LYS 63 + QG1 VAL 25 OK 93 100 100 93 4.8-5.5 287/4902=60...(8) H VAL 30 + QG1 VAL 25 OK 33 76 50 88 5.2-6.0 4917/4088=44...(11) H PHE 34 - QG1 VAL 25 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (8.33, 0.79, 21.07 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: H GLY 64 + QG1 VAL 25 OK 99 100 100 99 3.6-4.4 3.0/4905=76, 3.0/4906=67...(12) H LYS 94 - QG1 VAL 25 far 0 63 0 - 8.5-9.2 H ASP 32 - QG1 VAL 25 far 0 93 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4882 from cnoeabs.peaks (8.42, 0.79, 21.07 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: H THR 67 - QG1 VAL 25 far 5 100 5 - 6.5-7.2 H GLY 90 - QG1 VAL 25 far 0 97 0 - 9.5-10.6 Violated in 20 structures by 1.68 A. Peak 4887 from cnoeabs.peaks (4.93, 0.79, 21.07 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.89: HA ASN 24 + QG1 VAL 25 OK 89 92 100 97 4.1-4.6 3.6/1544=74...(7) HA ASN 52 - QG1 VAL 25 far 0 100 0 - 7.3-8.0 HA VAL 18 - QG1 VAL 25 far 0 65 0 - 8.3-8.7 Violated in 16 structures by 0.09 A. Peak 4889 from cnoeabs.peaks (6.21, 0.82, 22.47 ppm; 5.22 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 88 + QG2 VAL 25 OK 100 100 100 100 3.5-4.4 4890/2.1=76...(24) QD PHE 88 + QG1 VAL 30 OK 63 64 100 100 4.5-5.5 ~4743=59, ~6704=52...(19) QE TYR 33 + QG1 VAL 30 OK 56 62 90 99 5.0-6.9 ~4670=51, 2.2/4654=51...(17) QE TYR 33 - QG2 VAL 25 far 10 100 10 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 4890 from cnoeabs.peaks (6.22, 0.79, 21.07 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 88 + QG1 VAL 25 OK 99 99 100 100 4.9-5.7 4749/4912=75...(19) QE TYR 33 - QG1 VAL 25 far 0 100 0 - 8.2-10.0 Violated in 10 structures by 0.13 A. Peak 4895 from cnoeabs.peaks (1.15, 4.15, 61.58 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 21 + HA VAL 25 OK 99 99 100 100 4.7-5.7 4901/3.2=46...(25) HB2 LEU 21 + HA VAL 25 OK 97 97 100 100 4.7-5.8 4901/3.2=45, ~4911=43...(25) HG13 ILE 27 - HA VAL 25 far 0 93 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 4896 from cnoeabs.peaks (1.27, 4.15, 61.58 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 26 + HA VAL 25 OK 99 100 100 99 3.9-4.1 4921=79, 678/79=72...(7) Violated in 20 structures by 0.12 A. Peak 4897 from cnoeabs.peaks (1.14, 1.99, 32.18 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 21 + HB VAL 25 OK 94 95 100 100 2.5-3.3 4901/2.1=41, 3.1/4908=41...(27) HB2 LEU 21 + HB VAL 25 OK 92 92 100 100 2.6-3.4 3.1/4908=41, 4901/2.1=41...(27) HG13 ILE 27 - HB VAL 25 far 0 85 0 - 8.4-10.4 QG2 THR 15 - HB2 LYS 77 far 0 75 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (1.00, 1.99, 32.18 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + HB VAL 25 OK 100 100 100 100 3.9-4.5 4902/2.1=99, 4893/672=86...(12) QG1 VAL 95 - HB2 LYS 77 far 0 59 0 - 7.2-8.3 QG2 THR 55 - HB VAL 25 far 0 65 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (1.83, 0.79, 21.07 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.90: HG LEU 62 + QG1 VAL 25 OK 90 90 100 100 4.3-5.0 2.1/4902=100, ~4898=55...(9) HB3 GLU 65 - QG1 VAL 25 poor 10 100 50 20 6.1-6.9 5806/4910=15, 285/4880=3 HB2 LYS 61 - QG1 VAL 25 far 0 97 0 - 7.4-9.7 HB ILE 93 - QG1 VAL 25 far 0 85 0 - 7.5-8.3 Violated in 1 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (1.52, 0.79, 21.07 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 62 + QG1 VAL 25 OK 97 100 100 97 3.4-4.0 3.1/4902=73...(11) HG LEU 53 + QG1 VAL 25 OK 72 73 100 99 4.2-4.8 2.1/4910=86, ~5808=36...(11) HB3 LYS 63 - QG1 VAL 25 far 0 99 0 - 6.2-7.6 HG13 ILE 93 - QG1 VAL 25 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (1.15, 0.79, 21.07 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 21 + QG1 VAL 25 OK 98 99 100 99 2.1-3.4 3.1/4911=46, 3.1/4912=41...(32) HB2 LEU 21 + QG1 VAL 25 OK 97 97 100 99 1.9-3.0 3.1/4911=46, 3.1/4912=41...(33) HG13 ILE 27 - QG1 VAL 25 far 0 93 0 - 5.0-7.5 QG2 THR 15 - QG1 VAL 25 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (1.01, 0.79, 21.07 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 62 + QG1 VAL 25 OK 90 98 100 92 1.8-2.3 4893/1544=38...(14) QG2 THR 55 - QG1 VAL 25 far 0 78 0 - 5.5-6.2 HG12 ILE 51 - QG1 VAL 25 far 0 98 0 - 7.6-8.7 QG1 VAL 95 - QG1 VAL 25 far 0 63 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.15, 0.82, 22.47 ppm; 3.42 A): 3 out of 8 assignments used, quality = 1.00: HB3 LEU 21 + QG2 VAL 25 OK 98 99 100 99 1.8-3.2 4901/2.1=36, 4897/2.1=28...(27) HB2 LEU 21 + QG2 VAL 25 OK 97 97 100 99 1.9-3.4 4901/2.1=35, 3.1/4914=28...(27) HB3 LEU 21 + QG1 VAL 30 OK 43 60 80 88 4.2-5.9 ~5108=24, 3.1/4822=20...(18) HB2 LEU 21 - QG1 VAL 30 far 3 59 5 - 4.5-6.0 HG13 ILE 27 - QG1 VAL 30 far 0 54 0 - 5.5-7.4 HG13 ILE 27 - QG2 VAL 25 far 0 93 0 - 5.6-7.0 QG2 THR 15 - QG1 VAL 30 far 0 59 0 - 6.0-6.7 QG2 THR 15 - QG2 VAL 25 far 0 97 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (0.97, 0.82, 22.47 ppm; 3.40 A): 3 out of 8 assignments used, quality = 0.89: QB ALA 66 + QG2 VAL 25 OK 61 96 100 64 3.4-4.6 6028/5112=31...(9) QD1 LEU 62 + QG2 VAL 25 OK 51 65 100 77 4.0-4.5 5963/1549=24, ~4899=21...(13) QB ALA 66 + QG1 VAL 30 OK 42 57 100 74 2.7-3.5 6026/2.1=19...(17) QD1 ILE 27 - QG1 VAL 30 poor 8 39 20 - 4.6-6.6 QD1 ILE 27 - QG2 VAL 25 far 0 73 0 - 4.9-6.6 QG1 VAL 95 - QG1 VAL 30 far 0 60 0 - 5.2-5.8 QD1 LEU 62 - QG1 VAL 30 far 0 34 0 - 6.8-7.3 QG1 VAL 95 - QG2 VAL 25 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (3.73, 0.79, 21.07 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.95: HA2 GLY 64 + QG1 VAL 25 OK 95 97 100 98 2.8-4.2 1.8/4906=60, 3.0/4881=45...(14) HA VAL 30 - QG1 VAL 25 far 0 96 0 - 5.8-6.4 HA2 GLY 20 - QG1 VAL 25 far 0 100 0 - 6.2-7.6 Violated in 2 structures by 0.04 A. Peak 4906 from cnoeabs.peaks (4.25, 0.79, 21.07 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA3 GLY 64 + QG1 VAL 25 OK 97 97 100 100 2.6-5.1 1.8/4905=88, 5995=81...(15) HA LYS 63 - QG1 VAL 25 far 0 81 0 - 6.3-7.1 HA VAL 68 - QG1 VAL 25 far 0 100 0 - 8.6-9.3 Violated in 18 structures by 0.36 A. Peak 4907 from cnoeabs.peaks (0.61, 1.99, 32.18 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 53 + HB VAL 25 OK 99 99 100 100 4.3-4.8 4910/2.1=95, 2.1/5808=83...(17) Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (0.30, 1.99, 32.18 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 21 + HB VAL 25 OK 92 92 100 100 3.8-4.3 4911/2.1=97, ~4912=65...(22) QG2 VAL 68 - HB VAL 25 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (-0.19, 1.99, 32.18 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + HB VAL 25 OK 100 100 100 100 4.0-4.9 2.1/4908=76, 4912/2.1=75...(21) QD1 ILE 80 + HB2 LYS 77 OK 81 81 100 100 3.6-5.0 6528/3.0=87, 6525/1.8=68...(20) Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (0.61, 0.79, 21.07 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 53 + QG1 VAL 25 OK 96 100 100 97 1.9-2.4 5112/2.1=35...(19) Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (0.29, 0.79, 21.07 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 21 + QG1 VAL 25 OK 97 97 100 99 2.4-2.8 2.1/4912=57...(26) QG2 VAL 68 - QG1 VAL 25 far 0 100 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (-0.20, 0.79, 21.07 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 21 + QG1 VAL 25 OK 87 87 100 100 3.9-4.5 2.1/4911=78...(25) Violated in 20 structures by 0.34 A. Peak 4913 from cnoeabs.peaks (0.29, 0.82, 22.47 ppm; 3.05 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 21 + QG2 VAL 25 OK 96 97 100 99 2.0-2.9 4911/2.1=54, 4822=34...(31) QG2 VAL 68 + QG1 VAL 30 OK 56 63 100 89 1.8-2.1 5107/2.1=27...(24) QD1 LEU 21 + QG1 VAL 30 OK 55 59 100 93 2.1-3.7 4822=31, 5107/2.1=29...(21) QG2 VAL 68 - QG2 VAL 25 far 0 100 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (-0.19, 0.82, 22.47 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 21 + QG2 VAL 25 OK 100 100 100 100 2.5-3.6 4912/2.1=59, ~4911=45...(30) QD2 LEU 21 + QG1 VAL 30 OK 62 63 100 99 2.4-3.3 5108/2.1=68, 5105/3.2=32...(25) QD1 ILE 80 - QG1 VAL 30 far 0 57 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.80, 1.26, 21.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H GLU 28 + QG2 THR 26 OK 100 100 100 100 4.4-4.7 4987=95, 5008/2.1=93...(5) H LEU 62 - QG2 THR 26 far 0 60 0 - 7.7-8.9 Violated in 20 structures by 0.41 A. Peak 4919 from cnoeabs.peaks (8.22, 1.26, 21.58 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H SER 29 + QG2 THR 26 OK 99 99 100 100 4.3-4.5 5022=99, 1080/4987=76...(9) Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (4.16, 1.26, 21.58 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.96: HA VAL 25 + QG2 THR 26 OK 96 97 100 100 3.9-4.1 4896=95, 79/678=76...(8) Violated in 0 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (4.01, 1.26, 21.58 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 29 + QG2 THR 26 OK 98 99 100 99 4.1-5.8 4920/678=69, 5030=68...(6) HB3 SER 89 - QG2 THR 26 far 0 90 0 - 7.9-9.6 Violated in 8 structures by 0.30 A. Peak 4928 from cnoeabs.peaks (0.80, 1.26, 21.58 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 25 + QG2 THR 26 OK 90 97 100 93 4.3-4.7 3.2/4896=60, 4088/678=53...(6) QG2 VAL 25 + QG2 THR 26 OK 84 90 100 93 4.3-4.3 3.2/4896=60, 4089/678=55...(7) QG2 ILE 40 - QG2 THR 26 far 0 93 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4929 from cnoeabs.peaks (0.79, 4.72, 58.37 ppm; 3.34 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HA THR 26 OK 95 100 100 95 3.3-4.1 4088/3.0=41, ~80=25...(16) QD1 LEU 53 + HA THR 26 OK 79 85 100 93 1.9-2.6 4955/84=50, 5811/1563=31...(13) QG2 VAL 25 + HA THR 26 OK 52 57 100 91 3.4-4.0 ~80=25, 4089/3.0=25...(14) Violated in 0 structures by 0.00 A. Peak 4930 from cnoeabs.peaks (8.71, 0.93, 16.99 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: H ALA 31 + QG2 ILE 27 OK 100 100 100 100 3.4-3.8 703/7178=93...(13) H LYS 41 - QG2 ILE 27 far 0 63 0 - 7.4-8.1 H ILE 40 - QG2 ILE 27 far 0 99 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (8.26, 0.93, 16.99 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.60: H SER 29 + QG2 ILE 27 OK 60 60 100 100 4.8-5.0 3.6/4947=77, 4.6/4095=65...(14) Violated in 0 structures by 0.00 A. Peak 4932 from cnoeabs.peaks (7.99, 0.93, 16.99 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.92: H VAL 30 + QG2 ILE 27 OK 92 92 100 100 4.3-4.5 1143/1581=76...(11) H PHE 34 - QG2 ILE 27 far 0 100 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (7.72, 0.93, 16.99 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ILE 51 + QG2 ILE 27 OK 100 100 100 100 2.6-4.0 821/4967=73, 4936/2.8=65...(12) Violated in 0 structures by 0.00 A. Peak 4935 from cnoeabs.peaks (8.58, 0.95, 12.61 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.98: H LEU 53 + QD1 ILE 27 OK 98 100 100 98 2.6-4.5 236/4954=68, 836/4980=58...(11) Violated in 0 structures by 0.00 A. Peak 4936 from cnoeabs.peaks (7.72, 0.95, 12.61 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H ILE 51 + QD1 ILE 27 OK 100 100 100 100 3.0-3.9 2493/4978=74...(12) Violated in 0 structures by 0.00 A. Peak 4937 from cnoeabs.peaks (7.72, 1.16, 28.79 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H ILE 51 + HG13 ILE 27 OK 100 100 100 100 4.3-6.4 4936/2.1=90, 4938/1.8=82...(6) Violated in 3 structures by 0.09 A. Peak 4938 from cnoeabs.peaks (7.71, 1.66, 28.79 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.85: H ILE 51 + HG12 ILE 27 OK 85 100 85 100 5.7-7.1 5729/1.8=83, 4936/2.1=82...(6) H ILE 51 - HG12 ILE 40 far 0 58 0 - 9.8-10.2 Violated in 20 structures by 1.07 A. Peak 4941 from cnoeabs.peaks (3.99, 3.51, 65.32 ppm; 5.20 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 28 + HA ILE 27 OK 98 98 100 100 4.8-4.9 4947/1581=82...(18) HB2 SER 29 + HA ILE 27 OK 77 89 95 92 5.1-6.7 4.6/1143=69, 4.0/1138=64...(4) Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (4.71, 3.51, 65.32 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.99: HA THR 26 + HA ILE 27 OK 96 97 100 100 4.3-4.3 84/3.0=86, ~85=38...(15) HB THR 26 + HA ILE 27 OK 76 76 100 100 4.6-4.8 5008/3.6=75, 85/3.0=69...(13) HA LEU 53 - HA ILE 27 poor 20 99 20 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (3.98, 1.87, 37.41 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 28 + HB ILE 27 OK 100 100 100 100 4.1-4.2 4994=100, 2.9/89=97...(18) HB2 SER 29 - HB ILE 27 poor 16 78 20 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (4.70, 1.87, 37.41 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.98: HB THR 26 + HB ILE 27 OK 92 93 100 99 4.0-4.4 85/681=78, 5008/89=78...(11) HA THR 26 + HB ILE 27 OK 78 83 100 95 4.8-5.1 3.6/681=71, 4942/3.0=31...(11) HA GLN 48 - HB ILE 27 far 0 60 0 - 6.0-7.9 HA LEU 53 - HB ILE 27 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (3.67, 0.93, 16.99 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 49 + QG2 ILE 27 OK 100 100 100 100 2.7-4.9 2.3/5646=78, 5654=73...(21) HA2 GLY 47 - QG2 ILE 27 far 0 98 0 - 8.2-9.7 HA LEU 21 - QG2 ILE 27 far 0 73 0 - 9.6-10.8 Violated in 7 structures by 0.08 A. Peak 4946 from cnoeabs.peaks (3.85, 0.93, 16.99 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 49 + QG2 ILE 27 OK 99 99 100 100 2.5-4.7 2.3/5646=87, 1.8/4945=86...(20) Violated in 1 structures by 0.02 A. Peak 4947 from cnoeabs.peaks (3.98, 0.93, 16.99 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 28 + QG2 ILE 27 OK 100 100 100 100 3.2-3.5 4992=87, 4414/7178=68...(24) HB2 SER 29 - QG2 ILE 27 far 0 68 0 - 6.1-7.4 HA LYS 44 - QG2 ILE 27 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4948 from cnoeabs.peaks (4.69, 0.93, 16.99 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: HB THR 26 + QG2 ILE 27 OK 97 98 100 98 5.2-5.4 85/1580=71, 5008/4095=68...(11) HA THR 26 + QG2 ILE 27 OK 67 71 100 95 5.5-5.6 3.6/1580=61, 4944/2.1=34...(12) HA GLN 48 + QG2 ILE 27 OK 64 73 90 97 4.6-6.1 3.8/4945=58, 3.8/4946=53...(10) HA LEU 53 - QG2 ILE 27 far 0 99 0 - 5.9-6.7 Violated in 15 structures by 0.07 A. Peak 4949 from cnoeabs.peaks (4.70, 1.66, 28.79 ppm; 5.56 A): 3 out of 11 assignments used, quality = 1.00: HA LEU 53 + HG12 ILE 27 OK 94 100 100 94 5.6-6.6 4.0/4974=64, ~4935=61...(5) HB THR 26 + HG12 ILE 27 OK 93 93 100 100 4.1-4.9 5008/91=93, 85/683=93...(10) HA THR 26 + HG12 ILE 27 OK 83 83 100 100 3.7-4.1 3.6/683=94, 4942/1570=43...(10) HA SER 96 - HD2 LYS 94 poor 16 70 100 23 4.4-6.4 6954/6898=21 HA SER 96 - HD3 LYS 94 poor 13 70 85 22 5.5-7.8 6954/6898=19 HA LEU 53 - HD3 LYS 63 far 0 63 0 - 7.8-9.8 HA GLN 48 - HG12 ILE 27 far 0 60 0 - 8.1-9.8 HA GLU 87 - HD3 LYS 94 far 0 69 0 - 8.5-11.1 HA GLN 48 - HD3 LYS 44 far 0 20 0 - 8.7-11.8 HA GLN 48 - HD2 LYS 44 far 0 21 0 - 9.1-12.0 HA GLU 87 - HD2 LYS 94 far 0 69 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (4.71, 1.16, 28.79 ppm; 4.74 A): 3 out of 3 assignments used, quality = 1.00: HA THR 26 + HG13 ILE 27 OK 95 97 100 99 4.3-5.4 84/684=86, 4942/1571=36...(11) HA LEU 53 + HG13 ILE 27 OK 77 99 80 97 4.8-7.1 4.0/4975=70...(6) HB THR 26 + HG13 ILE 27 OK 75 76 100 99 5.3-6.0 5008/92=73, 85/684=68...(10) Violated in 4 structures by 0.02 A. Peak 4951 from cnoeabs.peaks (3.66, 0.95, 12.61 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.72: HD3 PRO 49 + QD1 ILE 27 OK 72 96 75 100 4.4-6.8 4945/2.8=73, 2.3/4983=71...(18) HB3 SER 69 - QD1 ILE 27 far 0 65 0 - 7.3-8.9 HA2 GLY 47 - QD1 ILE 27 far 0 87 0 - 8.5-10.6 Violated in 18 structures by 0.90 A. Peak 4952 from cnoeabs.peaks (3.83, 0.95, 12.61 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.90: HD2 PRO 49 + QD1 ILE 27 OK 90 100 90 100 4.3-6.8 1.8/4951=91, 2.3/4983=85...(18) HB THR 55 - QD1 ILE 27 far 0 99 0 - 8.7-10.0 Violated in 14 structures by 0.67 A. Peak 4954 from cnoeabs.peaks (4.94, 0.95, 12.61 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.97: HA ASN 52 + QD1 ILE 27 OK 97 100 100 97 3.1-4.5 236/4935=70...(10) HA ASN 24 - QD1 ILE 27 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4957 from cnoeabs.peaks (0.85, 3.51, 65.32 ppm; 3.33 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 30 + HA ILE 27 OK 99 100 100 99 2.6-3.4 2.1/4408=57, 5046=57...(15) QG1 VAL 30 + HA ILE 27 OK 94 99 100 95 4.1-4.5 2.1/4408=57, 2.1/5046=49...(12) QD1 ILE 51 + HA ILE 27 OK 71 73 100 97 2.5-3.2 3.2/4958=50, 5738=37...(19) QD2 LEU 62 - HA ILE 27 far 0 97 0 - 7.1-7.5 QG1 VAL 18 - HA ILE 27 far 0 78 0 - 8.1-9.0 QG2 THR 42 - HA ILE 27 far 0 65 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (0.74, 3.51, 65.32 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.83: QG2 ILE 51 + HA ILE 27 OK 83 83 100 100 2.6-3.2 5730=62, 4967/1581=47...(20) QD1 ILE 40 - HA ILE 27 far 0 97 0 - 6.7-7.0 QG2 ILE 93 - HA ILE 27 far 0 89 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4959 from cnoeabs.peaks (0.62, 3.51, 65.32 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 53 + HA ILE 27 OK 96 96 100 100 3.0-3.5 5803=94, 2.1/5810=75...(22) Violated in 0 structures by 0.00 A. Peak 4960 from cnoeabs.peaks (1.47, 3.51, 65.32 ppm; 4.02 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 31 + HA ILE 27 OK 98 98 100 100 4.4-4.6 7178/3.2=68, 703/1148=62...(15) HB ILE 51 + HA ILE 27 OK 92 92 100 100 2.8-4.3 2.1/4958=87...(16) HG LEU 53 + HA ILE 27 OK 65 65 100 100 3.5-4.0 2.1/5810=76, 2.1/4959=72...(18) QG2 THR 67 - HA ILE 27 far 0 83 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (0.74, 1.87, 37.41 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.91: QG2 ILE 51 + HB ILE 27 OK 71 71 100 100 4.5-5.0 4967/2.1=79, 4958/3.0=77...(19) QD1 LEU 53 + HB ILE 27 OK 68 68 100 100 4.0-4.7 4975/2.8=72, 2.1/4962=51...(24) QD1 ILE 40 - HB ILE 27 far 0 99 0 - 7.4-8.0 Violated in 2 structures by 0.00 A. Peak 4962 from cnoeabs.peaks (0.62, 1.87, 37.41 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 53 + HB ILE 27 OK 90 90 100 100 5.0-5.6 4968/2.1=92, 4959/3.0=86...(23) Violated in 12 structures by 0.09 A. Peak 4963 from cnoeabs.peaks (1.46, 1.87, 37.41 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 51 + HB ILE 27 OK 100 100 100 100 4.2-4.6 4978/3.2=69, 5764=68...(19) QB ALA 31 + HB ILE 27 OK 100 100 100 100 4.7-5.1 7178/2.1=92, 5079/89=54...(12) HG13 ILE 51 - HB ILE 27 far 0 68 0 - 5.8-6.9 QG2 THR 67 - HB ILE 27 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.56, 0.93, 16.99 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB3 PRO 49 + QG2 ILE 27 OK 100 100 100 100 3.3-3.9 2.3/5646=75, 2.3/5642=57...(19) Violated in 2 structures by 0.01 A. Peak 4966 from cnoeabs.peaks (1.46, 0.93, 16.99 ppm; 3.04 A): 3 out of 5 assignments used, quality = 1.00: HB ILE 51 + QG2 ILE 27 OK 99 100 100 99 1.8-1.9 2.1/4967=59, 5748=48...(28) QB ALA 31 + QG2 ILE 27 OK 99 100 100 99 2.7-3.2 7178=82, 4414/4947=34...(23) HG13 ILE 51 + QG2 ILE 27 OK 66 68 100 97 2.8-3.9 3.2/4967=43, 3.0/5748=25...(30) QG2 THR 67 - QG2 ILE 27 far 0 99 0 - 7.1-8.2 HB2 LYS 41 - QG2 ILE 27 far 0 97 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 4967 from cnoeabs.peaks (0.73, 0.93, 16.99 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.96: QG2 ILE 51 + QG2 ILE 27 OK 96 97 100 100 2.1-3.1 5752=53, 4958/1581=44...(27) QD1 ILE 40 - QG2 ILE 27 far 0 83 0 - 4.9-5.3 QG2 ILE 93 - QG2 ILE 27 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (0.63, 0.93, 16.99 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 53 + QG2 ILE 27 OK 81 81 100 100 4.1-4.7 5751/4967=62...(27) Violated in 15 structures by 0.09 A. Peak 4969 from cnoeabs.peaks (1.96, 0.93, 16.99 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 49 + QG2 ILE 27 OK 81 81 100 100 3.1-3.5 5646=76, 2.3/4965=55...(20) HB3 GLU 28 - QG2 ILE 27 far 4 89 5 - 4.9-5.4 HB2 LYS 45 - QG2 ILE 27 far 0 97 0 - 9.2-12.1 HB3 LYS 45 - QG2 ILE 27 far 0 97 0 - 9.9-12.5 Violated in 2 structures by 0.01 A. Peak 4970 from cnoeabs.peaks (2.03, 0.93, 16.99 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: HB3 MET 50 - QG2 ILE 27 far 0 99 0 - 5.6-6.9 QE MET 50 - QG2 ILE 27 far 0 100 0 - 6.4-8.1 HB2 LYS 35 - QG2 ILE 27 far 0 90 0 - 8.0-8.4 Violated in 20 structures by 1.58 A. Peak 4971 from cnoeabs.peaks (2.22, 0.93, 16.99 ppm; 3.83 A): 3 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + QG2 ILE 27 OK 100 100 100 100 4.3-4.9 2.3/5646=76, 1.8/4965=75...(18) HB3 GLN 48 + QG2 ILE 27 OK 66 71 100 94 3.0-4.8 4.8/4945=35, 4.8/4946=32...(13) HB VAL 30 + QG2 ILE 27 OK 59 63 100 95 3.5-4.0 5732/4967=34...(13) Violated in 0 structures by 0.00 A. Peak 4972 from cnoeabs.peaks (2.45, 0.93, 16.99 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.95: HG3 GLU 28 + QG2 ILE 27 OK 95 95 100 100 3.2-5.1 5004/2.1=78, 3.7/4947=74...(14) Violated in 1 structures by 0.00 A. Peak 4974 from cnoeabs.peaks (0.77, 1.66, 28.79 ppm; 3.12 A): 2 out of 12 assignments used, quality = 0.98: QD1 LEU 53 + HG12 ILE 27 OK 97 100 100 97 2.0-2.9 5812/1.8=49, 4955/683=39...(18) QD1 ILE 40 + HG12 ILE 40 OK 40 40 100 100 2.1-2.1 2.1=100 QG1 VAL 25 - HG12 ILE 27 far 0 78 0 - 5.5-6.4 QD1 ILE 93 - HD3 LYS 94 far 0 54 0 - 5.6-7.8 QD1 ILE 93 - HD2 LYS 94 far 0 54 0 - 6.0-7.4 QG1 VAL 25 - HD3 LYS 61 far 0 43 0 - 7.3-10.5 QG1 VAL 25 - HD3 LYS 63 far 0 43 0 - 7.9-9.0 QG1 VAL 25 - HD2 LYS 61 far 0 43 0 - 8.3-10.8 QD1 LEU 53 - HD3 LYS 63 far 0 63 0 - 8.4-10.1 QD1 LEU 53 - HD3 LYS 61 far 0 64 0 - 8.8-11.0 QD1 ILE 40 - HG12 ILE 27 far 0 81 0 - 8.9-9.2 QD1 LEU 53 - HD2 LYS 61 far 0 64 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 4975 from cnoeabs.peaks (0.75, 1.16, 28.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 53 + HG13 ILE 27 OK 88 89 100 100 2.5-3.6 5812=67, 4974/1.8=43...(22) QD1 ILE 40 - HG13 ILE 27 far 0 100 0 - 8.0-9.0 Violated in 3 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (0.62, 1.16, 28.79 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 53 + HG13 ILE 27 OK 96 96 100 100 3.0-4.9 2.1/4975=96, 4980/2.1=84...(22) Violated in 3 structures by 0.01 A. Peak 4977 from cnoeabs.peaks (1.47, 1.16, 28.79 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.97: HB ILE 51 + HG13 ILE 27 OK 92 92 100 100 2.6-4.1 4978/2.1=80, 5728=60...(16) HG LEU 53 + HG13 ILE 27 OK 65 65 100 100 2.0-4.1 2.1/4975=78, 2.1/4976=50...(19) QB ALA 31 - HG13 ILE 27 far 0 98 0 - 5.8-6.4 QG2 THR 67 - HG13 ILE 27 far 0 83 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (1.47, 0.95, 12.61 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.96: HB ILE 51 + QD1 ILE 27 OK 96 97 100 99 1.9-3.4 5728/2.1=41, 2.1/4979=36...(24) QB ALA 31 - QD1 ILE 27 far 15 100 15 - 4.9-5.7 QG2 THR 67 - QD1 ILE 27 far 0 90 0 - 5.7-8.3 HB2 LYS 41 - QD1 ILE 27 far 0 100 0 - 8.6-9.6 Violated in 1 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (0.74, 0.95, 12.61 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.90: QG2 ILE 51 + QD1 ILE 27 OK 70 71 100 100 1.9-3.8 2.1/4978=60, 4967/2.8=48...(23) QD1 LEU 53 + QD1 ILE 27 OK 67 68 100 98 2.6-3.9 4975/2.1=55, 2.1/4980=41...(22) QD1 ILE 40 - QD1 ILE 27 far 0 99 0 - 6.6-7.6 QG2 ILE 93 - QD1 ILE 27 far 0 78 0 - 9.5-11.9 Violated in 13 structures by 0.04 A. Peak 4980 from cnoeabs.peaks (0.61, 0.95, 12.61 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 53 + QD1 ILE 27 OK 99 99 100 100 2.4-4.8 4976/2.1=61...(26) Violated in 14 structures by 0.16 A. Peak 4983 from cnoeabs.peaks (1.98, 0.95, 12.61 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.73: HG2 PRO 49 + QD1 ILE 27 OK 73 73 100 100 4.2-4.5 2.3/4951=72, 2.3/5638=61...(19) HB3 GLU 28 - QD1 ILE 27 far 0 100 0 - 6.8-7.4 HB VAL 25 - QD1 ILE 27 far 0 93 0 - 7.6-9.6 HB2 LYS 45 - QD1 ILE 27 far 0 60 0 - 8.3-12.1 HB3 LYS 45 - QD1 ILE 27 far 0 60 0 - 9.0-11.7 HB2 GLU 65 - QD1 ILE 27 far 0 100 0 - 9.0-11.8 Violated in 2 structures by 0.00 A. Peak 4984 from cnoeabs.peaks (2.20, 0.95, 12.61 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.94: HB3 GLN 48 + QD1 ILE 27 OK 91 100 95 96 3.8-5.9 5600/4951=48...(11) HB VAL 30 + QD1 ILE 27 OK 27 100 30 91 4.2-6.2 4408/1602=63...(6) HB2 PRO 49 - QD1 ILE 27 far 0 76 0 - 6.5-6.9 HG2 GLU 65 - QD1 ILE 27 far 0 100 0 - 9.1-12.8 Violated in 3 structures by 0.03 A. Peak 4985 from cnoeabs.peaks (2.38, 0.95, 12.61 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.62: HG3 GLN 48 + QD1 ILE 27 OK 48 60 85 95 3.6-7.0 3.0/4984=62, ~5617=33...(9) HG3 MET 50 + QD1 ILE 27 OK 26 100 40 64 6.1-7.6 226/4936=59, 2473/5659=12 Violated in 7 structures by 0.27 A. Peak 4992 from cnoeabs.peaks (0.93, 3.98, 60.18 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + HA GLU 28 OK 100 100 100 100 3.2-3.5 4947=100, 7178/4414=74...(24) QD1 ILE 27 - HA GLU 28 far 0 87 0 - 5.7-5.8 QB ALA 66 - HA GLU 28 far 0 57 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 4993 from cnoeabs.peaks (0.85, 3.98, 60.18 ppm; 4.91 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 30 + HA GLU 28 OK 97 100 100 97 5.5-5.8 4109/1147=71...(6) QG1 VAL 30 + HA GLU 28 OK 92 97 100 96 6.1-6.3 4.2/1147=70, 3.9/4411=51...(6) QD1 ILE 51 + HA GLU 28 OK 82 83 100 99 3.8-4.3 5724=73, 5708/1147=65...(10) QG2 THR 42 - HA GLU 28 far 0 76 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 4994 from cnoeabs.peaks (1.86, 3.98, 60.18 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 27 + HA GLU 28 OK 100 100 100 100 4.1-4.2 89/2.9=92, 2.1/4947=91...(18) Violated in 0 structures by 0.00 A. Peak 4995 from cnoeabs.peaks (1.46, 2.08, 28.54 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 31 + HB2 GLU 28 OK 100 100 100 100 5.1-5.4 4414/3.0=96, 4998/1.8=88...(13) HB ILE 51 - HB2 GLU 28 far 0 100 0 - 7.9-8.9 HG13 ILE 51 - HB2 GLU 28 far 0 68 0 - 8.9-9.9 Violated in 20 structures by 0.18 A. Peak 4996 from cnoeabs.peaks (1.27, 2.08, 28.54 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 26 + HB2 GLU 28 OK 97 99 100 98 4.7-5.1 4987/688=90, 5022/96=80 Violated in 0 structures by 0.00 A. Peak 4997 from cnoeabs.peaks (0.94, 2.08, 28.54 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.98: QG2 ILE 27 + HB2 GLU 28 OK 92 92 100 100 4.9-5.4 4.3/688=81, 4947/3.0=78...(14) QD1 ILE 27 + HB2 GLU 28 OK 70 100 70 100 6.3-6.9 4098/688=75, ~4999=51...(13) QB ALA 66 - HB2 GLU 28 far 0 89 0 - 8.9-9.6 Violated in 2 structures by 0.01 A. Peak 4998 from cnoeabs.peaks (1.46, 1.98, 28.54 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 31 + HB3 GLU 28 OK 100 100 100 100 4.4-4.7 4414/3.0=91, 4995/1.8=70...(17) HB ILE 51 - HB3 GLU 28 far 0 100 0 - 8.1-9.0 HG13 ILE 51 - HB3 GLU 28 far 0 68 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 4999 from cnoeabs.peaks (0.93, 1.98, 28.54 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 27 + HB3 GLU 28 OK 99 99 100 100 4.9-5.4 4947/3.0=87...(17) QD1 ILE 27 - HB3 GLU 28 far 0 93 0 - 6.8-7.4 QD1 ILE 39 - HG3 PRO 74 far 0 58 0 - 7.2-9.1 QB ALA 66 - HB3 GLU 28 far 0 68 0 - 9.6-10.3 Violated in 8 structures by 0.03 A. Peak 5000 from cnoeabs.peaks (1.87, 2.26, 36.84 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 27 + HG2 GLU 28 OK 100 100 100 100 3.0-3.6 89/690=81, 5004/1.8=77...(10) Violated in 0 structures by 0.00 A. Peak 5001 from cnoeabs.peaks (1.47, 2.26, 36.84 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 31 + HG2 GLU 28 OK 98 98 100 100 4.5-5.7 4414/1627=81...(11) HB ILE 51 - HG2 GLU 28 far 0 92 0 - 6.4-8.0 HG LEU 53 - HG2 GLU 28 far 0 65 0 - 7.9-8.7 Violated in 19 structures by 0.69 A. Peak 5003 from cnoeabs.peaks (0.94, 2.26, 36.84 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + HG2 GLU 28 OK 96 97 100 100 3.2-4.6 2.1/5000=66, 4095/690=62...(11) QD1 ILE 27 + HG2 GLU 28 OK 86 98 90 98 4.5-6.1 3.2/5000=54, 4098/690=49...(10) QB ALA 66 - HG2 GLU 28 far 0 81 0 - 8.7-9.6 Violated in 1 structures by 0.01 A. Peak 5004 from cnoeabs.peaks (1.87, 2.47, 36.84 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 27 + HG3 GLU 28 OK 100 100 100 100 3.5-4.2 5000/1.8=80, 89/691=75...(9) Violated in 0 structures by 0.00 A. Peak 5005 from cnoeabs.peaks (1.47, 2.47, 36.84 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 31 + HG3 GLU 28 OK 98 98 100 100 4.4-6.0 5001/1.8=88...(11) HB ILE 51 - HG3 GLU 28 far 0 92 0 - 6.6-8.5 HG LEU 53 - HG3 GLU 28 far 0 65 0 - 8.2-8.9 Violated in 9 structures by 0.44 A. Peak 5006 from cnoeabs.peaks (0.93, 2.47, 36.84 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + HG3 GLU 28 OK 99 99 100 100 3.2-5.1 4972=88, 2.1/5004=81...(13) QD1 ILE 27 + HG3 GLU 28 OK 88 93 95 100 4.9-6.4 3.2/5004=68, 2.8/4972=63...(10) QB ALA 66 - HG3 GLU 28 far 0 68 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 5017 from cnoeabs.peaks (7.31, 4.01, 62.58 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: H THR 26 + HB2 SER 29 OK 99 99 100 100 2.0-3.8 4920=96, 5019/1.8=77...(9) H THR 26 - HB3 SER 89 far 0 74 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 5018 from cnoeabs.peaks (6.99, 4.08, 62.58 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: HZ PHE 88 + HB3 SER 29 OK 97 99 100 98 2.4-3.9 4848=78, 7070/1.8=57...(10) HD21 ASN 24 - HB3 SER 29 far 0 98 0 - 7.1-11.5 HE22 GLN 48 - HB3 SER 29 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 5019 from cnoeabs.peaks (7.31, 4.08, 62.58 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.95: H THR 26 + HB3 SER 29 OK 95 96 100 99 1.9-4.0 4920/1.8=78, 5011/695=60...(7) Violated in 0 structures by 0.00 A. Peak 5025 from cnoeabs.peaks (2.26, 4.38, 61.01 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.87: HG2 MET 50 + HA THR 42 OK 87 87 100 100 2.5-3.8 7091=73, 1.8/7092=69...(16) HG2 GLU 28 - HA SER 29 far 0 100 0 - 6.1-6.5 HG2 GLU 28 - HA THR 42 far 0 92 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 5026 from cnoeabs.peaks (2.00, 4.38, 61.01 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.98: HG2 PRO 49 + HA THR 42 OK 89 91 100 99 5.5-5.6 3.8/5631=78...(9) HB3 GLU 28 + HA SER 29 OK 83 83 100 100 4.5-4.7 97/2.9=75, ~96=68...(17) HG2 PRO 49 - HA SER 29 far 0 100 0 - 7.6-9.4 HB VAL 25 - HA SER 29 far 0 100 0 - 7.6-8.6 HB3 GLU 28 - HA THR 42 far 0 71 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 5028 from cnoeabs.peaks (1.99, 4.01, 62.58 ppm; 5.13 A): 3 out of 4 assignments used, quality = 0.90: HB VAL 25 + HB2 SER 29 OK 75 100 80 94 5.2-7.1 80/4920=76, 2.1/7067=45...(6) HB3 GLU 28 + HB2 SER 29 OK 49 93 60 87 5.3-6.8 97/1642=78, 5026/3.0=33 HB VAL 25 + HB3 SER 89 OK 21 77 40 69 5.9-7.2 ~6726=62, 2.1/5031=8...(4) HG2 PRO 49 - HB2 SER 29 far 0 97 0 - 8.2-10.7 Violated in 3 structures by 0.01 A. Peak 5030 from cnoeabs.peaks (1.27, 4.01, 62.58 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 26 + HB2 SER 29 OK 100 100 100 100 4.1-5.8 4922=99, 678/4920=79...(6) QG2 THR 26 - HB3 SER 89 far 0 77 0 - 7.9-9.6 Violated in 6 structures by 0.05 A. Peak 5031 from cnoeabs.peaks (0.83, 4.01, 62.58 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.98: QG2 VAL 25 + HB2 SER 29 OK 88 97 100 91 2.8-4.5 4089/4920=53, 7067=34...(11) QG2 VAL 30 + HB2 SER 29 OK 79 85 100 94 3.3-4.7 3.9/4105=48...(11) QG2 VAL 25 - HB3 SER 89 poor 16 71 40 56 4.4-6.7 6726/1.8=44, 4747/6733=9...(5) QG1 VAL 30 - HB2 SER 29 far 9 95 10 - 5.5-6.8 QG2 VAL 30 - HB3 SER 89 far 0 58 0 - 6.5-8.6 QG1 VAL 30 - HB3 SER 89 far 0 68 0 - 7.9-10.2 QD2 LEU 62 - HB2 SER 29 far 0 97 0 - 8.3-10.1 QG2 ILE 40 - HB2 SER 29 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 5034 from cnoeabs.peaks (1.26, 4.08, 62.58 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 26 + HB3 SER 29 OK 100 100 100 100 4.1-5.4 4922/1.8=94, 5022/695=80...(4) Violated in 5 structures by 0.01 A. Peak 5035 from cnoeabs.peaks (0.84, 4.08, 62.58 ppm; 4.08 A): 3 out of 5 assignments used, quality = 0.98: QG2 VAL 30 + HB3 SER 29 OK 90 97 100 93 2.9-4.5 3.9/103=50, 5065/5019=40...(8) QG2 VAL 25 + HB3 SER 29 OK 70 85 100 82 2.3-4.2 4.3/5019=42, 7067/1.8=35...(8) QG1 VAL 30 + HB3 SER 29 OK 37 100 45 83 5.3-6.4 3.9/103=50, 5074/4.0=24...(8) QD2 LEU 62 - HB3 SER 29 far 0 100 0 - 8.1-10.3 QG2 ILE 40 - HB3 SER 29 far 0 81 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 5043 from cnoeabs.peaks (0.72, 2.19, 31.35 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 51 + HB VAL 30 OK 100 100 100 100 2.6-3.1 5732=99, 5051/2.1=68...(21) QD1 ILE 40 - HB VAL 30 far 0 63 0 - 5.1-5.4 QG2 ILE 93 - HB3 PRO 92 far 0 62 0 - 5.3-5.5 QG2 ILE 93 - HB VAL 30 far 0 100 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 5044 from cnoeabs.peaks (1.47, 2.19, 31.35 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 31 + HB VAL 30 OK 99 99 100 100 3.7-3.9 703/106=89, 5036/698=72...(25) HB ILE 51 + HB VAL 30 OK 95 96 100 100 4.1-5.3 2.1/5732=88, ~5051=57...(19) HG3 LYS 94 - HB3 PRO 92 far 0 32 0 - 6.9-10.6 QG2 THR 67 - HB VAL 30 far 0 89 0 - 7.6-8.7 HG2 LYS 86 - HB3 PRO 92 far 0 35 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 5045 from cnoeabs.peaks (2.01, 0.85, 24.20 ppm; 4.15 A): 2 out of 7 assignments used, quality = 0.90: HB VAL 25 + QG2 VAL 30 OK 86 90 100 96 4.0-4.7 80/5065=49, 3.0/5049=38...(17) HB2 GLU 23 + QD2 LEU 62 OK 25 53 50 94 5.3-6.1 ~4862=38, ~5953=29...(9) HB VAL 25 - QD2 LEU 62 far 2 43 5 - 5.6-6.4 HG2 PRO 49 - QG2 VAL 30 far 0 99 0 - 6.2-7.3 QE MET 50 - QG2 VAL 30 far 0 76 0 - 9.4-11.5 HB3 MET 50 - QG2 VAL 30 far 0 85 0 - 9.5-10.3 HB2 GLU 23 - QG2 VAL 30 far 0 100 0 - 9.7-10.2 Violated in 2 structures by 0.03 A. Peak 5046 from cnoeabs.peaks (3.52, 0.85, 24.20 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 27 + QG2 VAL 30 OK 99 100 100 100 2.6-3.4 4408/2.1=78...(15) HA ILE 27 - QD2 LEU 62 far 0 52 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 5047 from cnoeabs.peaks (3.50, 0.84, 22.51 ppm; 4.96 A): 2 out of 4 assignments used, quality = 0.97: HA ILE 27 + QG1 VAL 30 OK 94 95 100 100 4.1-4.5 4408/2.1=90, 1143/3.9=70...(12) HA ILE 27 + QG2 VAL 25 OK 41 56 100 73 4.2-4.7 4408/1667=25...(9) HB3 PHE 83 - QG1 VAL 30 far 0 89 0 - 6.8-8.3 HB3 PHE 83 - QG2 VAL 25 far 0 50 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5048 from cnoeabs.peaks (1.46, 0.84, 22.51 ppm; 4.99 A): 5 out of 13 assignments used, quality = 1.00: HB ILE 51 + QG1 VAL 30 OK 100 100 100 100 4.4-5.2 ~5051=74, ~5732=72...(20) QB ALA 31 + QG1 VAL 30 OK 99 99 100 100 3.9-4.2 703/4.2=83, 5036/3.9=66...(30) HG13 ILE 51 + QG1 VAL 30 OK 78 78 100 100 2.8-5.2 ~5051=58, ~5732=56...(18) QG2 THR 67 + QG1 VAL 30 OK 77 100 100 77 5.7-6.4 313/6113=26...(12) QB ALA 31 + QG2 VAL 25 OK 34 60 90 62 6.2-6.8 5.0/1666=21, 703/4110=19...(7) HB ILE 51 - QG2 VAL 25 far 3 63 5 - 6.4-8.2 HG13 ILE 51 - QG2 VAL 25 far 0 43 0 - 6.5-9.3 QG2 THR 67 - QG2 VAL 25 far 0 63 0 - 7.5-8.9 HG12 ILE 80 - QG1 VAL 30 far 0 100 0 - 8.3-9.5 HG3 LYS 63 - QG2 VAL 25 far 0 43 0 - 9.2-10.8 HG3 LYS 94 - QG1 VAL 30 far 0 93 0 - 9.4-12.0 HG2 LYS 63 - QG2 VAL 25 far 0 43 0 - 9.6-11.1 HB2 LYS 41 - QG1 VAL 30 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5049 from cnoeabs.peaks (4.13, 0.85, 24.20 ppm; 4.56 A): 2 out of 6 assignments used, quality = 0.93: HA VAL 25 + QG2 VAL 30 OK 89 93 100 95 4.2-5.1 79/5065=69, 3.0/5045=55...(12) HA GLU 23 + QD2 LEU 62 OK 36 37 100 99 4.0-4.7 4862/2.1=66, 4860/3.1=59...(8) HA3 GLY 22 - QG2 VAL 30 far 0 65 0 - 6.4-7.1 HA VAL 25 - QD2 LEU 62 far 0 45 0 - 6.4-6.9 HA3 GLY 22 - QD2 LEU 62 far 0 28 0 - 6.9-7.7 HA GLU 23 - QG2 VAL 30 far 0 81 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 5050 from cnoeabs.peaks (1.46, 0.85, 24.20 ppm; 4.84 A): 4 out of 11 assignments used, quality = 1.00: QB ALA 31 + QG2 VAL 30 OK 100 100 100 100 4.8-4.9 703/4109=83, 5036/3.9=67...(28) HB ILE 51 + QG2 VAL 30 OK 100 100 100 100 4.7-5.7 2.1/5051=97, ~5732=69...(17) HG13 ILE 51 + QG2 VAL 30 OK 59 65 90 100 4.4-6.5 3.2/5051=85, ~5732=53...(15) HG3 LYS 63 + QD2 LEU 62 OK 23 28 100 81 3.9-5.6 4.9/286=57, 292/5991=14...(10) HG2 LYS 63 - QD2 LEU 62 poor 16 28 75 75 3.9-6.4 4.9/286=57, 293/5991=14...(7) QG2 THR 67 - QG2 VAL 30 far 5 99 5 - 6.3-7.3 QG2 THR 67 - QD2 LEU 62 far 0 51 0 - 7.1-7.8 HB ILE 51 - QD2 LEU 62 far 0 53 0 - 8.2-8.6 HG13 ILE 51 - QD2 LEU 62 far 0 28 0 - 9.2-10.5 HG3 LYS 63 - QG2 VAL 30 far 0 65 0 - 9.6-11.4 QB ALA 31 - QD2 LEU 62 far 0 53 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 5051 from cnoeabs.peaks (0.73, 0.85, 24.20 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.95: QG2 ILE 51 + QG2 VAL 30 OK 95 96 100 99 2.7-3.5 5732/2.1=61...(23) QG2 ILE 93 - QG2 VAL 30 far 0 98 0 - 5.2-6.1 QG2 ILE 51 - QD2 LEU 62 far 0 47 0 - 5.8-6.3 QD1 ILE 40 - QG2 VAL 30 far 0 85 0 - 5.8-6.0 QG2 ILE 93 - QD2 LEU 62 far 0 50 0 - 8.5-9.5 Violated in 1 structures by 0.00 A. Peak 5052 from cnoeabs.peaks (0.61, 0.85, 24.20 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 53 + QG2 VAL 30 OK 98 100 100 98 2.2-2.8 5751/5051=44...(16) QD2 LEU 53 + QD2 LEU 62 OK 52 53 100 99 3.2-3.8 3.1/5819=47, 5962/2.1=47...(19) Violated in 0 structures by 0.00 A. Peak 5056 from cnoeabs.peaks (5.84, 3.75, 66.89 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 33 + HA VAL 30 OK 100 100 100 100 3.5-5.4 2.5/4427=87, 2.5/4426=83...(20) Violated in 2 structures by 0.05 A. Peak 5057 from cnoeabs.peaks (6.22, 3.75, 66.89 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + HA VAL 30 OK 100 100 100 100 4.1-5.1 2.2/4743=94...(19) QE TYR 33 + HA VAL 30 OK 55 100 55 100 5.7-7.2 2.2/5056=76, 4.4/4427=61...(13) Violated in 1 structures by 0.00 A. Peak 5058 from cnoeabs.peaks (6.87, 3.75, 66.89 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.98: QE PHE 34 + HA VAL 30 OK 96 96 100 100 3.5-4.5 2.2/5060=84...(21) HZ PHE 34 + HA VAL 30 OK 56 76 75 98 4.7-6.9 3.8/5060=63, 5068/3.2=37...(14) H VAL 25 - HA VAL 30 far 0 71 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 5059 from cnoeabs.peaks (6.96, 3.75, 66.89 ppm; 3.45 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 88 + HA VAL 30 OK 93 93 100 99 2.0-3.7 4743=70, 2.2/4850=54...(26) HZ PHE 88 + HA VAL 30 OK 86 89 100 98 2.0-3.9 2.2/4743=59, 4850=58...(20) QE PHE 83 - HA VAL 30 far 0 81 0 - 7.1-8.3 QE PHE 70 - HA VAL 30 far 0 100 0 - 7.6-8.3 HZ PHE 83 - HA VAL 30 far 0 92 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 5060 from cnoeabs.peaks (7.43, 3.75, 66.89 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 34 + HA VAL 30 OK 100 100 100 100 3.3-4.9 4680=99, 4682/3.2=70...(24) Violated in 2 structures by 0.06 A. Peak 5062 from cnoeabs.peaks (6.21, 0.85, 24.20 ppm; 5.36 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 88 + QG2 VAL 30 OK 99 99 100 100 3.8-4.8 4749/5108=81, ~4743=62...(21) QE TYR 33 + QG2 VAL 30 OK 53 97 55 100 6.0-7.8 ~4670=54, ~5056=52...(16) QD PHE 88 - QD2 LEU 62 far 0 52 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 5063 from cnoeabs.peaks (6.87, 0.85, 24.20 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 34 + QG2 VAL 30 OK 99 99 100 100 3.6-4.5 2.2/5066=67, ~5070=62...(24) HZ PHE 34 + QG2 VAL 30 OK 73 87 85 99 4.4-6.5 3.8/5066=51, 5068/2.1=44...(17) QE TYR 54 - QD2 LEU 62 far 0 32 0 - 6.7-7.3 QE TYR 54 - QG2 VAL 30 far 0 73 0 - 7.5-8.7 QE PHE 34 - QD2 LEU 62 far 0 51 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 5064 from cnoeabs.peaks (6.96, 0.85, 24.20 ppm; 3.73 A): 2 out of 10 assignments used, quality = 0.99: QE PHE 88 + QG2 VAL 30 OK 97 98 100 99 2.2-3.6 4743/1661=52...(27) HZ PHE 88 + QG2 VAL 30 OK 77 78 100 98 1.9-3.3 4850/1661=38, ~4743=28...(25) QE PHE 70 - QG2 VAL 30 far 0 97 0 - 7.0-7.9 QE PHE 83 - QG2 VAL 30 far 0 68 0 - 7.6-8.7 QE PHE 88 - QD2 LEU 62 far 0 50 0 - 7.6-8.3 HD21 ASN 52 - QG2 VAL 30 far 0 63 0 - 7.6-10.0 HD21 ASN 52 - QD2 LEU 62 far 0 27 0 - 8.2-10.2 HZ PHE 88 - QD2 LEU 62 far 0 35 0 - 8.5-9.4 HE22 GLN 48 - QG2 VAL 30 far 0 81 0 - 8.5-12.2 HZ PHE 83 - QG2 VAL 30 far 0 97 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 5065 from cnoeabs.peaks (7.31, 0.85, 24.20 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.96: H THR 26 + QG2 VAL 30 OK 96 100 100 97 3.0-3.8 5055/3.9=51, 80/5045=41...(10) H THR 26 - QD2 LEU 62 far 0 52 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 5066 from cnoeabs.peaks (7.42, 0.85, 24.20 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 34 + QG2 VAL 30 OK 100 100 100 100 4.4-5.4 5070/2.1=97...(24) Violated in 7 structures by 0.07 A. Peak 5067 from cnoeabs.peaks (6.21, 0.84, 22.51 ppm; 5.29 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 88 + QG1 VAL 30 OK 100 100 100 100 4.5-5.5 ~4743=60, ~6704=54...(19) QE TYR 33 + QG1 VAL 30 OK 90 100 90 100 5.0-6.9 2.2/4654=63...(17) QD PHE 88 + QG2 VAL 25 OK 64 64 100 100 3.5-4.4 4890/2.1=78, ~6706=49...(23) QE TYR 33 - QG2 VAL 25 far 6 62 10 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 5068 from cnoeabs.peaks (6.88, 0.84, 22.51 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 34 + QG1 VAL 30 OK 99 100 100 99 2.0-2.9 2.2/4682=68, 4689=31...(31) HZ PHE 34 + QG1 VAL 30 OK 91 95 100 96 2.8-4.7 3.8/5070=43, 4828=40...(25) QE PHE 34 - QG2 VAL 25 far 0 63 0 - 5.1-6.2 HZ PHE 34 - QG2 VAL 25 far 0 56 0 - 5.9-7.9 QE TYR 54 - QG1 VAL 30 far 0 60 0 - 7.2-8.5 QE TYR 54 - QG2 VAL 25 far 0 31 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 5069 from cnoeabs.peaks (6.97, 0.84, 22.51 ppm; 3.80 A): 5 out of 14 assignments used, quality = 1.00: HZ PHE 88 + QG1 VAL 30 OK 97 99 100 98 3.3-5.1 4850/3.2=52, 4852=30...(22) QE PHE 88 + QG1 VAL 30 OK 74 76 100 98 2.8-4.8 4743/3.2=36, 5064/2.1=34...(25) HZ PHE 88 + QG2 VAL 25 OK 59 60 100 98 2.0-2.7 4878/2.1=36, 4925/4.3=34...(23) QE PHE 70 + QG1 VAL 30 OK 51 100 70 73 4.7-5.6 6160/5110=26...(15) QE PHE 88 + QG2 VAL 25 OK 40 41 100 96 1.9-2.6 4878/2.1=34, ~4890=29...(25) QE PHE 83 - QG1 VAL 30 far 0 96 0 - 5.4-6.9 HD21 ASN 24 - QG2 VAL 25 far 0 41 0 - 6.1-8.9 HD21 ASN 52 - QG1 VAL 30 far 0 93 0 - 6.8-9.7 HZ PHE 83 - QG1 VAL 30 far 0 73 0 - 6.9-8.6 QE PHE 83 - QG2 VAL 25 far 0 57 0 - 8.9-10.0 HD21 ASN 52 - QG2 VAL 25 far 0 54 0 - 8.9-11.7 QE PHE 70 - QG2 VAL 25 far 0 63 0 - 9.0-10.1 HE22 GLN 48 - QG1 VAL 30 far 0 99 0 - 9.0-12.9 HE22 GLN 48 - QG2 VAL 25 far 0 61 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 5070 from cnoeabs.peaks (7.42, 0.84, 22.51 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 34 + QG1 VAL 30 OK 99 99 100 100 2.0-3.0 4682=83, 4680/3.2=38...(33) QD PHE 34 - QG2 VAL 25 far 0 60 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 5071 from cnoeabs.peaks (7.53, 0.84, 22.51 ppm; 5.16 A): 3 out of 5 assignments used, quality = 1.00: H TYR 33 + QG1 VAL 30 OK 100 100 100 100 4.2-5.0 1157/3.2=83, 1149/4.2=63...(22) QD PHE 83 + QG1 VAL 30 OK 61 76 90 89 5.4-6.8 4813/5070=55...(10) H TYR 33 + QG2 VAL 25 OK 32 62 90 57 6.1-6.8 1157/1666=26...(8) H GLN 36 - QG1 VAL 30 far 0 60 0 - 7.6-8.2 QD PHE 83 - QG2 VAL 25 far 0 41 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5072 from cnoeabs.peaks (8.21, 2.19, 31.35 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.92: H SER 29 + HB VAL 30 OK 92 92 100 100 4.9-5.1 100/698=88, 1146/106=71...(11) H GLU 87 - HB3 PRO 92 poor 15 43 35 - 6.1-7.0 H GLY 20 - HB3 PRO 92 far 0 62 0 - 9.0-10.5 Violated in 8 structures by 0.01 A. Peak 5073 from cnoeabs.peaks (8.24, 0.85, 24.20 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.99: H SER 29 + QG2 VAL 30 OK 99 99 100 100 4.1-4.3 1081/3.9=83, 5024=66...(14) H GLY 20 - QG2 VAL 30 far 0 76 0 - 7.1-8.2 H GLY 20 - QD2 LEU 62 far 0 34 0 - 7.4-9.0 H SER 29 - QD2 LEU 62 far 0 51 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 5074 from cnoeabs.peaks (8.21, 0.84, 22.51 ppm; 5.23 A): 2 out of 5 assignments used, quality = 0.82: H SER 29 + QG1 VAL 30 OK 73 73 100 99 5.9-6.0 5072/2.1=78, 100/3.9=64...(12) H SER 29 + QG2 VAL 25 OK 35 39 100 88 4.4-4.8 5011/4.3=48, 4.0/5031=32...(9) H GLY 20 - QG2 VAL 25 poor 18 60 30 - 6.5-7.5 H GLY 20 - QG1 VAL 30 far 0 99 0 - 7.6-8.7 H GLU 87 - QG1 VAL 30 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5076 from cnoeabs.peaks (7.42, 3.89, 55.52 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 34 + HA ALA 31 OK 100 100 100 100 3.2-4.4 4683/5426=87...(14) Violated in 0 structures by 0.00 A. Peak 5077 from cnoeabs.peaks (7.96, 1.46, 17.52 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.99: H VAL 30 + QB ALA 31 OK 97 97 100 100 4.1-4.2 5036=95, 104/703=91...(19) H PHE 34 + QB ALA 31 OK 70 71 100 99 4.4-4.7 1162/2.1=52, 5191=49...(13) Violated in 0 structures by 0.00 A. Peak 5078 from cnoeabs.peaks (7.53, 1.46, 17.52 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H TYR 33 + QB ALA 31 OK 100 100 100 100 4.4-4.9 5163=100, 1084/111=93...(17) H GLN 36 - QB ALA 31 far 0 83 0 - 6.8-7.1 Violated in 11 structures by 0.06 A. Peak 5079 from cnoeabs.peaks (8.79, 1.46, 17.52 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.97: H GLU 28 + QB ALA 31 OK 97 97 100 100 4.4-4.7 2.9/4414=87...(17) H ASN 43 - QB ALA 31 far 0 87 0 - 7.2-8.1 H ILE 16 - QB ALA 31 far 0 73 0 - 8.3-9.2 Violated in 18 structures by 0.09 A. Peak 5080 from cnoeabs.peaks (4.31, 1.46, 17.52 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 32 + QB ALA 31 OK 100 100 100 100 3.7-3.8 3.0/111=86, 5120=70...(18) HA PHE 34 - QB ALA 31 far 0 65 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 5081 from cnoeabs.peaks (3.53, 1.46, 17.52 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 27 + QB ALA 31 OK 93 93 100 100 4.4-4.6 3.2/7178=89, 1148/703=78...(15) Violated in 0 structures by 0.00 A. Peak 5086 from cnoeabs.peaks (2.20, 3.89, 55.52 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 30 + HA ALA 31 OK 99 99 100 100 4.2-4.3 106/3.0=92, 5113/3.6=63...(17) HB2 PRO 49 + HA ALA 31 OK 81 81 100 100 4.8-5.6 ~5093=76, ~5095=64...(16) HB3 GLN 48 - HA ALA 31 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 5087 from cnoeabs.peaks (1.63, 3.89, 55.52 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.99: HG12 ILE 40 + HA ALA 31 OK 99 99 100 100 4.5-4.7 2.1/5426=100, ~5440=76...(16) HB2 MET 50 - HA ALA 31 far 0 87 0 - 8.0-8.9 HB VAL 18 - HA ALA 31 far 0 100 0 - 8.2-9.3 HG12 ILE 27 - HA ALA 31 far 0 68 0 - 8.9-9.4 HD3 LYS 41 - HA ALA 31 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 5088 from cnoeabs.peaks (0.87, 3.89, 55.52 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: QD1 ILE 51 + HA ALA 31 OK 100 100 100 100 2.3-2.8 5723=92, 5708/3.0=46...(19) QG2 VAL 30 - HA ALA 31 far 0 73 0 - 5.4-5.4 QG1 VAL 18 - HA ALA 31 far 0 100 0 - 7.0-8.4 QG2 ILE 37 - HA ALA 31 far 0 78 0 - 7.4-8.1 QG2 ILE 39 - HA ALA 31 far 0 92 0 - 7.7-8.1 QG2 THR 42 - HA ALA 31 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 5089 from cnoeabs.peaks (0.75, 3.89, 55.52 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 40 + HA ALA 31 OK 100 100 100 100 1.8-1.9 5426=100, 5440/2.1=62...(23) QD1 LEU 53 - HA ALA 31 far 0 81 0 - 8.6-9.1 QG2 ILE 93 - HA ALA 31 far 0 65 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 5090 from cnoeabs.peaks (0.87, 1.46, 17.52 ppm; 2.75 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 51 + QB ALA 31 OK 98 99 100 98 1.8-2.0 5088/2.1=48, 5708/703=38...(31) QG1 VAL 30 + QB ALA 31 OK 65 71 100 91 3.9-4.2 4.2/703=25, 3.9/5036=21...(27) QG2 VAL 30 - QB ALA 31 far 0 85 0 - 4.8-4.9 QG2 THR 42 - QB ALA 31 far 0 98 0 - 6.1-7.1 QG2 ILE 39 - QB ALA 31 far 0 83 0 - 6.1-6.6 QG1 VAL 18 - QB ALA 31 far 0 100 0 - 7.3-8.4 QG2 ILE 37 - QB ALA 31 far 0 89 0 - 7.4-8.0 QD2 LEU 62 - QB ALA 31 far 0 63 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 5091 from cnoeabs.peaks (0.75, 1.46, 17.52 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 40 + QB ALA 31 OK 100 100 100 100 1.8-2.3 5440=100, 5426/2.1=69...(25) QD1 LEU 53 - QB ALA 31 far 0 81 0 - 6.6-7.1 QG2 ILE 93 - QB ALA 31 far 0 65 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5092 from cnoeabs.peaks (0.53, 1.46, 17.52 ppm; 5.62 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 40 + QB ALA 31 OK 99 99 100 100 3.9-4.5 2.1/5091=100, 5439=97...(16) Violated in 0 structures by 0.00 A. Peak 5093 from cnoeabs.peaks (1.59, 1.46, 17.52 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.60: HB3 PRO 49 + QB ALA 31 OK 60 63 100 96 2.2-3.0 2.3/5095=56, 1.8/5097=38...(15) QB ALA 76 - QB ALA 31 far 0 98 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 5094 from cnoeabs.peaks (1.69, 1.46, 17.52 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 40 + QB ALA 31 OK 99 100 100 100 3.1-3.7 2041/5440=76...(17) HD3 LYS 35 + QB ALA 31 OK 61 100 95 64 4.9-5.6 5240/5080=46, ~5115=20...(5) HG12 ILE 27 - QB ALA 31 far 0 60 0 - 6.4-6.7 QB ALA 79 - QB ALA 31 far 0 85 0 - 7.0-7.8 HG12 ILE 39 - QB ALA 31 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 5095 from cnoeabs.peaks (1.94, 1.46, 17.52 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HG3 PRO 49 + QB ALA 31 OK 100 100 100 100 1.9-2.6 2.3/5093=72...(15) Violated in 0 structures by 0.00 A. Peak 5096 from cnoeabs.peaks (2.00, 1.46, 17.52 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 49 + QB ALA 31 OK 100 100 100 100 2.5-3.2 1.8/5095=73, 2.3/5093=71...(20) HB3 GLU 28 + QB ALA 31 OK 65 65 100 100 4.4-4.7 3.0/4414=67, 3.0/5001=42...(15) QE MET 50 - QB ALA 31 far 0 65 0 - 6.7-8.3 HB3 MET 50 - QB ALA 31 far 0 76 0 - 6.9-7.8 HB3 GLN 36 - QB ALA 31 far 0 97 0 - 8.5-9.1 HB VAL 25 - QB ALA 31 far 0 96 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 5097 from cnoeabs.peaks (2.22, 1.46, 17.52 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + QB ALA 31 OK 100 100 100 100 2.4-3.3 1.8/5093=80, 2.3/5095=65...(18) HB VAL 30 + QB ALA 31 OK 70 71 100 100 3.7-3.9 106/703=52, 4.0/5036=41...(24) HB3 GLN 48 - QB ALA 31 far 0 78 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 5098 from cnoeabs.peaks (2.63, 1.46, 17.52 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: HB3 ASP 32 + QB ALA 31 OK 99 99 100 100 4.9-5.0 707/111=97, 1.8/5124=91...(17) Violated in 0 structures by 0.00 A. Peak 5099 from cnoeabs.peaks (2.76, 1.46, 17.52 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASP 32 + QB ALA 31 OK 100 100 100 100 4.0-4.3 706/111=89, 5124=83...(12) HB3 PHE 34 + QB ALA 31 OK 91 92 100 99 4.0-4.6 5202/5440=61...(14) HB3 PHE 70 - QB ALA 31 far 0 76 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 5101 from cnoeabs.peaks (0.01, 3.89, 55.52 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HA ALA 31 OK 100 100 100 100 2.7-3.6 5455/5426=96...(18) Violated in 0 structures by 0.00 A. Peak 5102 from cnoeabs.peaks (0.00, 1.46, 17.52 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + QB ALA 31 OK 99 99 100 100 3.0-4.0 5455/5440=92...(20) Violated in 0 structures by 0.00 A. Peak 5104 from cnoeabs.peaks (0.28, 3.75, 66.89 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + HA VAL 30 OK 100 100 100 100 3.9-5.7 2.1/5105=64, ~5108=50...(23) QG2 VAL 68 + HA VAL 30 OK 94 95 100 100 4.4-4.9 6130/3.0=58...(19) QD1 ILE 16 - HA VAL 30 far 0 68 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 5105 from cnoeabs.peaks (-0.19, 3.75, 66.89 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 21 + HA VAL 30 OK 100 100 100 100 3.5-4.6 5108/1661=90...(24) Violated in 0 structures by 0.00 A. Peak 5106 from cnoeabs.peaks (0.29, 2.19, 31.35 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + HB VAL 30 OK 100 100 100 100 3.1-4.0 6130=90, 6123/5732=83...(20) QD1 LEU 21 + HB VAL 30 OK 97 97 100 100 3.9-5.2 ~5108=66, 4824/5804=55...(19) Violated in 0 structures by 0.00 A. Peak 5107 from cnoeabs.peaks (0.28, 0.85, 24.20 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 21 + QG2 VAL 30 OK 99 100 100 99 1.8-2.9 2.1/5108=51, 5109/2.1=26...(33) QG2 VAL 68 + QG2 VAL 30 OK 91 95 100 96 3.6-4.0 6124=29, 6123/5051=26...(26) QD1 LEU 21 - QD2 LEU 62 far 8 53 15 - 4.5-5.7 QD1 ILE 16 - QG2 VAL 30 far 0 68 0 - 5.8-7.3 QG2 VAL 68 - QD2 LEU 62 far 0 46 0 - 7.9-8.8 QD1 ILE 16 - QD2 LEU 62 far 0 30 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5108 from cnoeabs.peaks (-0.18, 0.85, 24.20 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 21 + QG2 VAL 30 OK 100 100 100 100 2.1-3.3 5111/2.1=43, 2.1/5107=43...(29) QD2 LEU 21 - QD2 LEU 62 far 0 53 0 - 6.5-7.6 QD1 ILE 80 - QG2 VAL 30 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5109 from cnoeabs.peaks (0.28, 0.84, 22.51 ppm; 2.91 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 21 + QG1 VAL 30 OK 94 100 100 94 2.1-3.7 4822=31, 5107/2.1=28...(30) QG2 VAL 68 + QG1 VAL 30 OK 89 95 100 94 1.8-2.1 6124=27, 2.1/6133=26...(32) QD1 LEU 21 + QG2 VAL 25 OK 61 64 100 96 2.0-2.9 4911/2.1=47, 4822=34...(27) QD1 ILE 16 - QG1 VAL 30 poor 11 68 30 54 4.0-5.3 4684/4682=17...(14) QG2 VAL 68 - QG2 VAL 25 far 0 56 0 - 5.3-6.3 QD1 ILE 16 - QG2 VAL 25 far 0 36 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 5110 from cnoeabs.peaks (-0.00, 0.84, 22.51 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 68 + QG1 VAL 30 OK 97 97 100 100 2.6-3.6 4685/5070=67, ~6130=50...(27) QG1 VAL 68 - QG2 VAL 25 far 0 59 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 5111 from cnoeabs.peaks (-0.19, 0.84, 22.51 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 21 + QG1 VAL 30 OK 99 100 100 99 2.4-3.3 5108/2.1=67, 4819=35...(27) QD2 LEU 21 + QG2 VAL 25 OK 63 63 100 99 2.5-3.6 4912/2.1=56, ~4911=44...(29) QD1 ILE 80 - QG1 VAL 30 far 0 97 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 5112 from cnoeabs.peaks (0.61, 0.82, 22.47 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 53 + QG2 VAL 25 OK 99 100 100 99 2.2-3.3 4910/2.1=74, 4907/2.1=33...(21) QD2 LEU 53 + QG1 VAL 30 OK 60 64 100 94 3.5-4.1 5052/2.1=47, 5804/2.1=36...(14) Violated in 0 structures by 0.00 A. Peak 5118 from cnoeabs.peaks (1.74, 4.30, 56.98 ppm; 3.16 A): 3 out of 3 assignments used, quality = 1.00: HD2 LYS 35 + HA ASP 32 OK 99 100 100 99 1.8-3.8 5239=55, 1.8/5240=53...(16) HG2 LYS 35 + HA ASP 32 OK 82 83 100 99 3.4-3.7 5236=49, 1.8/5121=41...(15) HB ILE 80 + HA ASP 81 OK 59 65 100 90 3.9-4.3 2.1/7125=44, 367/3.0=42...(15) Violated in 3 structures by 0.00 A. Peak 5119 from cnoeabs.peaks (1.67, 4.30, 56.98 ppm; 4.14 A): 1 out of 7 assignments used, quality = 0.83: HD3 LYS 35 + HA ASP 32 OK 83 83 100 100 1.9-2.8 1.8/5239=83, 5240=79...(18) HB ILE 40 - HA ASP 32 far 0 89 0 - 6.2-6.8 HG12 ILE 40 - HA ASP 32 far 0 71 0 - 6.4-6.8 QB ALA 79 - HA ASP 81 far 0 90 0 - 6.6-7.0 HD3 LYS 94 - HA ASP 81 far 0 83 0 - 7.0-9.0 HD2 LYS 94 - HA ASP 81 far 0 83 0 - 7.0-8.8 QB ALA 79 - HA ASP 32 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 5120 from cnoeabs.peaks (1.45, 4.30, 56.98 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 31 + HA ASP 32 OK 90 90 100 100 3.7-3.8 5080=88, 111/3.0=84...(18) HG12 ILE 80 - HA ASP 81 far 0 90 0 - 6.1-6.4 HD3 LYS 86 - HA ASP 81 far 0 56 0 - 8.4-10.5 HG13 ILE 51 - HA ASP 32 far 0 93 0 - 8.8-9.5 HG3 LYS 94 - HA ASP 81 far 0 89 0 - 8.8-10.7 HB ILE 51 - HA ASP 32 far 0 97 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 5121 from cnoeabs.peaks (1.25, 4.30, 56.98 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: HG3 LYS 35 + HA ASP 32 OK 93 93 100 100 4.3-4.7 1.8/5236=88, 5238=81...(14) HG3 LYS 86 - HA ASP 81 far 0 90 0 - 6.7-8.0 Violated in 20 structures by 0.28 A. Peak 5122 from cnoeabs.peaks (0.84, 4.30, 56.98 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.90: QG2 ILE 80 + HA ASP 81 OK 90 90 100 100 3.1-3.7 7125=97, 368/3.0=49...(18) QG2 ILE 40 - HA ASP 32 far 0 73 0 - 6.3-6.8 QG1 VAL 30 - HA ASP 32 far 0 100 0 - 6.5-6.8 QG2 VAL 30 - HA ASP 32 far 0 99 0 - 7.4-7.6 QG2 ILE 16 - HA ASP 81 far 0 86 0 - 7.6-8.1 QG2 ILE 37 - HA ASP 81 far 0 87 0 - 7.9-8.6 QG2 VAL 25 - HA ASP 32 far 0 78 0 - 8.5-9.2 QG2 ILE 37 - HA ASP 32 far 0 98 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 5123 from cnoeabs.peaks (1.73, 2.75, 40.87 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.93: HD2 LYS 35 + HB2 ASP 32 OK 93 93 100 100 3.8-5.9 5126/1.8=90, 5239/3.0=80...(11) Violated in 18 structures by 0.36 A. Peak 5124 from cnoeabs.peaks (1.46, 2.75, 40.87 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 31 + HB2 ASP 32 OK 99 99 100 100 4.0-4.3 111/706=93, 5127/1.8=67...(12) HG13 ILE 51 - HB2 ASP 32 far 0 76 0 - 9.0-9.9 HB ILE 51 - HB2 ASP 32 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5126 from cnoeabs.peaks (1.72, 2.62, 40.87 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.56: HD2 LYS 35 + HB3 ASP 32 OK 56 87 65 100 3.8-6.3 5123/1.8=67...(12) HD2 LYS 77 - HB3 ASP 12 far 0 74 0 - 6.6-13.2 HB ILE 80 - HB3 ASP 12 far 0 98 0 - 9.1-14.5 Violated in 19 structures by 1.23 A. Peak 5127 from cnoeabs.peaks (1.45, 2.62, 40.87 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 31 + HB3 ASP 32 OK 90 90 100 100 4.9-5.0 3.5/707=86, 5124/1.8=82...(17) HG12 ILE 80 - HB3 ASP 12 far 0 97 0 - 8.9-13.5 HG13 ILE 51 - HB3 ASP 32 far 0 93 0 - 9.4-10.7 HB ILE 51 - HB3 ASP 32 far 0 97 0 - 9.9-10.9 Violated in 20 structures by 0.23 A. Peak 5128 from cnoeabs.peaks (0.85, 2.62, 40.87 ppm; 5.32 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 30 + HB3 ASP 32 OK 91 100 100 91 6.0-6.5 4.2/5138=58...(7) QG1 VAL 30 + HB3 ASP 32 OK 87 99 100 89 6.2-6.6 4.2/5138=58, 5071/115=33...(6) QD1 ILE 51 + HB3 ASP 32 OK 58 76 90 85 6.3-7.0 5708/5138=37...(6) QG2 ILE 16 - HB3 ASP 12 far 0 81 0 - 6.9-9.7 QG2 ILE 80 - HB3 ASP 12 far 0 97 0 - 9.0-13.3 QG1 VAL 18 - HB3 ASP 32 far 0 81 0 - 9.1-10.4 QG2 ILE 37 - HB3 ASP 12 far 0 98 0 - 9.7-12.9 Violated in 11 structures by 0.03 A. Peak 5130 from cnoeabs.peaks (1.96, 2.62, 40.87 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.97: HG3 PRO 73 + HB3 ASP 12 OK 87 88 100 100 3.0-5.6 2.3/5132=83, 2.3/5131=79...(4) HB3 GLU 28 + HB3 ASP 32 OK 76 95 100 80 5.4-5.8 4998/5098=45, 97/1230=29...(5) HB2 LYS 77 - HB3 ASP 12 far 9 91 10 - 4.8-11.5 HG3 PRO 49 - HB3 ASP 32 far 0 71 0 - 6.8-8.5 HG3 PRO 74 - HB3 ASP 12 far 0 81 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 5131 from cnoeabs.peaks (2.15, 2.62, 40.87 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.89: HB2 PRO 73 + HB3 ASP 12 OK 89 91 100 98 3.2-4.8 1.8/5132=84, ~4502=55...(4) HB3 LYS 35 - HB3 ASP 32 far 0 97 0 - 6.4-7.1 HB2 PHE 88 - HB3 ASP 32 far 0 65 0 - 9.4-11.2 Violated in 1 structures by 0.00 A. Peak 5132 from cnoeabs.peaks (2.30, 2.62, 40.87 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.96: HB3 PRO 73 + HB3 ASP 12 OK 96 97 100 99 2.5-4.5 1.8/5131=73, 7198=68...(5) HG3 GLN 36 - HB3 ASP 32 far 0 100 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 5133 from cnoeabs.peaks (3.04, 2.62, 40.87 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.94: HE2 LYS 35 + HB3 ASP 32 OK 78 83 95 99 4.3-6.5 3.0/5126=65, ~5123=41...(10) HE3 LYS 35 + HB3 ASP 32 OK 73 83 90 99 4.7-6.3 3.0/5126=65, ~5123=41...(9) HE2 LYS 41 - HB3 ASP 12 far 0 94 0 - 9.2-16.7 Violated in 3 structures by 0.07 A. Peak 5134 from cnoeabs.peaks (3.02, 4.30, 56.98 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 35 + HA ASP 32 OK 98 99 100 99 2.8-4.6 3.0/5240=54, 3.0/5239=52...(15) HE2 LYS 35 + HA ASP 32 OK 98 99 100 99 2.3-4.1 3.0/5240=54, 3.0/5239=52...(14) Violated in 0 structures by 0.00 A. Peak 5137 from cnoeabs.peaks (8.71, 2.75, 40.87 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H ALA 31 + HB2 ASP 32 OK 100 100 100 100 4.7-4.9 109/706=97, 703/5124=79...(12) H ILE 40 - HB2 ASP 32 far 0 100 0 - 9.2-9.9 Violated in 3 structures by 0.00 A. Peak 5138 from cnoeabs.peaks (8.69, 2.62, 40.87 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.93: H ALA 31 + HB3 ASP 32 OK 93 93 100 100 4.9-5.3 109/707=91, 2.9/5127=78...(15) H ILE 40 - HB3 ASP 32 far 0 81 0 - 10.0-10.6 Violated in 10 structures by 0.02 A. Peak 5140 from cnoeabs.peaks (6.95, 4.20, 60.73 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 88 + HA TYR 33 OK 100 100 100 100 4.3-5.8 5142/3.0=77, 4745/3.0=76...(12) HZ PHE 83 + HA TYR 33 OK 89 99 100 90 5.3-6.1 7170/5153=51...(9) HZ PHE 88 - HA TYR 33 far 7 68 10 - 6.2-7.7 QE PHE 70 - HA TYR 33 far 0 93 0 - 7.8-8.4 Violated in 9 structures by 0.12 A. Peak 5141 from cnoeabs.peaks (7.43, 3.09, 39.80 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 34 + HB2 TYR 33 OK 100 100 100 100 4.0-4.7 4794/1.8=95, 4820/2.5=79...(17) Violated in 7 structures by 0.03 A. Peak 5142 from cnoeabs.peaks (6.95, 3.09, 39.80 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 88 + HB2 TYR 33 OK 100 100 100 100 2.1-4.1 4744=79, 4745/1.8=75...(22) HZ PHE 83 - HB2 TYR 33 far 0 100 0 - 6.8-7.5 QE PHE 70 - HB2 TYR 33 far 0 87 0 - 8.7-9.1 Violated in 1 structures by 0.00 A. Peak 5143 from cnoeabs.peaks (8.33, 3.09, 39.80 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.99: H LYS 35 + HB2 TYR 33 OK 93 95 100 99 5.4-5.6 1086/118=81, 4444/3.0=58...(6) H ASP 32 + HB2 TYR 33 OK 81 83 100 97 5.0-5.4 112/710=73, 3.9/5168=55...(7) Violated in 0 structures by 0.00 A. Peak 5144 from cnoeabs.peaks (8.33, 2.82, 39.80 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.99: H LYS 35 + HB3 TYR 33 OK 94 95 100 99 4.7-5.0 1086/119=89, 4.3/4794=67...(6) H ASP 32 + HB3 TYR 33 OK 79 83 100 95 4.4-5.0 112/711=74, 1150/4427=46...(7) H LYS 94 - HB3 TYR 33 far 0 78 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 5145 from cnoeabs.peaks (6.96, 2.82, 39.80 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.98: QE PHE 88 + HB3 TYR 33 OK 90 90 100 100 2.1-4.1 4745=76, 4744/1.8=62...(21) HZ PHE 88 + HB3 TYR 33 OK 82 92 90 100 3.7-5.5 2.2/4745=66, ~4744=47...(19) QE PHE 83 - HB3 TYR 33 poor 17 85 20 - 5.0-6.1 HZ PHE 83 - HB3 TYR 33 far 0 89 0 - 6.1-7.2 QE PHE 70 - HB3 TYR 33 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 5146 from cnoeabs.peaks (7.42, 2.82, 39.80 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 34 + HB3 TYR 33 OK 99 99 100 100 2.3-3.2 4794=98, 723/119=79...(19) Violated in 0 structures by 0.00 A. Peak 5147 from cnoeabs.peaks (6.96, 5.84, 132.43 ppm; 5.48 A): 5 out of 5 assignments used, quality = 1.00: QE PHE 88 + QD TYR 33 OK 97 97 100 100 2.0-4.3 2.2/6701=97, 5142/2.5=92...(17) HZ PHE 83 + QD TYR 33 OK 97 97 100 100 3.8-5.4 4841/2.2=95, ~4817=78...(10) HZ PHE 88 + QD TYR 33 OK 81 81 100 100 4.2-6.1 3.8/6701=80, 2.2/4811=77...(20) QE PHE 83 + QD TYR 33 OK 71 71 100 100 3.0-4.7 ~4841=79, ~4664=79...(15) QE PHE 70 + QD TYR 33 OK 42 98 65 66 6.2-7.4 4675/4820=25...(6) Violated in 0 structures by 0.00 A. Peak 5148 from cnoeabs.peaks (6.88, 5.84, 132.43 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QD TYR 33 OK 100 100 100 100 1.9-3.2 4815=100, 2.2/4657=98...(22) HZ PHE 34 + QD TYR 33 OK 95 95 100 100 3.9-5.0 2.2/4815=96, 3.8/4657=83...(17) Violated in 0 structures by 0.00 A. Peak 5149 from cnoeabs.peaks (7.43, 6.22, 118.89 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 34 + QE TYR 33 OK 97 97 100 100 3.9-4.5 4820/2.2=96, 4794/4.4=75...(20) Violated in 0 structures by 0.00 A. Peak 5150 from cnoeabs.peaks (6.97, 6.22, 118.89 ppm; 4.47 A): 3 out of 5 assignments used, quality = 0.99: QE PHE 83 + QE TYR 33 OK 84 85 100 100 3.3-4.0 2.2/4841=86, 2.2/4664=85...(12) QE PHE 88 + QE TYR 33 OK 79 79 100 100 3.8-5.8 4811/2.2=53, ~6701=51...(25) HZ PHE 83 + QE TYR 33 OK 76 77 100 99 3.9-5.3 4841=76, 2.2/4817=65...(11) HZ PHE 88 - QE TYR 33 far 0 90 0 - 6.1-7.7 QE PHE 70 - QE TYR 33 far 0 97 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 5151 from cnoeabs.peaks (6.88, 6.22, 118.89 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 34 + QE TYR 33 OK 97 97 100 100 2.8-4.0 4815/2.2=66...(25) HZ PHE 34 + QE TYR 33 OK 71 89 80 100 2.8-6.1 4829/5161=58, ~4815=42...(20) Violated in 0 structures by 0.00 A. Peak 5152 from cnoeabs.peaks (7.43, 5.84, 132.43 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 34 + QD TYR 33 OK 100 100 100 100 1.9-2.8 4820=100, 4794/2.5=96...(25) Violated in 0 structures by 0.00 A. Peak 5153 from cnoeabs.peaks (7.63, 4.20, 60.73 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 36 + HA TYR 33 OK 99 100 100 100 2.0-4.5 5264=86, 1.7/5263=66...(9) Violated in 0 structures by 0.00 A. Peak 5155 from cnoeabs.peaks (4.48, 6.22, 118.89 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.89: HA PHE 88 + QE TYR 33 OK 89 97 100 93 2.6-4.4 3.0/4672=50, 3679=47...(8) HA LYS 86 - QE TYR 33 far 4 83 5 - 5.7-6.9 HA ASP 84 - QE TYR 33 far 0 75 0 - 6.3-8.0 Violated in 1 structures by 0.01 A. Peak 5156 from cnoeabs.peaks (3.47, 6.22, 118.89 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.92: HB3 PHE 83 + QE TYR 33 OK 92 93 100 100 3.4-4.4 2.4/4664=83...(11) HB2 SER 89 - QE TYR 33 far 0 65 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 5157 from cnoeabs.peaks (3.43, 6.22, 118.89 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 83 + QE TYR 33 OK 97 97 100 100 2.3-3.9 2.4/4664=86...(12) HB2 PHE 34 - QE TYR 33 far 9 88 10 - 5.7-7.0 HB2 SER 89 - QE TYR 33 far 0 77 0 - 6.5-8.3 HA ILE 80 - QE TYR 33 far 0 89 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 5158 from cnoeabs.peaks (7.56, 6.22, 118.89 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 83 + QE TYR 33 OK 97 97 100 100 2.9-3.7 4732=69, 2.2/4817=58...(15) H TYR 33 - QE TYR 33 far 0 57 0 - 6.1-6.2 H ILE 80 - QE TYR 33 far 0 88 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 5159 from cnoeabs.peaks (2.17, 6.22, 118.89 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.96: HB2 PHE 88 + QE TYR 33 OK 96 96 100 100 4.1-6.2 3.0/4666=79...(13) HG3 GLU 87 - QE TYR 33 poor 7 65 40 27 3.9-7.8 3674/4666=14, 4363/1013=14 HB VAL 30 - QE TYR 33 far 0 77 0 - 8.1-9.6 HB3 PRO 92 - QE TYR 33 far 0 97 0 - 9.1-10.2 HB3 LYS 35 - QE TYR 33 far 0 90 0 - 9.5-10.1 Violated in 10 structures by 0.25 A. Peak 5160 from cnoeabs.peaks (1.10, 6.22, 118.89 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.97: QG2 VAL 95 + QE TYR 33 OK 97 97 100 100 3.4-4.9 6906/5161=95...(12) HG LEU 21 + QE TYR 33 OK 20 97 25 85 6.4-9.4 2.1/4778=38...(9) Violated in 0 structures by 0.00 A. Peak 5161 from cnoeabs.peaks (0.79, 6.22, 118.89 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 93 + QE TYR 33 OK 95 97 100 99 2.0-3.5 6813=49, 4855/2.2=45...(18) QG1 VAL 25 - QE TYR 33 far 0 95 0 - 8.2-10.0 Violated in 2 structures by 0.01 A. Peak 5162 from cnoeabs.peaks (0.70, 6.22, 118.89 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.83: QG2 ILE 93 + QE TYR 33 OK 83 83 100 100 4.3-5.9 3.1/5161=89...(16) QG2 ILE 51 - QE TYR 33 far 0 88 0 - 8.5-10.2 Violated in 11 structures by 0.31 A. Peak 5165 from cnoeabs.peaks (2.62, 4.20, 60.73 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 32 + HA TYR 33 OK 98 100 100 98 4.0-4.2 4115/3.0=83, 5168/3.0=59...(4) Violated in 0 structures by 0.00 A. Peak 5166 from cnoeabs.peaks (2.41, 4.20, 60.73 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 36 + HA TYR 33 OK 98 99 100 99 4.3-5.9 3.5/5153=70, 3.5/5263=59...(8) Violated in 16 structures by 0.35 A. Peak 5168 from cnoeabs.peaks (2.62, 3.09, 39.80 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASP 32 + HB2 TYR 33 OK 97 100 100 98 4.0-4.5 4115/710=85, 5165/3.0=73...(5) Violated in 0 structures by 0.00 A. Peak 5169 from cnoeabs.peaks (0.83, 3.09, 39.80 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 30 + HB2 TYR 33 OK 99 99 100 100 4.8-5.6 3.2/4426=69...(18) QG2 VAL 30 + HB2 TYR 33 OK 95 96 100 100 5.2-5.8 3.2/4426=69, ~4427=50...(16) QG2 VAL 25 - HB2 TYR 33 poor 18 89 45 45 5.8-6.6 1666/4426=21, 5071/710=9...(5) QG2 ILE 37 - HB2 TYR 33 far 0 93 0 - 9.1-9.8 QG2 ILE 40 - HB2 TYR 33 far 0 85 0 - 9.2-9.6 Violated in 19 structures by 0.25 A. Peak 5170 from cnoeabs.peaks (0.84, 2.82, 39.80 ppm; 4.42 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 30 + HB3 TYR 33 OK 100 100 100 100 3.4-4.4 3.2/4427=68...(20) QG2 VAL 30 + HB3 TYR 33 OK 100 100 100 100 4.6-5.4 1661/4427=69...(18) QG2 VAL 25 + HB3 TYR 33 OK 24 68 75 47 5.6-6.4 1666/4427=21...(7) QG1 VAL 18 - HB3 TYR 33 poor 9 68 30 42 5.2-6.8 4697/6702=15...(5) QD1 ILE 51 - HB3 TYR 33 far 6 63 10 - 5.8-6.9 QG2 ILE 40 - HB3 TYR 33 far 0 63 0 - 7.9-8.6 QG2 ILE 37 - HB3 TYR 33 far 0 100 0 - 8.0-8.9 QG2 ILE 16 - HB3 TYR 33 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 5172 from cnoeabs.peaks (6.98, 4.33, 61.55 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 83 + HA PHE 34 OK 94 100 100 94 1.9-2.8 2.2/4804=48, 2.2/7155=27...(18) QE PHE 70 + HA PHE 34 OK 91 93 100 98 4.0-4.6 2.2/5182=46, ~4773=29...(23) HZ PHE 88 - HA PHE 34 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 5173 from cnoeabs.peaks (6.82, 3.41, 39.73 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 70 + HB2 PHE 34 OK 100 100 100 100 1.9-2.7 4773=100, 4856/2.4=73...(27) Violated in 0 structures by 0.00 A. Peak 5174 from cnoeabs.peaks (6.97, 2.77, 39.73 ppm; 4.36 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 70 + HB3 PHE 34 OK 100 100 100 100 3.2-4.3 2.2/5175=78, ~4773=62...(26) QE PHE 83 + HB3 PHE 34 OK 89 90 100 99 4.0-4.9 ~4813=45, ~4804=38...(22) HZ PHE 83 + HB3 PHE 34 OK 46 83 60 93 5.1-6.7 4804/3.0=49, ~5172=22...(15) QE PHE 88 - HB3 PHE 34 poor 17 85 20 - 5.7-7.9 HZ PHE 88 - HB3 PHE 34 far 0 96 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 5175 from cnoeabs.peaks (6.83, 2.77, 39.73 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 70 + HB3 PHE 34 OK 100 100 100 100 2.9-3.8 4774=91, 4773/1.8=87...(26) Violated in 0 structures by 0.00 A. Peak 5176 from cnoeabs.peaks (6.98, 7.43, 131.99 ppm; 4.58 A): 5 out of 6 assignments used, quality = 1.00: QE PHE 83 + QD PHE 34 OK 98 98 100 100 2.0-3.3 2.2/4813=75, 4812=43...(28) QE PHE 70 + QD PHE 34 OK 97 97 100 100 2.0-3.4 2.2/4856=94, ~4846=63...(34) HZ PHE 83 + QD PHE 34 OK 57 59 100 98 4.1-5.3 3.8/4813=56...(18) QE PHE 88 + QD PHE 34 OK 57 62 95 97 3.2-6.4 2.2/4819=35...(17) HZ PHE 88 + QD PHE 34 OK 46 99 50 93 4.8-7.5 4850/5060=58...(13) HD21 ASN 52 - QD PHE 34 far 0 97 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 5177 from cnoeabs.peaks (7.54, 6.88, 130.24 ppm; 4.82 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 83 + QE PHE 34 OK 94 95 100 100 2.0-3.6 4813/2.2=80, 2.4/5212=67...(22) H TYR 33 + QE PHE 34 OK 90 92 100 98 5.3-5.9 715/4815=55, 4676/2.2=50...(10) H ILE 80 + QE PHE 34 OK 40 65 70 87 4.3-7.5 3.7/4686=32, 982/6590=26...(11) Violated in 0 structures by 0.00 A. Peak 5178 from cnoeabs.peaks (7.55, 7.43, 131.99 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 83 + QD PHE 34 OK 97 97 100 100 2.4-3.9 4813=91, 4735/4681=62...(31) H TYR 33 + QD PHE 34 OK 83 84 100 100 3.5-4.8 4.0/4794=58, 4.6/723=54...(17) H ILE 80 + QD PHE 34 OK 28 75 40 93 4.8-7.5 3.7/4681=64, 3.6/6466=45...(14) Violated in 0 structures by 0.00 A. Peak 5179 from cnoeabs.peaks (7.82, 4.33, 61.55 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H ILE 37 + HA PHE 34 OK 100 100 100 100 3.4-3.8 5292=99, 5317/3.5=60...(7) Violated in 0 structures by 0.00 A. Peak 5182 from cnoeabs.peaks (6.83, 4.33, 61.55 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.98: HZ PHE 70 + HA PHE 34 OK 98 98 100 100 3.4-4.9 4773/3.0=76, 5175/3.0=71...(17) Violated in 1 structures by 0.02 A. Peak 5184 from cnoeabs.peaks (5.85, 4.33, 61.55 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 33 + HA PHE 34 OK 99 99 100 100 3.1-4.4 4671=89, 123/3.0=73...(16) Violated in 0 structures by 0.00 A. Peak 5185 from cnoeabs.peaks (5.85, 7.43, 131.99 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 33 + QD PHE 34 OK 99 99 100 100 1.9-2.8 5152=100, 2.5/4794=98...(25) Violated in 0 structures by 0.00 A. Peak 5186 from cnoeabs.peaks (6.21, 6.88, 130.24 ppm; 5.43 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QE PHE 34 OK 97 97 100 100 3.0-4.9 6701/4815=72...(18) QE TYR 33 + QE PHE 34 OK 93 93 100 100 2.8-4.0 2.2/4815=95...(25) Violated in 0 structures by 0.00 A. Peak 5187 from cnoeabs.peaks (5.83, 6.88, 130.24 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 33 + QE PHE 34 OK 92 92 100 100 1.9-3.2 4820/2.2=91, ~4794=74...(23) Violated in 0 structures by 0.00 A. Peak 5194 from cnoeabs.peaks (0.84, 4.33, 61.55 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.99: QG2 ILE 37 + HA PHE 34 OK 97 100 100 97 4.4-5.1 745/5292=55...(13) QG1 VAL 30 + HA PHE 34 OK 73 100 75 98 4.9-6.0 4682/1743=65...(16) QD1 ILE 51 - HA PHE 34 far 0 63 0 - 6.4-7.3 QG1 VAL 18 - HA PHE 34 far 0 68 0 - 6.6-7.2 QG2 ILE 40 - HA PHE 34 far 0 63 0 - 6.8-7.3 QG2 VAL 30 - HA PHE 34 far 0 100 0 - 7.1-8.0 QG2 ILE 16 - HA PHE 34 far 0 93 0 - 7.6-8.4 QG2 VAL 25 - HA PHE 34 far 0 68 0 - 8.7-9.5 QG2 ILE 80 - HA PHE 34 far 0 100 0 - 9.1-9.5 Violated in 20 structures by 0.35 A. Peak 5195 from cnoeabs.peaks (0.75, 4.33, 61.55 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 40 + HA PHE 34 OK 100 100 100 100 3.9-4.5 5446/3.0=84, 5447/3.0=80...(16) QG2 ILE 93 - HA PHE 34 far 0 63 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 5197 from cnoeabs.peaks (1.66, 3.41, 39.73 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 79 + HB2 PHE 34 OK 96 96 100 100 2.9-3.9 4681/2.4=95...(17) HG12 ILE 40 + HB2 PHE 34 OK 90 90 100 100 3.9-4.6 2.1/5199=94, ~5446=81...(19) HB ILE 40 + HB2 PHE 34 OK 58 68 85 100 5.8-6.6 3.2/5199=81, ~5446=64...(15) HD3 LYS 35 - HB2 PHE 34 far 0 60 0 - 7.6-8.2 HB VAL 18 - HB2 PHE 34 far 0 85 0 - 7.9-8.5 HB2 MET 50 - HB2 PHE 34 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 5198 from cnoeabs.peaks (0.84, 3.41, 39.73 ppm; 4.24 A): 4 out of 9 assignments used, quality = 1.00: QG1 VAL 30 + HB2 PHE 34 OK 100 100 100 100 4.2-5.4 5070/2.4=84, 5201/1.8=40...(19) QG2 ILE 37 + HB2 PHE 34 OK 95 100 100 96 4.1-5.0 4777/4773=45...(16) QG2 ILE 40 + HB2 PHE 34 OK 62 63 100 100 4.8-5.6 3.3/5447=63, ~5446=45...(20) QD1 ILE 51 + HB2 PHE 34 OK 38 63 70 86 5.0-6.1 5712/2.4=32...(9) QG2 ILE 16 - HB2 PHE 34 far 0 93 0 - 6.1-7.0 QG1 VAL 18 - HB2 PHE 34 far 0 68 0 - 6.6-7.2 QG2 VAL 30 - HB2 PHE 34 far 0 100 0 - 6.8-7.8 QG2 ILE 80 - HB2 PHE 34 far 0 100 0 - 8.6-9.5 QG2 VAL 25 - HB2 PHE 34 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 5199 from cnoeabs.peaks (0.74, 3.41, 39.73 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.98: QD1 ILE 40 + HB2 PHE 34 OK 98 98 100 100 2.4-3.3 5447=91, 5446/1.8=87...(22) QG2 ILE 51 - HB2 PHE 34 far 0 78 0 - 6.7-8.2 QG2 ILE 93 - HB2 PHE 34 far 0 85 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5200 from cnoeabs.peaks (1.66, 2.77, 39.73 ppm; 5.09 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 79 + HB3 PHE 34 OK 96 96 100 100 4.4-5.3 4681/2.4=95...(16) HG12 ILE 40 + HB3 PHE 34 OK 90 90 100 100 3.9-4.8 2.1/5202=98, ~5447=78...(18) HB ILE 40 + HB3 PHE 34 OK 68 68 100 100 5.3-6.2 3.2/5202=87, ~5447=62...(16) HD3 LYS 35 - HB3 PHE 34 far 6 60 10 - 6.5-7.3 HB VAL 18 - HB3 PHE 34 far 0 85 0 - 7.6-8.4 HB2 MET 50 - HB3 PHE 34 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 5201 from cnoeabs.peaks (0.84, 2.77, 39.73 ppm; 4.13 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 30 + HB3 PHE 34 OK 100 100 100 100 3.2-4.3 5070/2.4=81, 5192/719=38...(21) QG2 ILE 40 + HB3 PHE 34 OK 73 73 100 100 4.5-5.0 3.3/5202=65, ~5447=41...(20) QG2 ILE 37 + HB3 PHE 34 OK 23 98 25 92 5.5-6.4 4777/5175=38...(13) QG2 VAL 30 - HB3 PHE 34 far 0 99 0 - 5.7-6.6 QG2 ILE 16 - HB3 PHE 34 far 0 97 0 - 6.9-8.1 QG2 VAL 25 - HB3 PHE 34 far 0 78 0 - 7.6-8.4 QG2 ILE 80 - HB3 PHE 34 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 5202 from cnoeabs.peaks (0.75, 2.77, 39.73 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 40 + HB3 PHE 34 OK 100 100 100 100 1.9-2.7 5446=86, 5447/1.8=73...(25) QG2 ILE 93 - HB3 PHE 34 far 0 63 0 - 9.3-9.9 QD1 LEU 53 - HB3 PHE 34 far 0 83 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 5203 from cnoeabs.peaks (1.66, 7.43, 131.99 ppm; 4.68 A): 3 out of 8 assignments used, quality = 1.00: QB ALA 79 + QD PHE 34 OK 98 98 100 100 1.9-4.1 4775/4856=76...(25) HG12 ILE 40 + QD PHE 34 OK 77 81 95 100 5.2-6.2 2.1/4683=90, ~5446=62...(15) HB VAL 18 + QD PHE 34 OK 74 75 100 100 5.7-6.1 2.1/4692=64, ~4690=61...(14) HB ILE 40 - QD PHE 34 far 0 77 0 - 6.3-7.6 HD3 LYS 35 - QD PHE 34 far 0 70 0 - 7.3-8.1 HB2 MET 50 - QD PHE 34 far 0 96 0 - 8.8-10.4 HD2 LYS 94 - QD PHE 34 far 0 87 0 - 9.9-11.4 HG12 ILE 27 - QD PHE 34 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5204 from cnoeabs.peaks (0.83, 7.43, 131.99 ppm; 3.63 A): 4 out of 7 assignments used, quality = 1.00: QG1 VAL 30 + QD PHE 34 OK 99 99 100 100 2.0-3.0 5070=98, 3.2/4680=43...(32) QG2 VAL 30 + QD PHE 34 OK 85 95 90 99 4.4-5.4 2.1/5070=71, 3.2/4680=43...(24) QG2 ILE 37 + QD PHE 34 OK 52 92 60 95 4.0-5.5 4777/4856=35...(17) QG2 ILE 16 + QD PHE 34 OK 32 99 35 94 4.8-5.8 1302/4635=47...(15) QG2 ILE 40 - QD PHE 34 poor 17 84 20 - 4.7-6.1 QG2 VAL 25 - QD PHE 34 far 0 87 0 - 6.0-7.0 QG2 ILE 80 - QD PHE 34 far 0 97 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 5205 from cnoeabs.peaks (0.73, 7.43, 131.99 ppm; 5.37 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 51 + QD PHE 34 OK 98 98 100 100 5.0-6.3 2524/5712=77...(10) QD1 ILE 40 + QD PHE 34 OK 75 75 100 100 2.9-4.2 5199/2.4=81...(21) QG2 ILE 93 - QD PHE 34 far 5 99 5 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 5206 from cnoeabs.peaks (1.65, 6.88, 130.24 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 18 + QE PHE 34 OK 93 93 100 100 3.4-4.3 2.1/4690=92, ~4830=63...(20) QB ALA 79 + QE PHE 34 OK 89 89 100 100 2.3-4.5 4681/2.2=94...(20) HG12 ILE 40 - QE PHE 34 far 0 97 0 - 7.4-8.2 HD2 LYS 94 - QE PHE 34 far 0 68 0 - 7.8-9.4 HD3 LYS 94 - QE PHE 34 far 0 68 0 - 8.2-10.6 HG3 GLN 19 - QE PHE 34 far 0 100 0 - 8.2-9.9 HG12 ILE 27 - QE PHE 34 far 0 99 0 - 9.7-11.5 HB2 MET 50 - QE PHE 34 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 5207 from cnoeabs.peaks (1.10, 6.88, 130.24 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 95 + QE PHE 34 OK 100 100 100 100 2.5-4.0 6906/4833=77...(23) HG LEU 21 + QE PHE 34 OK 84 100 85 99 5.2-6.3 2.1/4692=64, ~4832=46...(17) QG2 THR 99 - QE PHE 34 far 0 85 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 5208 from cnoeabs.peaks (0.97, 6.88, 130.24 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 95 + QE PHE 34 OK 98 98 100 100 2.0-3.9 6853/4833=67...(20) QB ALA 66 + QE PHE 34 OK 86 97 100 89 4.6-5.9 4821/4786=33...(12) QD1 ILE 27 - QE PHE 34 far 0 76 0 - 7.1-10.4 QD1 LEU 62 - QE PHE 34 far 0 63 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5209 from cnoeabs.peaks (0.85, 6.88, 130.24 ppm; 3.79 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 30 + QE PHE 34 OK 100 100 100 100 3.6-4.5 5066/2.2=45, ~5070=44...(24) QG1 VAL 30 + QE PHE 34 OK 98 99 100 100 2.0-2.9 5070/2.2=75, 5068=51...(31) QG1 VAL 18 + QE PHE 34 OK 80 81 100 99 2.0-3.3 2.1/4690=69, ~4830=42...(19) QG2 ILE 16 + QE PHE 34 OK 59 85 75 93 4.5-6.0 3.1/4632=47...(14) QD1 ILE 51 - QE PHE 34 poor 19 76 25 - 4.4-6.0 QG2 ILE 80 - QE PHE 34 far 15 100 15 - 5.0-7.3 QG2 ILE 37 - QE PHE 34 far 0 100 0 - 5.5-6.7 QD2 LEU 62 - QE PHE 34 far 0 97 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 5210 from cnoeabs.peaks (0.79, 6.88, 130.24 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 93 + QE PHE 34 OK 100 100 100 100 2.9-3.8 4829/2.2=86, 6809=50...(21) QG2 VAL 25 + QE PHE 34 OK 22 63 85 40 5.1-6.2 4914/4692=16...(7) QG2 ILE 40 - QE PHE 34 far 0 68 0 - 6.2-7.5 QG1 VAL 25 - QE PHE 34 far 0 100 0 - 6.7-7.6 QD1 LEU 53 - QE PHE 34 far 0 81 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 5211 from cnoeabs.peaks (0.68, 6.88, 130.24 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + QE PHE 34 OK 100 100 100 100 1.8-2.7 4830/2.2=76...(22) Violated in 0 structures by 0.00 A. Peak 5212 from cnoeabs.peaks (3.50, 6.88, 130.24 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.94: HB3 PHE 83 + QE PHE 34 OK 94 95 100 100 3.0-4.9 6838/4833=69...(19) HA ILE 27 - QE PHE 34 far 0 89 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 5213 from cnoeabs.peaks (0.27, 6.88, 130.24 ppm; 4.34 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 16 + QE PHE 34 OK 97 97 100 100 1.9-3.0 4632=76, 4635/2.2=74...(23) QD1 LEU 21 + QE PHE 34 OK 91 92 100 99 3.4-5.2 2.1/4692=59, 4786=42...(21) QG2 VAL 68 + QE PHE 34 OK 59 60 100 99 1.9-3.8 ~4685=49, ~6162=48...(22) Violated in 0 structures by 0.00 A. Peak 5214 from cnoeabs.peaks (-0.18, 6.88, 130.24 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QE PHE 34 OK 100 100 100 100 2.6-3.6 4832/2.2=73...(25) QD1 ILE 80 + QE PHE 34 OK 74 100 80 93 5.4-7.2 6506/4632=54...(8) Violated in 0 structures by 0.00 A. Peak 5215 from cnoeabs.peaks (0.28, 7.43, 131.99 ppm; 4.63 A): 3 out of 3 assignments used, quality = 0.99: QG2 VAL 68 + QD PHE 34 OK 93 93 100 100 2.1-3.4 6152=92, 2.1/4685=84...(26) QD1 LEU 21 + QD PHE 34 OK 69 100 70 99 4.8-6.7 ~4692=44, 4786/2.2=41...(18) QD1 ILE 16 + QD PHE 34 OK 67 67 100 100 2.0-3.0 4635=62, 4632/2.2=58...(22) Violated in 0 structures by 0.00 A. Peak 5216 from cnoeabs.peaks (0.00, 7.43, 131.99 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + QD PHE 34 OK 99 99 100 100 2.0-4.1 2.1/6152=99, 6162=98...(24) Violated in 0 structures by 0.00 A. Peak 5217 from cnoeabs.peaks (0.28, 2.77, 39.73 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 68 + HB3 PHE 34 OK 95 95 100 100 3.0-4.1 2.1/5218=78, 6152/2.4=77...(23) QD1 ILE 16 + HB3 PHE 34 OK 66 68 100 97 4.5-5.5 4635/2.4=50, 4632/4.4=38...(14) QD1 LEU 21 - HB3 PHE 34 far 0 100 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 5218 from cnoeabs.peaks (0.01, 2.77, 39.73 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HB3 PHE 34 OK 100 100 100 100 2.7-3.5 5220/1.8=78...(24) Violated in 0 structures by 0.00 A. Peak 5219 from cnoeabs.peaks (0.28, 3.41, 39.73 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 68 + HB2 PHE 34 OK 89 89 100 100 3.5-4.7 2.1/5220=85, 6152/2.4=76...(21) QD1 ILE 16 + HB2 PHE 34 OK 78 78 100 99 3.8-4.5 4635/2.4=64, 4632/4.4=49...(17) QD1 LEU 21 - HB2 PHE 34 far 0 100 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 5220 from cnoeabs.peaks (0.00, 3.41, 39.73 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + HB2 PHE 34 OK 99 99 100 100 2.4-4.0 5218/1.8=77, 4685/2.4=74...(23) Violated in 0 structures by 0.00 A. Peak 5227 from cnoeabs.peaks (0.74, 4.91, 57.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 40 + HA LYS 35 OK 100 100 100 100 2.3-3.0 5430=98, 5226/3.0=63...(14) QG2 ILE 51 - HA LYS 35 far 0 65 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 5229 from cnoeabs.peaks (0.74, 2.05, 31.03 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 40 + HB2 LYS 35 OK 98 98 100 100 2.8-3.4 5444=97, 2.1/7076=75...(16) QG2 ILE 51 - HB2 LYS 35 far 0 78 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 5230 from cnoeabs.peaks (0.74, 2.16, 31.03 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 40 + HB3 LYS 35 OK 98 98 100 100 3.4-4.0 5444/1.8=86, 5430/3.0=69...(15) QG2 ILE 93 + HB3 PRO 92 OK 32 47 100 68 5.3-5.5 4.0/425=37, 6819/2.3=24...(5) QG2 ILE 51 - HB3 LYS 35 far 0 78 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 5234 from cnoeabs.peaks (4.10, 2.16, 31.03 ppm; 5.53 A): 3 out of 3 assignments used, quality = 0.96: HA ILE 39 + HB3 LYS 35 OK 79 90 100 87 4.1-5.0 5427/5230=47, ~5375=46...(4) HA GLN 36 + HB3 LYS 35 OK 73 73 100 100 4.9-5.1 2.9/135=98, ~134=82...(12) HA3 GLY 38 + HB3 LYS 35 OK 25 76 50 65 6.7-7.3 ~5335=59, 5423/7074=12 Violated in 0 structures by 0.00 A. Peak 5235 from cnoeabs.peaks (4.12, 1.76, 23.83 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 36 + HG2 LYS 35 OK 99 99 100 100 3.4-3.8 5247/1.8=95, ~137=69...(14) Violated in 0 structures by 0.00 A. Peak 5236 from cnoeabs.peaks (4.30, 1.76, 23.83 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 32 + HG2 LYS 35 OK 100 100 100 100 3.4-3.7 5121/1.8=60, 1167/728=57...(15) Violated in 0 structures by 0.00 A. Peak 5237 from cnoeabs.peaks (4.13, 1.27, 23.83 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 36 + HG3 LYS 35 OK 100 100 100 100 3.0-3.4 5247=88, 2.9/137=85...(13) Violated in 0 structures by 0.00 A. Peak 5238 from cnoeabs.peaks (4.30, 1.27, 23.83 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 32 + HG3 LYS 35 OK 100 100 100 100 4.3-4.7 5121=91, 5236/1.8=91...(14) Violated in 17 structures by 0.11 A. Peak 5239 from cnoeabs.peaks (4.30, 1.74, 29.74 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 32 + HD2 LYS 35 OK 100 100 100 100 1.8-3.8 5240/1.8=77, 5236/3.0=61...(16) Violated in 0 structures by 0.00 A. Peak 5240 from cnoeabs.peaks (4.31, 1.69, 29.74 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 32 + HD3 LYS 35 OK 100 100 100 100 1.9-2.8 5239/1.8=70, 5119=58...(18) HA PHE 34 - HD3 LYS 35 far 0 68 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 5243 from cnoeabs.peaks (8.00, 2.05, 31.03 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.90: H PHE 34 + HB2 LYS 35 OK 90 90 100 100 4.0-4.2 124/726=88, 5189=88...(8) Violated in 0 structures by 0.00 A. Peak 5246 from cnoeabs.peaks (1.75, 4.13, 57.34 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 35 + HA GLN 36 OK 99 99 100 100 3.4-3.8 1.8/5247=87, 5235=73...(13) HD2 LYS 35 + HA GLN 36 OK 94 95 100 100 4.9-5.6 3.0/5247=72, 3.0/5235=57...(12) Violated in 0 structures by 0.00 A. Peak 5247 from cnoeabs.peaks (1.25, 4.13, 57.34 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.90: HG3 LYS 35 + HA GLN 36 OK 90 90 100 100 3.0-3.4 137/2.9=68, 5237=67...(13) QG2 THR 26 - HA GLU 23 far 0 46 0 - 7.1-8.2 QG2 THR 59 - HA GLU 23 far 0 30 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 5248 from cnoeabs.peaks (0.85, 4.13, 57.34 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.97: QG2 ILE 37 + HA GLN 36 OK 94 100 95 99 5.9-6.0 745/3.5=77, 5245/2.9=63...(8) QD2 LEU 62 + HA GLU 23 OK 50 50 100 99 4.0-4.7 3.1/5949=70, 3.1/5952=67...(9) QG2 VAL 30 - HA GLU 23 far 0 55 0 - 7.8-8.3 QG1 VAL 18 - HA GLU 23 far 0 38 0 - 9.3-9.9 QG1 VAL 30 - HA GLU 23 far 0 53 0 - 9.7-10.3 QG1 VAL 30 - HA GLN 36 far 0 99 0 - 9.8-10.5 Violated in 2 structures by 0.01 A. Peak 5250 from cnoeabs.peaks (4.21, 2.42, 33.99 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 33 + HG2 GLN 36 OK 95 96 100 99 4.3-5.9 5166=69, 5264/3.5=62...(8) HA ILE 37 + HG2 GLN 36 OK 95 95 100 100 3.6-4.6 3.0/146=69, 1920/5279=57...(17) Violated in 0 structures by 0.00 A. Peak 5251 from cnoeabs.peaks (4.20, 2.30, 33.99 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 33 + HG3 GLN 36 OK 98 100 100 98 3.6-6.0 5166/1.8=70, 5153/3.5=61...(6) HA ILE 37 + HG3 GLN 36 OK 78 78 100 100 3.2-5.0 3.0/147=72, 4.7/1879=63...(17) Violated in 0 structures by 0.00 A. Peak 5252 from cnoeabs.peaks (4.93, 4.13, 57.34 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.93: HA LYS 35 + HA GLN 36 OK 87 87 100 100 4.8-4.9 3.9/5247=62, 5293/3.5=61...(11) HA ASN 24 + HA GLU 23 OK 44 47 100 93 4.5-4.6 ~66=44, ~1075=43...(9) Violated in 0 structures by 0.00 A. Peak 5255 from cnoeabs.peaks (7.34, 4.13, 57.34 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.98: H GLY 38 + HA GLN 36 OK 98 99 100 99 4.7-5.1 1089/3.5=89, 5256/2.9=76...(4) HZ2 TRP 82 - HA GLN 36 far 0 100 0 - 7.4-9.0 HD21 ASN 91 - HA GLU 23 far 0 45 0 - 8.8-10.1 Violated in 9 structures by 0.03 A. Peak 5257 from cnoeabs.peaks (6.96, 2.11, 29.64 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.98: HZ PHE 83 + HB2 GLN 36 OK 90 90 100 99 4.3-4.8 4806/1.8=76, 4807=58...(10) QE PHE 83 + HB2 GLN 36 OK 82 83 100 99 4.3-5.2 ~4806=59, 2.2/4807=49...(13) QE PHE 70 - HB2 GLN 36 far 0 100 0 - 7.5-8.5 QE PHE 88 - HB2 GLN 36 far 0 92 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 5258 from cnoeabs.peaks (6.96, 2.01, 29.64 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.99: HZ PHE 83 + HB3 GLN 36 OK 95 96 100 99 4.6-5.3 4807/1.8=68, 4806=61...(12) QE PHE 83 + HB3 GLN 36 OK 72 73 100 99 4.8-5.8 2.2/4806=50, ~4807=49...(14) QE PHE 70 - HB3 GLN 36 far 0 99 0 - 7.6-8.7 QE PHE 88 - HB3 GLN 36 far 0 97 0 - 9.1-10.0 Violated in 16 structures by 0.12 A. Peak 5259 from cnoeabs.peaks (6.98, 2.42, 33.99 ppm; 4.83 A): 3 out of 4 assignments used, quality = 1.00: QE PHE 83 + HG2 GLN 36 OK 99 99 100 100 2.3-3.5 7171/3.5=56, 7172/3.5=53...(19) HZ PHE 83 + HG2 GLN 36 OK 56 57 100 99 2.0-2.6 7170/3.5=42, 4806/3.0=38...(14) QE PHE 70 + HG2 GLN 36 OK 26 97 35 76 6.0-6.9 5294/146=29...(7) QE PHE 88 - HG2 GLN 36 far 0 60 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 5260 from cnoeabs.peaks (6.96, 2.30, 33.99 ppm; 4.71 A): 3 out of 5 assignments used, quality = 0.99: HZ PHE 83 + HG3 GLN 36 OK 90 90 100 100 2.6-3.1 4806/3.0=64, 7170/3.5=58...(14) QE PHE 83 + HG3 GLN 36 OK 82 83 100 100 2.8-4.0 ~4806=46, ~4807=43...(16) QE PHE 70 + HG3 GLN 36 OK 23 100 45 51 5.7-6.8 5294/147=25...(6) QE PHE 88 - HG3 GLN 36 far 0 92 0 - 7.4-9.6 HZ PHE 88 - HG3 GLN 36 far 0 90 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 5261 from cnoeabs.peaks (8.35, 2.42, 33.99 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H LYS 35 + HG2 GLN 36 OK 100 100 100 100 4.2-5.3 132/738=95, 5317/146=62...(6) Violated in 9 structures by 0.01 A. Peak 5262 from cnoeabs.peaks (8.34, 4.13, 57.34 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: H LYS 35 + HA GLN 36 OK 100 100 100 100 5.0-5.3 132/2.9=95, 5242/3.5=67...(9) H GLY 64 + HA GLU 23 OK 48 49 100 97 2.8-4.0 5964/5949=65...(10) Violated in 0 structures by 0.00 A. Peak 5268 from cnoeabs.peaks (1.67, 1.85, 40.08 ppm; 4.44 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 79 + HB ILE 37 OK 100 100 100 100 2.7-3.2 5272/3.2=72, 5271/3.0=71...(28) QB ALA 79 + HB ILE 16 OK 63 63 100 100 4.2-5.0 6493/3.2=83, 4590/2.1=61...(15) HG12 ILE 40 - HB ILE 37 poor 18 60 30 - 5.7-6.5 HD2 LYS 94 - HB ILE 16 far 0 60 0 - 7.6-9.4 HB ILE 40 - HB ILE 37 far 0 95 0 - 8.2-9.1 HD3 LYS 35 - HB ILE 37 far 0 90 0 - 8.4-9.1 HG3 GLN 19 - HB ILE 16 far 0 42 0 - 8.5-11.0 HG12 ILE 39 - HB ILE 37 far 0 76 0 - 8.6-8.9 HD3 LYS 94 - HB ILE 16 far 0 60 0 - 8.6-11.0 HG12 ILE 40 - HB ILE 16 far 0 31 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 5269 from cnoeabs.peaks (1.67, 0.85, 19.06 ppm; 2.85 A): 2 out of 12 assignments used, quality = 1.00: QB ALA 79 + QG2 ILE 37 OK 99 99 100 100 2.0-2.7 6490=51, 2.1/5290=45...(35) QB ALA 79 + QG2 ILE 16 OK 51 55 100 93 3.2-3.8 6490=47, 6493/3.1=40...(20) HD2 LYS 77 - QG2 ILE 37 far 0 63 0 - 5.1-7.5 HD2 LYS 77 - QG2 ILE 16 far 0 28 0 - 5.5-7.0 HG12 ILE 39 - QG2 ILE 37 far 0 87 0 - 6.5-6.6 HB ILE 40 - QG2 ILE 37 far 0 99 0 - 7.2-7.7 HD2 LYS 94 - QG2 ILE 16 far 0 56 0 - 7.7-9.4 HB2 MET 50 - QG2 ILE 16 far 0 34 0 - 8.5-9.7 HD3 LYS 35 - QG2 ILE 37 far 0 97 0 - 8.6-8.9 HD3 LYS 94 - QG2 ILE 16 far 0 56 0 - 8.6-10.7 HG3 GLN 19 - QG2 ILE 16 far 0 30 0 - 9.0-11.2 HB ILE 40 - QG2 ILE 16 far 0 53 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 5270 from cnoeabs.peaks (1.67, 1.36, 29.44 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 79 + HG12 ILE 37 OK 100 100 100 100 3.5-4.3 5271/1.8=80, 5272/2.1=79...(25) HG12 ILE 40 - HG12 ILE 37 far 0 60 0 - 8.2-8.9 HD3 LYS 35 - HG12 ILE 37 far 0 90 0 - 9.5-10.6 Violated in 7 structures by 0.04 A. Peak 5271 from cnoeabs.peaks (1.66, 1.18, 29.44 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 79 + HG13 ILE 37 OK 96 96 100 100 1.9-3.2 2.1/5283=60, 5272/2.1=56...(27) HG12 ILE 40 - HG13 ILE 37 far 0 90 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 5272 from cnoeabs.peaks (1.67, 0.35, 11.68 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 79 + QD1 ILE 37 OK 100 100 100 100 2.8-4.2 5271/2.1=72, 2.1/6487=68...(34) HG12 ILE 40 - QD1 ILE 37 far 0 71 0 - 7.6-8.2 HG12 ILE 39 - QD1 ILE 37 far 0 65 0 - 8.4-8.8 HB ILE 40 - QD1 ILE 37 far 0 89 0 - 9.7-10.4 HD3 LYS 35 - QD1 ILE 37 far 0 83 0 - 9.8-10.1 Violated in 11 structures by 0.18 A. Peak 5274 from cnoeabs.peaks (4.04, 0.35, 11.68 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.84: HA SER 75 + QD1 ILE 37 OK 84 85 100 99 4.0-4.7 4460/7158=75...(8) Violated in 0 structures by 0.00 A. Peak 5276 from cnoeabs.peaks (3.42, 0.35, 11.68 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.62: HB2 PHE 34 + QD1 ILE 37 OK 43 100 45 97 5.7-6.9 4773/5308=59, ~5311=47...(14) HA ILE 80 + QD1 ILE 37 OK 33 100 35 94 5.9-6.8 3.0/5310=41...(12) HB2 PHE 83 - QD1 ILE 37 far 5 97 5 - 6.4-7.0 HB2 PHE 70 - QD1 ILE 37 far 0 89 0 - 7.0-8.4 Violated in 20 structures by 0.77 A. Peak 5277 from cnoeabs.peaks (3.09, 0.35, 11.68 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 82 + QD1 ILE 37 OK 100 100 100 100 2.4-2.8 6584=93, 1.8/5278=72...(23) HE2 LYS 77 - QD1 ILE 37 far 0 85 0 - 5.8-9.2 HE3 LYS 77 - QD1 ILE 37 far 0 100 0 - 6.6-9.4 HB2 TYR 33 - QD1 ILE 37 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 5278 from cnoeabs.peaks (2.54, 0.35, 11.68 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 82 + QD1 ILE 37 OK 100 100 100 100 2.0-2.4 6582=91, 1.8/5277=75...(21) Violated in 0 structures by 0.00 A. Peak 5279 from cnoeabs.peaks (2.42, 0.35, 11.68 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 36 + QD1 ILE 37 OK 100 100 100 100 4.1-4.8 7181=67, 1.8/7182=63...(10) HE2 LYS 86 - QD1 ILE 37 far 0 63 0 - 6.4-8.1 Violated in 1 structures by 0.01 A. Peak 5280 from cnoeabs.peaks (2.54, 1.18, 29.44 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 82 + HG13 ILE 37 OK 100 100 100 100 3.1-4.3 6568=98, 5278/2.1=97...(16) Violated in 0 structures by 0.00 A. Peak 5281 from cnoeabs.peaks (3.09, 1.18, 29.44 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 82 + HG13 ILE 37 OK 100 100 100 100 2.3-3.4 5277/2.1=99, 1.8/5280=87...(16) HE2 LYS 77 - HG13 ILE 37 far 0 85 0 - 8.6-11.4 HB2 TYR 33 - HG13 ILE 37 far 0 100 0 - 9.1-10.4 HE3 LYS 77 - HG13 ILE 37 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 5282 from cnoeabs.peaks (4.26, 1.36, 29.44 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 79 + HG12 ILE 37 OK 99 99 100 100 3.2-3.4 5283/1.8=75, 6487/2.1=71...(28) Violated in 0 structures by 0.00 A. Peak 5283 from cnoeabs.peaks (4.27, 1.18, 29.44 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 79 + HG13 ILE 37 OK 100 100 100 100 1.6-1.8 6478=88, 2.1/5271=73...(30) Violated in 0 structures by 0.00 A. Peak 5284 from cnoeabs.peaks (3.08, 1.36, 29.44 ppm; 5.74 A): 1 out of 3 assignments used, quality = 0.95: HB3 TRP 82 + HG12 ILE 37 OK 95 95 100 100 3.0-3.8 5277/2.1=96, ~5278=90...(15) HB2 TYR 33 - HG12 ILE 37 far 0 96 0 - 8.9-9.6 HE2 LYS 77 - HG12 ILE 37 far 0 97 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 5285 from cnoeabs.peaks (2.54, 1.36, 29.44 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 82 + HG12 ILE 37 OK 100 100 100 100 3.8-4.7 5278/2.1=100...(15) Violated in 0 structures by 0.00 A. Peak 5286 from cnoeabs.peaks (3.05, 0.85, 19.06 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.85: HB2 SER 75 + QG2 ILE 37 OK 85 87 100 98 2.3-3.7 6365=60, 3.0/6364=59...(13) HE2 LYS 77 - QG2 ILE 37 far 0 89 0 - 5.8-9.8 HB2 SER 75 - QG2 ILE 16 far 0 43 0 - 6.3-8.0 HE2 LYS 77 - QG2 ILE 16 far 0 44 0 - 7.0-8.6 HE2 LYS 41 - QG2 ILE 16 far 0 55 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 5287 from cnoeabs.peaks (3.90, 0.85, 19.06 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.98: HA2 GLY 38 + QG2 ILE 37 OK 88 89 100 100 3.5-3.7 3.0/153=74, ~152=41...(18) HB3 SER 75 + QG2 ILE 37 OK 83 85 100 98 2.7-4.3 1.8/5286=78, 3.0/6364=60...(10) HB3 SER 75 - QG2 ILE 16 far 0 41 0 - 5.7-7.7 HA ALA 31 - QG2 ILE 37 far 0 95 0 - 7.4-8.1 HA ALA 31 - QG2 ILE 16 far 0 49 0 - 8.4-9.4 HD3 PRO 73 - QG2 ILE 16 far 0 36 0 - 8.4-9.0 HD3 PRO 73 - QG2 ILE 37 far 0 76 0 - 8.4-8.8 HA2 GLY 38 - QG2 ILE 16 far 0 44 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5288 from cnoeabs.peaks (4.02, 0.85, 19.06 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: HA SER 75 + QG2 ILE 37 OK 100 100 100 100 2.6-3.2 6364=100, 4460/7159=80...(11) HA SER 75 - QG2 ILE 16 far 0 55 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 5290 from cnoeabs.peaks (4.29, 0.85, 19.06 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.89: HA ALA 79 + QG2 ILE 37 OK 89 89 100 100 2.5-3.1 6486=81, 2.1/5269=53...(32) HA ALA 79 - QG2 ILE 16 far 0 44 0 - 5.7-6.3 HA ASP 81 - QG2 ILE 16 far 0 27 0 - 7.6-8.1 HA ASP 81 - QG2 ILE 37 far 0 60 0 - 7.9-8.6 HD2 PRO 73 - QG2 ILE 16 far 0 52 0 - 8.0-8.8 HA ASP 32 - QG2 ILE 37 far 0 87 0 - 8.6-9.2 HD2 PRO 73 - QG2 ILE 37 far 0 97 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 5297 from cnoeabs.peaks (6.98, 4.23, 58.08 ppm; 4.90 A): 3 out of 4 assignments used, quality = 1.00: QE PHE 83 + HA ILE 37 OK 99 99 100 100 4.4-4.9 5307/1950=58, ~4836=51...(19) QE PHE 70 + HA ILE 37 OK 97 99 100 99 5.0-6.4 5294/3.0=39, ~4777=38...(16) HZ PHE 83 + HA ILE 37 OK 61 63 100 97 3.9-4.4 4836/3.2=45, 4808/3.0=40...(16) HE22 GLN 48 - HA LYS 45 far 0 77 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 5298 from cnoeabs.peaks (6.12, 4.23, 58.08 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 5299 from cnoeabs.peaks (6.99, 1.85, 40.08 ppm; 3.56 A): 3 out of 8 assignments used, quality = 0.99: QE PHE 83 + HB ILE 37 OK 97 97 100 100 2.6-3.4 2.2/7202=50, ~4836=35...(29) QE PHE 70 + HB ILE 37 OK 66 68 100 96 2.5-3.7 ~4777=26, ~5301=26...(19) QE PHE 70 + HB ILE 16 OK 35 36 100 99 4.0-4.9 4631/3.0=43, 4628/3.0=39...(21) HD21 ASN 13 - HB ILE 16 far 4 37 10 - 4.9-8.8 HE22 GLN 19 - HB ILE 16 far 0 52 0 - 7.0-13.7 QE PHE 83 - HB ILE 16 far 0 58 0 - 7.1-8.7 QE PHE 17 - HB ILE 16 far 0 45 0 - 7.8-8.3 HD21 ASN 52 - HB ILE 16 far 0 60 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 5300 from cnoeabs.peaks (6.98, 0.85, 19.06 ppm; 3.10 A): 3 out of 6 assignments used, quality = 1.00: QE PHE 83 + QG2 ILE 37 OK 99 100 100 100 3.5-4.3 2.2/4836=39...(35) QE PHE 70 + QG2 ILE 37 OK 88 95 100 93 2.0-3.4 2.2/4777=34, 5294/745=16...(24) QE PHE 70 + QG2 ILE 16 OK 47 49 100 97 2.0-4.0 4631/3.2=30, 4628/3.2=27...(24) QE PHE 83 - QG2 ILE 16 far 0 56 0 - 6.2-7.3 HE22 GLN 19 - QG2 ILE 16 far 0 28 0 - 7.8-13.4 HD21 ASN 52 - QG2 ILE 16 far 0 55 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 5301 from cnoeabs.peaks (6.83, 0.85, 19.06 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.96: HZ PHE 70 + QG2 ILE 37 OK 94 96 100 99 3.4-4.4 4777=59, 5308/1952=37...(22) HZ PHE 70 + QG2 ILE 16 OK 37 50 75 98 3.8-5.5 4779/3.1=52, ~4631=26...(24) QE TYR 54 - QG2 ILE 16 far 0 49 0 - 8.7-9.4 Violated in 8 structures by 0.05 A. Peak 5302 from cnoeabs.peaks (7.45, 0.85, 19.06 ppm; 3.90 A): 4 out of 4 assignments used, quality = 1.00: H ALA 76 + QG2 ILE 37 OK 98 100 100 98 4.6-5.1 3.6/6364=47...(13) QD PHE 34 + QG2 ILE 37 OK 73 87 90 94 4.0-5.5 5311/3.2=35...(16) H ALA 76 + QG2 ILE 16 OK 55 56 100 98 4.4-4.9 937/6384=60, 3.0/6382=34...(14) QD PHE 34 + QG2 ILE 16 OK 25 43 65 89 4.8-5.8 4635/3.1=39, ~4632=33...(15) Violated in 7 structures by 0.02 A. Peak 5303 from cnoeabs.peaks (7.56, 0.85, 19.06 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: H ILE 80 + QG2 ILE 37 OK 94 97 100 97 4.4-5.1 3.6/5290=53, 364/5269=45...(18) QD PHE 83 + QG2 ILE 37 OK 90 100 90 100 4.9-5.4 4799/6486=50, 4738=44...(26) H ILE 80 + QG2 ILE 16 OK 50 51 100 99 3.3-4.2 6497/3.1=41, 957=37...(17) QD PHE 83 - QG2 ILE 16 far 0 56 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 5304 from cnoeabs.peaks (6.99, 1.36, 29.44 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 83 + HG12 ILE 37 OK 99 99 100 100 2.4-3.0 2.2/5305=56, 5307/2.1=55...(26) QE PHE 70 + HG12 ILE 37 OK 50 73 70 98 4.9-6.0 ~5308=37, 5306/1.8=32...(18) Violated in 0 structures by 0.00 A. Peak 5305 from cnoeabs.peaks (7.56, 1.36, 29.44 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 83 + HG12 ILE 37 OK 100 100 100 100 4.2-4.5 4799/5282=72...(23) H ILE 80 - HG12 ILE 37 far 0 97 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 5306 from cnoeabs.peaks (6.99, 1.18, 29.44 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 83 + HG13 ILE 37 OK 97 97 100 100 2.0-3.4 2.2/7200=51, 5307/2.1=51...(31) QE PHE 70 + HG13 ILE 37 OK 67 68 100 98 4.0-5.4 ~5308=34, 5304/1.8=24...(21) Violated in 0 structures by 0.00 A. Peak 5307 from cnoeabs.peaks (6.99, 0.35, 11.68 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 83 + QD1 ILE 37 OK 100 100 100 100 3.6-4.0 2.2/7201=55...(37) QE PHE 70 + QD1 ILE 37 OK 47 89 55 96 4.6-5.6 2.2/5308=39, 5306/2.1=23...(23) Violated in 14 structures by 0.05 A. Peak 5308 from cnoeabs.peaks (6.83, 0.35, 11.68 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.89: HZ PHE 70 + QD1 ILE 37 OK 89 99 90 100 5.1-6.5 4775/5272=70...(19) Violated in 20 structures by 1.04 A. Peak 5309 from cnoeabs.peaks (7.41, 0.35, 11.68 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.92: HE3 TRP 82 + QD1 ILE 37 OK 89 92 100 97 2.5-3.2 4.2/5277=55, 4.2/5278=55...(8) QD PHE 34 + QD1 ILE 37 OK 25 76 35 94 4.8-6.9 4681/5272=41...(15) Violated in 0 structures by 0.00 A. Peak 5310 from cnoeabs.peaks (7.56, 0.35, 11.68 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 83 + QD1 ILE 37 OK 99 99 100 100 4.4-4.9 4799/6487=56...(30) H ILE 80 + QD1 ILE 37 OK 99 99 100 100 4.4-5.4 364/5272=65, 3.6/6487=58...(16) Violated in 15 structures by 0.23 A. Peak 5311 from cnoeabs.peaks (7.44, 1.18, 29.44 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 34 + HG13 ILE 37 OK 93 95 100 99 3.5-6.3 4681/5271=81...(14) H ALA 76 - HG13 ILE 37 far 0 100 0 - 7.5-8.2 Violated in 12 structures by 0.35 A. Peak 5312 from cnoeabs.peaks (7.55, 1.18, 29.44 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 83 + HG13 ILE 37 OK 99 99 100 100 3.7-4.4 5305/1.8=75...(22) H ILE 80 + HG13 ILE 37 OK 82 83 100 100 4.9-5.2 3.7/5271=76, 3.6/5283=74...(12) H TYR 33 - HG13 ILE 37 far 0 78 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5313 from cnoeabs.peaks (7.52, 1.85, 40.08 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.87: H GLN 36 + HB ILE 37 OK 87 87 100 100 4.6-4.8 142/744=83, 5245/2.1=72...(9) H TYR 33 - HB ILE 37 far 0 99 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 5315 from cnoeabs.peaks (5.27, 0.35, 11.68 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: HD1 TRP 82 + QD1 ILE 37 OK 99 99 100 100 3.5-4.0 4729=96, 4727/2.1=65...(16) Violated in 0 structures by 0.00 A. Peak 5316 from cnoeabs.peaks (5.27, 1.18, 29.44 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HD1 TRP 82 + HG13 ILE 37 OK 99 99 100 100 3.9-5.1 5315/2.1=95, 4727/1.8=93...(10) Violated in 0 structures by 0.00 A. Peak 5318 from cnoeabs.peaks (8.12, 0.85, 19.06 ppm; 3.57 A): 3 out of 6 assignments used, quality = 1.00: H ALA 79 + QG2 ILE 37 OK 100 100 100 100 2.1-2.8 361/7159=67, 6480=61...(31) H ILE 39 + QG2 ILE 37 OK 71 99 100 71 4.5-4.8 1090/153=40...(6) H ALA 79 + QG2 ILE 16 OK 52 56 95 97 4.4-5.1 6480=38, 953/6490=35...(18) H ASN 13 - QG2 ILE 16 far 4 27 15 - 4.3-7.0 H ASN 13 - QG2 ILE 37 far 0 60 0 - 8.8-12.3 H ILE 39 - QG2 ILE 16 far 0 55 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 5319 from cnoeabs.peaks (8.48, 0.85, 19.06 ppm; 4.41 A): 4 out of 11 assignments used, quality = 0.99: H TRP 82 + QG2 ILE 37 OK 92 92 100 100 5.2-5.9 6576/7159=63...(14) H ALA 98 + QG2 ILE 16 OK 55 55 100 100 2.9-3.7 7017=99, 6996/3.2=80...(17) H PHE 83 + QG2 ILE 37 OK 50 100 50 99 5.6-6.4 1208/6486=57...(14) H THR 15 + QG2 ILE 16 OK 33 36 100 94 4.1-4.6 3.0/4564=52, 4.6/620=44...(11) H ASP 72 - QG2 ILE 37 far 0 100 0 - 5.9-6.8 H ASP 71 - QG2 ILE 37 far 0 63 0 - 6.1-7.1 H TRP 82 - QG2 ILE 16 far 0 47 0 - 6.6-7.1 H PHE 83 - QG2 ILE 16 far 0 56 0 - 6.9-7.4 H ASP 72 - QG2 ILE 16 far 0 56 0 - 7.1-7.9 H ASP 71 - QG2 ILE 16 far 0 28 0 - 7.2-8.3 H THR 15 - QG2 ILE 37 far 0 76 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5320 from cnoeabs.peaks (8.93, 0.83, 18.73 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: H SER 96 + QG2 ILE 16 OK 99 99 100 100 4.1-4.9 6941/2.1=86, 6935/3.2=69...(14) H PHE 70 + QG2 ILE 16 OK 61 63 100 97 4.2-5.1 4638/620=44...(13) H VAL 18 - QG2 ILE 16 far 10 100 10 - 6.1-6.8 H PHE 70 - QG2 ILE 37 far 0 28 0 - 6.6-7.7 H SER 96 - QG2 ILE 37 far 0 55 0 - 8.9-9.8 H ALA 66 - QG2 ILE 16 far 0 93 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 5321 from cnoeabs.peaks (8.13, 1.36, 29.44 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.99: H ALA 79 + HG12 ILE 37 OK 99 99 100 100 5.0-5.3 6481/2.1=93, 6479/1.8=91...(21) H ILE 39 - HG12 ILE 37 far 0 96 0 - 8.6-8.8 Violated in 11 structures by 0.03 A. Peak 5322 from cnoeabs.peaks (8.12, 1.18, 29.44 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: H ALA 79 + HG13 ILE 37 OK 100 100 100 100 3.3-3.8 6479=96, 2.9/5271=86...(24) H ILE 39 - HG13 ILE 37 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 5323 from cnoeabs.peaks (8.12, 0.35, 11.68 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: H ALA 79 + QD1 ILE 37 OK 100 100 100 100 2.6-3.8 6481=100, 361/7158=86...(30) H ILE 39 - QD1 ILE 37 far 0 99 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 5324 from cnoeabs.peaks (8.49, 0.35, 11.68 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H TRP 82 + QD1 ILE 37 OK 99 99 100 100 3.8-4.3 6578=93, 968/5277=70...(18) H PHE 83 + QD1 ILE 37 OK 98 98 100 100 4.5-4.9 378/5278=61, 379/5277=57...(17) H ASP 72 - QD1 ILE 37 far 0 97 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 5325 from cnoeabs.peaks (7.06, 4.08, 44.58 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 70 + HA3 GLY 38 OK 98 98 100 100 3.2-4.5 2.2/5326=75, 5327/1.8=71...(9) HZ3 TRP 82 - HA3 GLY 38 far 0 76 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5326 from cnoeabs.peaks (6.99, 4.08, 44.58 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 70 + HA3 GLY 38 OK 73 73 100 99 3.7-5.5 2.2/5325=74, ~5327=57...(11) QE PHE 83 - HA3 GLY 38 far 0 99 0 - 6.8-7.8 Violated in 1 structures by 0.04 A. Peak 5327 from cnoeabs.peaks (7.05, 3.92, 44.58 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 70 + HA2 GLY 38 OK 100 100 100 100 4.8-5.8 2.2/5328=71, 5329/3.0=65...(11) HZ3 TRP 82 - HA2 GLY 38 far 0 98 0 - 9.2-10.0 Violated in 20 structures by 0.52 A. Peak 5328 from cnoeabs.peaks (6.96, 3.92, 44.58 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 70 + HA2 GLY 38 OK 93 100 95 98 5.0-6.6 2.2/5327=78, ~5325=56...(8) HZ PHE 83 - HA2 GLY 38 far 0 90 0 - 7.0-8.4 QE PHE 83 - HA2 GLY 38 far 0 83 0 - 7.4-8.1 Violated in 20 structures by 0.56 A. Peak 5333 from cnoeabs.peaks (7.83, 3.92, 44.58 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.95: H ILE 37 + HA2 GLY 38 OK 95 96 100 99 5.0-5.1 150/3.0=93, 5334/1.8=58...(5) Violated in 20 structures by 0.09 A. Peak 5334 from cnoeabs.peaks (7.81, 4.08, 44.58 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: H ILE 37 + HA3 GLY 38 OK 99 99 100 100 5.2-5.3 150/3.0=97, 5333/1.8=60...(6) Violated in 20 structures by 0.23 A. Peak 5339 from cnoeabs.peaks (3.04, 3.92, 44.58 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.94: HB2 SER 75 + HA2 GLY 38 OK 94 100 100 94 3.5-4.7 5344/1.8=73, 5363/158=48...(4) HE2 LYS 35 - HA2 GLY 38 far 0 81 0 - 7.7-10.7 HE3 LYS 35 - HA2 GLY 38 far 0 81 0 - 8.8-10.0 Violated in 1 structures by 0.01 A. Peak 5340 from cnoeabs.peaks (1.83, 3.92, 44.58 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.99: HB ILE 39 + HA2 GLY 38 OK 95 95 100 100 5.0-5.2 754/158=88, 5365=79...(13) HB ILE 37 + HA2 GLY 38 OK 83 83 100 100 5.1-5.3 152/3.0=72, ~153=57...(14) HB2 PRO 74 - HA2 GLY 38 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 5341 from cnoeabs.peaks (1.69, 3.92, 44.58 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: HG12 ILE 39 + HA2 GLY 38 OK 99 99 100 100 3.8-4.0 756/158=88, 5370=88...(11) QB ALA 79 - HA2 GLY 38 far 0 89 0 - 6.4-7.1 HB ILE 40 - HA2 GLY 38 far 0 100 0 - 8.0-8.3 HD3 LYS 35 - HA2 GLY 38 far 0 100 0 - 8.7-9.4 HD2 LYS 77 - HA2 GLY 38 far 0 89 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 5342 from cnoeabs.peaks (1.30, 3.92, 44.58 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.89: HG13 ILE 39 + HA2 GLY 38 OK 89 89 100 100 4.4-4.6 1.8/5341=85, 757/158=80...(13) Violated in 0 structures by 0.00 A. Peak 5343 from cnoeabs.peaks (0.87, 3.92, 44.58 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.98: QG2 ILE 39 + HA2 GLY 38 OK 88 89 100 100 5.6-5.7 4.0/158=65, 2.1/5365=54...(13) QG2 ILE 37 + HA2 GLY 38 OK 83 83 100 100 3.5-3.7 153/3.0=64, ~152=44...(18) Violated in 0 structures by 0.00 A. Peak 5344 from cnoeabs.peaks (3.04, 4.08, 44.58 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.96: HB2 SER 75 + HA3 GLY 38 OK 96 100 100 96 2.0-3.0 5339/1.8=84...(4) HE2 LYS 35 - HA3 GLY 38 far 0 81 0 - 8.6-11.6 HE3 LYS 35 - HA3 GLY 38 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5345 from cnoeabs.peaks (1.84, 4.08, 44.58 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.99: HB ILE 37 + HA3 GLY 38 OK 97 97 100 100 4.6-4.9 152/3.0=80, 744/5334=55...(16) HB ILE 39 + HA3 GLY 38 OK 76 76 100 100 4.8-5.0 3.9/4149=73, 2.9/5348=57...(14) HB2 PRO 74 - HA3 GLY 38 far 0 99 0 - 6.4-7.8 HD3 LYS 77 - HA3 GLY 38 far 0 78 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 5346 from cnoeabs.peaks (1.69, 4.08, 44.58 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 39 + HA3 GLY 38 OK 100 100 100 100 4.4-4.6 756/4149=85, 5341/1.8=74...(12) QB ALA 79 + HA3 GLY 38 OK 48 78 95 65 5.4-6.1 5266/5334=33...(5) HB ILE 40 - HA3 GLY 38 far 0 99 0 - 7.6-7.8 HD2 LYS 77 - HA3 GLY 38 far 0 96 0 - 8.0-12.1 HD3 LYS 35 - HA3 GLY 38 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5347 from cnoeabs.peaks (1.69, 4.08, 44.58 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 39 + HA3 GLY 38 OK 100 100 100 100 4.4-4.6 756/4149=85, 5341/1.8=74...(12) QB ALA 79 + HA3 GLY 38 OK 48 78 95 65 5.4-6.1 5266/5334=33...(5) HB ILE 40 - HA3 GLY 38 far 0 99 0 - 7.6-7.8 HD2 LYS 77 - HA3 GLY 38 far 0 96 0 - 8.0-12.1 HD3 LYS 35 - HA3 GLY 38 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5348 from cnoeabs.peaks (1.28, 4.08, 44.58 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 39 + HA3 GLY 38 OK 100 100 100 100 5.2-5.4 757/4149=91, 5371/1.8=78...(11) HG3 LYS 35 - HA3 GLY 38 far 0 87 0 - 7.4-7.8 HG12 ILE 16 - HA3 GLY 38 far 0 100 0 - 8.5-11.2 Violated in 20 structures by 0.24 A. Peak 5349 from cnoeabs.peaks (0.88, 4.08, 44.58 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 39 + HA3 GLY 38 OK 97 97 100 100 5.6-5.6 1976/4149=70...(14) QG2 ILE 37 + HA3 GLY 38 OK 65 65 100 100 2.7-2.8 153/3.0=53, ~152=47...(17) QD1 ILE 51 - HA3 GLY 38 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5355 from cnoeabs.peaks (2.38, 1.82, 38.41 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 71 + HB ILE 39 OK 100 100 100 100 3.0-3.9 6269=98, 6273/2.1=87...(18) HB3 PRO 74 - HB ILE 39 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 5356 from cnoeabs.peaks (2.38, 0.89, 17.20 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASP 71 + QG2 ILE 39 OK 100 100 100 100 2.1-2.9 6273=100, 1.8/5367=63...(20) HG3 MET 50 - QG2 ILE 39 far 0 100 0 - 7.8-9.9 HG2 PRO 73 - QG2 ILE 39 far 0 73 0 - 10.0-10.6 HB3 PRO 74 - QG2 ILE 39 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 5357 from cnoeabs.peaks (2.38, 1.69, 27.57 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 71 + HG12 ILE 39 OK 100 100 100 100 5.3-6.2 6273/3.2=95, 6269/2.9=93...(16) HB3 PRO 74 - HG12 ILE 39 far 0 100 0 - 9.9-11.4 Violated in 20 structures by 0.66 A. Peak 5358 from cnoeabs.peaks (2.37, 1.28, 27.57 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 71 + HG13 ILE 39 OK 100 100 100 100 5.5-6.4 6273/1981=96...(15) Violated in 20 structures by 0.72 A. Peak 5359 from cnoeabs.peaks (2.38, 0.91, 12.01 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 71 + QD1 ILE 39 OK 100 100 100 100 4.4-5.1 6273/3.0=86, 1.8/5373=80...(17) HB3 PRO 74 - QD1 ILE 39 far 0 100 0 - 9.5-10.7 Violated in 18 structures by 0.20 A. Peak 5364 from cnoeabs.peaks (3.79, 4.09, 61.40 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 40 + HA ILE 39 OK 100 100 100 100 4.4-4.4 3.0/161=96, 3.0/5412=71...(16) Violated in 0 structures by 0.00 A. Peak 5365 from cnoeabs.peaks (3.92, 1.82, 38.41 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 38 + HB ILE 39 OK 100 100 100 100 5.0-5.2 158/754=97, 5341/2.9=75...(13) Violated in 9 structures by 0.03 A. Peak 5366 from cnoeabs.peaks (3.79, 0.89, 17.20 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 40 + QG2 ILE 39 OK 100 100 100 100 3.5-3.7 3.0/4152=88...(18) Violated in 0 structures by 0.00 A. Peak 5367 from cnoeabs.peaks (2.58, 0.89, 17.20 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 71 + QG2 ILE 39 OK 100 100 100 100 2.8-3.3 1.8/6273=84, 6265/2.1=66...(18) Violated in 0 structures by 0.00 A. Peak 5368 from cnoeabs.peaks (2.58, 1.82, 38.41 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 71 + HB ILE 39 OK 100 100 100 100 2.4-3.2 6265=100, 1.8/6269=84...(18) Violated in 0 structures by 0.00 A. Peak 5369 from cnoeabs.peaks (4.41, 0.89, 17.20 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 71 + QG2 ILE 39 OK 100 100 100 100 4.3-5.0 3.0/6273=93, 6264=90...(23) HA PRO 73 - QG2 ILE 39 far 0 92 0 - 9.2-9.6 HA MET 50 - QG2 ILE 39 far 0 93 0 - 9.4-9.7 Violated in 3 structures by 0.00 A. Peak 5370 from cnoeabs.peaks (3.92, 1.69, 27.57 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 38 + HG12 ILE 39 OK 99 99 100 100 3.8-4.0 5341=98, 158/756=92...(11) Violated in 0 structures by 0.00 A. Peak 5371 from cnoeabs.peaks (3.91, 1.28, 27.57 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: HA2 GLY 38 + HG13 ILE 39 OK 97 97 100 100 4.4-4.6 158/757=90, 5341/1.8=86...(13) HB3 SER 75 - HG13 ILE 39 far 0 71 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 5373 from cnoeabs.peaks (2.59, 0.91, 12.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 71 + QD1 ILE 39 OK 100 100 100 100 4.2-4.6 5367/3.0=77, 1.8/5359=77...(18) Violated in 1 structures by 0.00 A. Peak 5375 from cnoeabs.peaks (4.91, 0.89, 17.20 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.45: HA LYS 35 + QG2 ILE 39 OK 45 100 100 45 5.2-5.9 1789/3.2=22...(3) HA ASN 14 - QG2 ILE 39 far 0 97 0 - 8.8-10.0 Violated in 20 structures by 0.73 A. Peak 5378 from cnoeabs.peaks (8.46, 1.82, 38.41 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: H ASP 71 + HB ILE 39 OK 97 97 100 100 3.9-4.5 6258/2.1=89, 926/6269=80...(12) H ASP 72 + HB ILE 39 OK 88 89 100 99 4.4-4.9 333/6265=64, 334/6269=62...(7) H THR 42 - HB ILE 39 far 0 97 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 5379 from cnoeabs.peaks (8.46, 0.89, 17.20 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: H ASP 71 + QG2 ILE 39 OK 97 97 100 100 3.5-4.0 6258=93, 926/6273=70...(13) H ASP 72 + QG2 ILE 39 OK 86 89 100 97 4.8-5.3 334/6273=51, 333/5367=48...(9) H THR 42 - QG2 ILE 39 far 0 97 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 5381 from cnoeabs.peaks (8.47, 0.91, 12.01 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: H ASP 72 + QD1 ILE 39 OK 98 99 100 99 6.0-6.5 333/5373=67, 334/5359=64...(6) H ASP 71 + QD1 ILE 39 OK 85 85 100 100 5.8-6.2 6258/3.0=70, 3.9/5373=64...(10) H THR 42 - QD1 ILE 39 far 0 100 0 - 8.5-8.7 Violated in 20 structures by 0.37 A. Peak 5382 from cnoeabs.peaks (8.45, 3.79, 61.01 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: H ASP 71 + HA ILE 40 OK 100 100 100 100 1.9-2.7 6253=92, 324/5410=74...(17) H ASP 72 + HA ILE 40 OK 54 68 100 79 4.4-5.1 4.6/6253=40...(7) H THR 42 - HA ILE 40 far 0 83 0 - 6.4-6.5 H THR 15 - HA ILE 40 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 5383 from cnoeabs.peaks (7.06, 3.79, 61.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 70 + HA ILE 40 OK 98 98 100 100 3.0-4.3 3.7/5410=67, 4859=66...(19) Violated in 1 structures by 0.00 A. Peak 5384 from cnoeabs.peaks (6.98, 3.79, 61.01 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 70 + HA ILE 40 OK 97 97 100 100 4.7-5.5 2.2/5383=88, 5407/3.8=62...(14) QE PHE 83 - HA ILE 40 far 0 99 0 - 8.4-10.0 HZ PHE 83 - HA ILE 40 far 0 57 0 - 9.3-11.7 Violated in 15 structures by 0.27 A. Peak 5385 from cnoeabs.peaks (8.88, 0.82, 16.23 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: H MET 50 + QG2 ILE 40 OK 100 100 100 100 2.5-2.9 5657=81, 214/5415=44...(21) Violated in 0 structures by 0.00 A. Peak 5386 from cnoeabs.peaks (8.47, 0.82, 16.23 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.99: H THR 42 + QG2 ILE 40 OK 98 100 100 98 4.6-4.8 174/170=68, 5506/5385=51...(13) H ASP 71 + QG2 ILE 40 OK 73 73 100 99 3.6-4.4 3.6/5416=66...(13) H ASP 72 - QG2 ILE 40 poor 20 100 20 - 5.8-6.5 H THR 15 - QG2 ILE 40 far 0 85 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 5387 from cnoeabs.peaks (7.68, 0.82, 16.23 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: H SER 69 + QG2 ILE 40 OK 100 100 100 100 3.0-3.7 318/5451=70, 6199=68...(16) H GLN 48 - QG2 ILE 40 far 0 83 0 - 7.6-8.3 HD21 ASN 43 - QG2 ILE 40 far 0 68 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 5391 from cnoeabs.peaks (7.05, 0.82, 16.23 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + QG2 ILE 40 OK 100 100 100 100 3.8-4.5 5403/2024=90...(26) Violated in 0 structures by 0.00 A. Peak 5392 from cnoeabs.peaks (6.98, 0.82, 16.23 ppm; 5.46 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 70 + QG2 ILE 40 OK 97 97 100 100 4.5-5.1 5407/3.2=80, 2.2/5391=80...(25) QE PHE 83 - QG2 ILE 40 far 0 99 0 - 7.2-8.6 HD21 ASN 52 - QG2 ILE 40 far 0 99 0 - 7.5-10.3 HE22 GLN 48 - QG2 ILE 40 far 0 100 0 - 7.7-10.3 HZ PHE 83 - QG2 ILE 40 far 0 57 0 - 8.2-10.2 QE PHE 88 - QG2 ILE 40 far 0 60 0 - 8.5-9.6 HZ PHE 88 - QG2 ILE 40 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 5393 from cnoeabs.peaks (7.05, 0.53, 28.46 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + HG13 ILE 40 OK 100 100 100 100 2.5-4.0 5403/2.1=90, 5406/1.8=84...(23) Violated in 0 structures by 0.00 A. Peak 5394 from cnoeabs.peaks (6.98, 0.53, 28.46 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 70 + HG13 ILE 40 OK 97 97 100 100 2.9-4.0 5407/1.8=83, 2.2/5393=71...(19) QE PHE 83 - HG13 ILE 40 far 5 99 5 - 6.3-8.0 HZ PHE 83 - HG13 ILE 40 far 0 57 0 - 7.3-9.7 QE PHE 88 - HG13 ILE 40 far 0 60 0 - 9.3-11.0 HD21 ASN 52 - HG13 ILE 40 far 0 99 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 5396 from cnoeabs.peaks (8.46, 0.75, 13.50 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.96: H ASP 71 + QD1 ILE 40 OK 96 97 100 99 5.3-6.0 324/5429=69...(8) H ASP 72 - QD1 ILE 40 far 0 89 0 - 7.0-7.8 H THR 42 - QD1 ILE 40 far 0 97 0 - 7.6-7.7 H THR 15 - QD1 ILE 40 far 0 100 0 - 9.4-10.2 H PHE 83 - QD1 ILE 40 far 0 87 0 - 9.4-10.5 Violated in 20 structures by 0.84 A. Peak 5398 from cnoeabs.peaks (8.33, 0.75, 13.50 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.99: H LYS 35 + QD1 ILE 40 OK 95 95 100 100 2.8-3.2 5226=93, 3.0/5430=58...(18) H ASP 32 + QD1 ILE 40 OK 81 83 100 98 4.1-4.3 3.5/5440=59, 3.6/5426=59...(15) Violated in 0 structures by 0.00 A. Peak 5399 from cnoeabs.peaks (8.00, 0.75, 13.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.97: H PHE 34 + QD1 ILE 40 OK 97 97 100 100 3.3-3.6 5193=96, 1086/5226=68...(21) H VAL 30 - QD1 ILE 40 far 0 71 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 5401 from cnoeabs.peaks (7.53, 0.75, 13.50 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: H TYR 33 + QD1 ILE 40 OK 100 100 100 100 4.5-5.1 5163/5440=70...(13) H GLN 36 + QD1 ILE 40 OK 60 60 100 100 4.7-5.1 3.6/5430=78, 4.6/5226=64...(9) QD PHE 83 - QD1 ILE 40 far 4 76 5 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 5402 from cnoeabs.peaks (7.43, 0.75, 13.50 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 34 + QD1 ILE 40 OK 99 99 100 100 2.9-4.2 4683=96, 2.4/5446=83...(21) H ALA 76 - QD1 ILE 40 far 0 98 0 - 7.5-8.7 Violated in 2 structures by 0.00 A. Peak 5403 from cnoeabs.peaks (7.06, 0.75, 13.50 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + QD1 ILE 40 OK 100 100 100 100 3.8-4.8 5406/2.1=58...(24) Violated in 17 structures by 0.17 A. Peak 5404 from cnoeabs.peaks (6.97, 0.75, 13.50 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 70 + QD1 ILE 40 OK 99 99 100 100 3.1-4.1 2.2/5403=65, 2.2/5405=61...(27) QE PHE 83 + QD1 ILE 40 OK 43 97 55 81 4.9-6.1 5172/5195=21...(13) HZ PHE 83 - QD1 ILE 40 far 0 68 0 - 5.6-7.4 QE PHE 88 - QD1 ILE 40 far 0 71 0 - 6.6-7.6 HZ PHE 88 - QD1 ILE 40 far 0 99 0 - 7.2-8.8 HE22 GLN 48 - QD1 ILE 40 far 0 100 0 - 7.8-11.1 HD21 ASN 52 - QD1 ILE 40 far 0 96 0 - 8.9-12.0 Violated in 1 structures by 0.00 A. Peak 5405 from cnoeabs.peaks (6.84, 0.75, 13.50 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.87: HZ PHE 70 + QD1 ILE 40 OK 87 87 100 100 3.8-4.5 6159/5455=69...(26) Violated in 2 structures by 0.01 A. Peak 5406 from cnoeabs.peaks (7.06, 1.64, 28.46 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + HG12 ILE 40 OK 100 100 100 100 2.9-4.3 5403/2.1=87, 2.2/5407=78...(24) Violated in 0 structures by 0.00 A. Peak 5407 from cnoeabs.peaks (6.98, 1.64, 28.46 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.92: QE PHE 70 + HG12 ILE 40 OK 92 92 100 100 3.2-4.4 5394/1.8=73, 2.2/5406=70...(22) HE22 GLN 48 - HG12 ILE 27 far 9 58 15 - 5.7-10.3 QE PHE 83 - HG12 ILE 40 far 0 100 0 - 6.4-7.9 HD21 ASN 52 - HG12 ILE 27 far 0 58 0 - 7.3-10.5 HZ PHE 88 - HG12 ILE 27 far 0 58 0 - 8.3-9.4 HD21 ASN 24 - HG12 ILE 27 far 0 52 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 5408 from cnoeabs.peaks (4.08, 3.79, 61.01 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 39 + HA ILE 40 OK 97 97 100 100 4.4-4.4 161/3.0=86, 5364=73...(16) HA LYS 41 + HA ILE 40 OK 87 87 100 100 4.3-4.3 3.0/168=86, 3.0/5432=57...(12) HA3 GLY 38 - HA ILE 40 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 5409 from cnoeabs.peaks (4.08, 3.79, 61.01 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 39 + HA ILE 40 OK 96 96 100 100 4.4-4.4 161/3.0=86, 5364=73...(16) HA LYS 41 + HA ILE 40 OK 86 87 100 100 4.3-4.3 3.0/168=86, 3.0/5432=57...(12) HA3 GLY 38 - HA ILE 40 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 5410 from cnoeabs.peaks (4.82, 3.79, 61.01 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 70 + HA ILE 40 OK 98 100 100 99 1.9-2.2 5469/168=49, 324/6253=41...(16) HA ILE 51 - HA ILE 40 far 0 83 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 5412 from cnoeabs.peaks (4.09, 1.68, 37.87 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 39 + HB ILE 40 OK 100 100 100 100 4.5-4.6 161/761=91, 5414/2.1=65...(10) HA3 GLY 38 - HB ILE 40 far 0 97 0 - 7.6-7.8 Violated in 20 structures by 0.17 A. Peak 5413 from cnoeabs.peaks (3.90, 0.82, 16.23 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 31 + QG2 ILE 40 OK 99 99 100 100 3.3-3.8 5426/2024=95...(17) HB3 SER 75 - QG2 ILE 40 far 0 95 0 - 6.4-8.2 HA2 GLY 38 - QG2 ILE 40 far 0 76 0 - 8.0-8.1 HD3 PRO 73 - QG2 ILE 40 far 0 89 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 5414 from cnoeabs.peaks (4.09, 0.82, 16.23 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 39 + QG2 ILE 40 OK 100 100 100 100 5.4-5.5 161/2018=91, 5412/2.1=82...(9) HA3 GLY 38 - QG2 ILE 40 far 0 97 0 - 7.2-7.4 HB THR 67 - QG2 ILE 40 far 0 97 0 - 7.7-8.3 HB3 SER 29 - QG2 ILE 40 far 0 95 0 - 9.4-10.5 Violated in 20 structures by 0.73 A. Peak 5415 from cnoeabs.peaks (4.60, 0.82, 16.23 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 49 + QG2 ILE 40 OK 98 98 100 100 2.9-3.5 2.3/5435=83, 2.3/5438=81...(20) Violated in 0 structures by 0.00 A. Peak 5416 from cnoeabs.peaks (4.84, 0.82, 16.23 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.83: HA PHE 70 + QG2 ILE 40 OK 83 83 100 100 2.4-3.1 5469/170=69, 5410/3.2=57...(19) Violated in 0 structures by 0.00 A. Peak 5419 from cnoeabs.peaks (4.82, 1.64, 28.46 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 70 + HG12 ILE 40 OK 100 100 100 100 3.8-4.4 5429/2.1=83, 5410/3.8=80...(17) HA ILE 51 - HG12 ILE 27 far 0 47 0 - 6.8-7.6 HA ILE 51 - HG12 ILE 40 far 0 90 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 5420 from cnoeabs.peaks (4.92, 1.64, 28.46 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 35 + HG12 ILE 40 OK 99 99 100 100 2.9-3.4 5227/2.1=91, 5425/1.8=74...(13) HA ASN 52 + HG12 ILE 27 OK 33 48 85 80 5.5-6.5 4954/2.1=56...(6) HA ASN 14 - HG12 ILE 40 far 0 78 0 - 9.0-10.6 HA ASN 24 - HG12 ILE 27 far 0 33 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5421 from cnoeabs.peaks (4.40, 0.82, 16.23 ppm; 4.99 A): 3 out of 5 assignments used, quality = 1.00: HA ASP 71 + QG2 ILE 40 OK 93 95 100 99 5.0-5.8 6242/170=65...(13) HA THR 42 + QG2 ILE 40 OK 83 85 100 98 4.3-4.4 5631/5415=71...(10) HA MET 50 + QG2 ILE 40 OK 68 68 100 100 4.9-5.1 3.0/5385=91, 3.0/5663=74...(9) HA PRO 73 - QG2 ILE 40 far 0 100 0 - 8.6-9.2 HA SER 29 - QG2 ILE 40 far 0 92 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 5422 from cnoeabs.peaks (3.89, 0.53, 28.46 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 31 + HG13 ILE 40 OK 100 100 100 100 3.9-4.3 5089/2.1=100...(12) HB3 SER 75 + HG13 ILE 40 OK 38 100 70 54 5.4-8.0 6350/5393=49, 6146/6131=9 Violated in 0 structures by 0.00 A. Peak 5423 from cnoeabs.peaks (4.10, 0.53, 28.46 ppm; 4.94 A): 2 out of 5 assignments used, quality = 0.97: HA ILE 39 + HG13 ILE 40 OK 96 96 100 100 5.1-5.4 161/764=85, 5427/2.1=83...(8) HA3 GLY 38 + HG13 ILE 40 OK 29 85 55 61 6.2-6.6 5325/5393=37...(3) HA GLN 36 - HG13 ILE 40 far 0 63 0 - 9.1-9.6 HB THR 67 - HG13 ILE 40 far 0 100 0 - 9.4-10.2 HB THR 15 - HG13 ILE 40 far 0 57 0 - 9.6-10.6 Violated in 19 structures by 0.13 A. Peak 5424 from cnoeabs.peaks (4.83, 0.53, 28.46 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 70 + HG13 ILE 40 OK 97 97 100 100 2.8-3.6 5410/2009=86...(12) HA ILE 51 - HG13 ILE 40 far 0 68 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 5425 from cnoeabs.peaks (4.92, 0.53, 28.46 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 35 + HG13 ILE 40 OK 99 99 100 100 4.3-4.9 5227/2.1=95, 5420/1.8=64...(13) HA ASN 14 - HG13 ILE 40 far 0 78 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 5426 from cnoeabs.peaks (3.89, 0.75, 13.50 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 31 + QD1 ILE 40 OK 100 100 100 100 1.8-1.9 5089=87, 2.1/5440=57...(23) HB3 SER 75 - QD1 ILE 40 far 0 98 0 - 5.9-8.1 HA2 GLY 38 - QD1 ILE 40 far 0 65 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 5427 from cnoeabs.peaks (4.09, 0.75, 13.50 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.99: HA ILE 39 + QD1 ILE 40 OK 99 100 100 99 4.5-5.0 161/765=75, 5412/2041=65...(9) HA3 GLY 38 - QD1 ILE 40 far 0 97 0 - 6.0-6.3 HB3 SER 29 - QD1 ILE 40 far 0 95 0 - 8.1-8.7 HB THR 67 - QD1 ILE 40 far 0 97 0 - 8.5-9.5 Violated in 20 structures by 0.33 A. Peak 5428 from cnoeabs.peaks (4.32, 0.75, 13.50 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: HA PHE 34 + QD1 ILE 40 OK 92 92 100 100 3.9-4.5 5195=90, 3.0/5446=84...(16) HA ASP 32 + QD1 ILE 40 OK 92 92 100 100 4.1-4.3 1167/5226=69...(9) Violated in 0 structures by 0.00 A. Peak 5429 from cnoeabs.peaks (4.82, 0.75, 13.50 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 70 + QD1 ILE 40 OK 100 100 100 100 4.3-5.0 5410/2040=74...(15) HA ILE 51 - QD1 ILE 40 far 0 90 0 - 6.3-6.8 Violated in 11 structures by 0.12 A. Peak 5430 from cnoeabs.peaks (4.91, 0.75, 13.50 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.98: HA LYS 35 + QD1 ILE 40 OK 98 99 100 100 2.3-3.0 5227=83, 3.0/5226=57...(14) HA ASN 14 - QD1 ILE 40 far 0 99 0 - 8.6-9.7 HA ASN 52 - QD1 ILE 40 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 5431 from cnoeabs.peaks (1.47, 3.79, 61.01 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 41 + HA ILE 40 OK 100 100 100 100 5.5-5.7 768/168=85, 1.8/5432=75...(8) QB ALA 31 + HA ILE 40 OK 98 100 100 99 5.2-5.7 5440/2040=76...(7) HB ILE 51 - HA ILE 40 far 0 98 0 - 9.2-9.6 Violated in 20 structures by 0.43 A. Peak 5432 from cnoeabs.peaks (1.20, 3.79, 61.01 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 41 + HA ILE 40 OK 100 100 100 100 4.2-4.4 769/168=87, 5477/5410=58...(8) HG13 ILE 16 - HA ILE 40 far 0 81 0 - 8.1-9.8 HG13 ILE 37 - HA ILE 40 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 5433 from cnoeabs.peaks (3.44, 3.79, 61.01 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 70 + HA ILE 40 OK 97 97 100 100 3.3-4.1 3.0/5410=97, 2.5/5383=91...(13) HD3 PRO 74 - HA ILE 40 far 0 68 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 5434 from cnoeabs.peaks (2.22, 1.68, 37.87 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + HB ILE 40 OK 100 100 100 100 3.3-3.7 5622/2.1=100, 7192=99...(14) HB VAL 30 - HB ILE 40 far 0 68 0 - 8.2-8.7 HB3 GLN 48 - HB ILE 40 far 0 76 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 5435 from cnoeabs.peaks (1.57, 0.82, 16.23 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.98: HB3 PRO 49 + QG2 ILE 40 OK 98 99 100 100 2.2-2.7 1.8/5438=68, 5636=60...(14) QB ALA 76 - QG2 ILE 40 far 0 60 0 - 5.8-7.0 HG3 LYS 44 - QG2 ILE 40 far 0 89 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 5436 from cnoeabs.peaks (1.46, 0.82, 16.23 ppm; 3.38 A): 3 out of 7 assignments used, quality = 1.00: QB ALA 31 + QG2 ILE 40 OK 99 99 100 100 2.1-2.9 5440/2024=61...(25) HB2 LYS 41 + QG2 ILE 40 OK 93 96 100 97 3.9-4.2 768/170=50, 1.8/5462=30...(22) HG13 ILE 51 + QG2 ILE 40 OK 60 73 100 82 3.2-4.4 5758/5451=25, ~7162=24...(13) HB ILE 51 - QG2 ILE 40 far 0 100 0 - 5.2-5.5 QG2 THR 67 - QG2 ILE 40 far 0 100 0 - 7.7-8.4 HG2 LYS 44 - QG2 ILE 40 far 0 92 0 - 9.4-12.3 HG12 ILE 80 - QG2 ILE 40 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5437 from cnoeabs.peaks (2.02, 0.82, 16.23 ppm; 4.06 A): 3 out of 5 assignments used, quality = 1.00: HB3 MET 50 + QG2 ILE 40 OK 99 100 100 100 4.7-5.2 1.8/5663=64...(15) QE MET 50 + QG2 ILE 40 OK 96 98 100 98 4.4-5.4 2479/5385=52...(16) HG2 PRO 49 + QG2 ILE 40 OK 83 83 100 100 4.1-4.6 2.3/5435=82, 2.3/5438=80...(15) HB2 LYS 35 - QG2 ILE 40 far 3 65 5 - 5.5-6.1 HB3 GLN 36 - QG2 ILE 40 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 5438 from cnoeabs.peaks (2.22, 0.82, 16.23 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + QG2 ILE 40 OK 100 100 100 100 2.0-3.0 5622=92, 1.8/5435=75...(15) HB VAL 30 - QG2 ILE 40 far 0 68 0 - 6.0-6.4 HB3 GLN 48 - QG2 ILE 40 far 0 76 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 5439 from cnoeabs.peaks (1.47, 0.53, 28.46 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 31 + HG13 ILE 40 OK 99 99 100 100 3.9-4.5 5440/2.1=99, ~5426=78...(16) HB2 LYS 41 - HG13 ILE 40 far 0 100 0 - 7.1-7.4 HB ILE 51 - HG13 ILE 40 far 0 93 0 - 7.8-8.5 QG2 THR 67 - HG13 ILE 40 far 0 85 0 - 9.4-10.1 HG12 ILE 80 - HG13 ILE 40 far 0 85 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5440 from cnoeabs.peaks (1.47, 0.75, 13.50 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 31 + QD1 ILE 40 OK 100 100 100 100 1.8-2.3 5091=88, 2.1/5426=65...(25) HB ILE 51 - QD1 ILE 40 far 0 98 0 - 6.1-6.3 HB2 LYS 41 - QD1 ILE 40 far 0 100 0 - 7.0-7.3 QG2 THR 67 - QD1 ILE 40 far 0 93 0 - 8.2-9.1 HG12 ILE 80 - QD1 ILE 40 far 0 93 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 5441 from cnoeabs.peaks (1.34, 0.75, 13.50 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 68 + QD1 ILE 40 OK 97 97 100 100 4.2-5.3 2.1/5455=100, ~6131=67...(16) HG12 ILE 37 - QD1 ILE 40 far 0 89 0 - 7.0-7.9 Violated in 10 structures by 0.14 A. Peak 5442 from cnoeabs.peaks (1.26, 0.75, 13.50 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 35 + QD1 ILE 40 OK 100 100 100 100 5.1-5.6 3.0/5444=84, 729/5226=76...(10) HG12 ILE 16 - QD1 ILE 40 poor 14 63 35 62 5.9-7.9 4594/5455=34...(3) HG13 ILE 39 - QD1 ILE 40 far 0 73 0 - 6.5-6.9 QB ALA 98 - QD1 ILE 40 far 0 100 0 - 8.3-9.4 QG2 THR 26 - QD1 ILE 40 far 0 100 0 - 9.5-9.7 Violated in 20 structures by 0.61 A. Peak 5444 from cnoeabs.peaks (2.04, 0.75, 13.50 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 35 + QD1 ILE 40 OK 100 100 100 100 2.8-3.4 5229=63, 7076/2.1=57...(16) QE MET 50 - QD1 ILE 40 far 0 93 0 - 6.8-8.0 HB3 MET 50 - QD1 ILE 40 far 0 87 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 5445 from cnoeabs.peaks (2.18, 0.75, 13.50 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.95: HB3 LYS 35 + QD1 ILE 40 OK 78 78 100 100 3.4-4.0 1.8/5444=80, 3.0/5430=63...(15) HB VAL 30 + QD1 ILE 40 OK 76 97 95 82 5.1-5.4 106/2039=30...(7) HB3 GLN 48 - QD1 ILE 40 far 0 95 0 - 7.8-8.2 HB2 PHE 88 - QD1 ILE 40 far 0 100 0 - 10.0-11.3 Violated in 1 structures by 0.00 A. Peak 5446 from cnoeabs.peaks (2.79, 0.75, 13.50 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 34 + QD1 ILE 40 OK 89 89 100 100 1.9-2.7 5202=70, 1.8/5447=65...(25) HB3 TYR 33 - QD1 ILE 40 far 0 60 0 - 5.5-5.9 HB3 PHE 70 - QD1 ILE 40 far 0 98 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 5447 from cnoeabs.peaks (3.43, 0.75, 13.50 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 34 + QD1 ILE 40 OK 94 95 100 100 2.4-3.3 1.8/5446=80, 5199=68...(21) HB2 PHE 70 - QD1 ILE 40 far 0 99 0 - 5.5-6.2 HB2 PHE 83 - QD1 ILE 40 far 0 100 0 - 8.7-9.9 HA ILE 80 - QD1 ILE 40 far 0 96 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5448 from cnoeabs.peaks (0.02, 3.79, 61.01 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 68 + HA ILE 40 OK 96 96 100 100 4.0-4.6 6147=94, 5451/3.2=81...(14) Violated in 0 structures by 0.00 A. Peak 5450 from cnoeabs.peaks (0.30, 0.82, 16.23 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + QG2 ILE 40 OK 100 100 100 100 4.1-4.6 2.1/5451=98, 317/5387=63...(20) QD1 LEU 21 - QG2 ILE 40 far 0 90 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 5451 from cnoeabs.peaks (0.01, 0.82, 16.23 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + QG2 ILE 40 OK 99 100 100 100 2.3-2.9 5455/2024=60...(25) Violated in 0 structures by 0.00 A. Peak 5452 from cnoeabs.peaks (0.01, 1.64, 28.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 68 + HG12 ILE 40 OK 100 100 100 100 3.5-4.3 6132/2.1=95, 6131/1.8=91...(21) QG1 VAL 68 - HG12 ILE 27 far 0 58 0 - 7.8-9.3 Violated in 3 structures by 0.01 A. Peak 5453 from cnoeabs.peaks (0.01, 0.53, 28.46 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HG13 ILE 40 OK 100 100 100 100 2.2-2.9 6131=100, 6132/2.1=90...(16) Violated in 0 structures by 0.00 A. Peak 5454 from cnoeabs.peaks (0.28, 0.75, 13.50 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 68 + QD1 ILE 40 OK 96 96 100 100 3.3-4.0 2.1/5455=93...(24) QD1 ILE 16 + QD1 ILE 40 OK 44 65 75 89 4.8-6.0 4596/5455=38...(10) QD1 LEU 21 - QD1 ILE 40 far 0 100 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 5455 from cnoeabs.peaks (0.01, 0.75, 13.50 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QD1 ILE 40 OK 100 100 100 100 2.0-2.8 6132=96, 6131/2.1=48...(27) Violated in 0 structures by 0.00 A. Peak 5459 from cnoeabs.peaks (0.88, 4.06, 57.23 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.99: QG2 THR 42 + HA LYS 41 OK 96 99 100 98 4.9-5.3 2.1/5500=69, 779/175=68...(10) QG2 ILE 39 + HA LYS 41 OK 84 100 100 84 4.0-4.2 6273/7081=52...(6) QD1 ILE 51 - HA LYS 41 far 0 97 0 - 7.5-8.0 Violated in 12 structures by 0.02 A. Peak 5462 from cnoeabs.peaks (0.82, 1.20, 33.42 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 40 + HB3 LYS 41 OK 100 100 100 100 3.1-3.5 170/769=93, 3.2/5432=72...(21) QG2 ILE 16 - HB3 LYS 41 far 0 95 0 - 8.1-9.3 QG1 VAL 30 - HB3 LYS 41 far 0 73 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 5463 from cnoeabs.peaks (2.03, 1.20, 33.42 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: QE MET 50 + HB3 LYS 41 OK 100 100 100 100 2.4-3.8 5673=97, 5672/3.0=86...(27) HB3 MET 50 + HB3 LYS 41 OK 100 100 100 100 3.8-4.7 5665=100, 1.8/5662=88...(27) HG2 PRO 49 - HB3 LYS 41 far 0 63 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 5464 from cnoeabs.peaks (2.28, 1.20, 33.42 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG2 MET 50 + HB3 LYS 41 OK 100 100 100 100 3.6-4.9 2.9/5662=87, 2.9/5665=85...(24) Violated in 0 structures by 0.00 A. Peak 5465 from cnoeabs.peaks (2.03, 1.47, 33.42 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: QE MET 50 + HB2 LYS 41 OK 100 100 100 100 1.9-3.3 5673/1.8=92, 5672/3.0=87...(26) HB3 MET 50 + HB2 LYS 41 OK 99 99 100 100 4.1-4.5 1.8/5661=96, 5665/1.8=85...(27) Violated in 0 structures by 0.00 A. Peak 5466 from cnoeabs.peaks (2.27, 1.47, 33.42 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: HG2 MET 50 + HB2 LYS 41 OK 99 99 100 100 2.5-3.9 1.8/5668=94, 2.9/5661=92...(29) Violated in 0 structures by 0.00 A. Peak 5467 from cnoeabs.peaks (2.28, 1.40, 24.75 ppm; 5.08 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 50 + HG2 LYS 41 OK 100 100 100 100 4.2-5.5 3.3/5672=66...(24) HG3 GLU 23 - HG3 LYS 61 far 5 35 15 - 5.9-9.1 HG3 GLU 23 - HG2 LYS 61 far 0 37 0 - 6.9-8.8 HG2 MET 50 - HG3 LYS 45 far 0 87 0 - 8.4-11.8 HB3 PRO 73 - HG2 LYS 41 far 0 76 0 - 9.3-12.6 Violated in 2 structures by 0.04 A. Peak 5470 from cnoeabs.peaks (3.75, 4.06, 57.23 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.82: HB THR 42 + HA LYS 41 OK 82 83 100 99 3.9-4.0 5500=79, 778/175=72...(11) Violated in 0 structures by 0.00 A. Peak 5471 from cnoeabs.peaks (4.40, 4.06, 57.23 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.99: HA ASP 71 + HA LYS 41 OK 97 97 100 100 3.4-4.2 6263/3.0=67, 6251=61...(25) HA THR 42 + HA LYS 41 OK 78 78 100 100 4.7-4.7 3.0/175=84, 3.0/5500=60...(15) HA MET 50 - HA LYS 41 far 0 76 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 5473 from cnoeabs.peaks (3.72, 1.47, 33.42 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: HB THR 42 + HB2 LYS 41 OK 96 96 100 100 4.7-4.8 778/176=88, 5500/3.0=84...(12) HB2 SER 69 + HB2 LYS 41 OK 87 87 100 100 4.7-5.4 1.8/6195=98, 6189=84...(14) Violated in 0 structures by 0.00 A. Peak 5474 from cnoeabs.peaks (3.63, 1.47, 33.42 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HB3 SER 69 + HB2 LYS 41 OK 100 100 100 100 3.4-4.1 6195=100, 1.8/6189=95...(16) Violated in 0 structures by 0.00 A. Peak 5475 from cnoeabs.peaks (4.41, 1.47, 33.42 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 71 + HB2 LYS 41 OK 100 100 100 100 4.5-5.3 6263/1.8=99...(33) HA MET 50 + HB2 LYS 41 OK 93 93 100 100 4.9-5.3 3.0/5661=80, 3.8/5668=59...(16) Violated in 0 structures by 0.00 A. Peak 5476 from cnoeabs.peaks (4.41, 1.20, 33.42 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: HA ASP 71 + HB3 LYS 41 OK 100 100 100 100 3.4-4.5 6263=100, 6262/3.0=68...(30) HA MET 50 + HB3 LYS 41 OK 65 93 70 99 5.2-6.0 3.0/5662=58, 3.0/5665=56...(16) HA PRO 73 - HB3 LYS 41 far 0 92 0 - 8.9-10.0 Violated in 1 structures by 0.00 A. Peak 5477 from cnoeabs.peaks (4.82, 1.20, 33.42 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 70 + HB3 LYS 41 OK 100 100 100 100 3.7-4.6 5469/769=86, 324/6257=75...(10) HA ILE 51 - HB3 LYS 41 far 0 85 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 5478 from cnoeabs.peaks (4.83, 1.47, 33.42 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 70 + HB2 LYS 41 OK 95 95 100 100 5.3-6.3 5469/768=98, 5477/1.8=92...(10) HA ILE 51 - HB2 LYS 41 far 0 63 0 - 7.6-8.0 Violated in 12 structures by 0.18 A. Peak 5479 from cnoeabs.peaks (4.42, 1.40, 24.75 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: HA ASP 71 + HG2 LYS 41 OK 100 100 100 100 2.4-4.1 6262=100, 6263/3.0=73...(29) HA THR 59 - HG2 LYS 61 poor 17 48 35 - 4.6-7.5 HA THR 59 - HG3 LYS 61 far 7 46 15 - 4.9-8.5 HB THR 46 - HG3 LYS 45 far 3 60 5 - 5.5-8.2 HA MET 50 - HG2 LYS 41 far 0 97 0 - 6.8-7.6 HA PRO 73 - HG2 LYS 41 far 0 85 0 - 8.5-10.4 HA MET 50 - HG3 LYS 45 far 0 82 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 5481 from cnoeabs.peaks (4.42, 1.51, 24.75 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 71 + HG3 LYS 41 OK 96 96 100 100 1.9-3.0 6262/1.8=80, 6263/3.0=71...(30) HA MET 50 - HG3 LYS 41 far 0 100 0 - 7.7-8.2 HA PRO 73 - HG3 LYS 41 far 0 63 0 - 8.7-10.0 HA MET 50 - HG2 LYS 45 far 0 86 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5482 from cnoeabs.peaks (4.41, 1.63, 29.58 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: HA ASP 71 + HD2 LYS 41 OK 100 100 100 100 1.9-4.4 6262/3.0=67, 5487/3.0=63...(32) HA ASP 71 + HD3 LYS 41 OK 100 100 100 100 2.0-5.0 6262/3.0=67, 5487/3.0=63...(32) HA MET 50 - HD3 LYS 41 far 0 93 0 - 6.5-7.9 HA PRO 73 - HD2 LYS 41 far 0 92 0 - 6.7-10.9 HA PRO 73 - HD3 LYS 41 far 0 92 0 - 7.1-11.7 HA MET 50 - HD2 LYS 41 far 0 93 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 5486 from cnoeabs.peaks (7.21, 1.63, 29.58 ppm; 5.17 A): 2 out of 5 assignments used, quality = 0.91: HD22 ASN 14 + HD2 LYS 41 OK 73 99 80 92 2.3-9.2 4523/3.0=39, 4525=34...(10) HD22 ASN 14 + HD3 LYS 41 OK 68 99 75 91 2.4-10.1 4523/3.0=39, 4525=31...(10) HD22 ASN 43 - HD3 LYS 41 far 0 90 0 - 8.2-13.1 HD22 ASN 43 - HD2 LYS 41 far 0 90 0 - 9.3-13.3 H LYS 77 - HD3 LYS 41 far 0 90 0 - 9.7-15.0 Violated in 6 structures by 0.57 A. Peak 5487 from cnoeabs.peaks (4.42, 3.09, 41.56 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 71 + HE3 LYS 41 OK 100 100 100 100 3.5-4.9 5488/1.8=74, 6259=59...(18) HA MET 50 - HE3 LYS 41 far 0 97 0 - 5.9-9.0 HA PRO 73 - HE3 LYS 41 far 0 87 0 - 8.0-11.0 Violated in 15 structures by 0.23 A. Peak 5488 from cnoeabs.peaks (4.42, 3.05, 41.56 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 71 + HE2 LYS 41 OK 99 99 100 100 4.1-4.9 5487/1.8=78, 6262/3.8=54...(18) HA THR 59 - HE2 LYS 61 far 0 48 0 - 5.8-10.5 HA MET 50 - HE2 LYS 41 far 0 99 0 - 5.8-7.9 HA PRO 73 - HE2 LYS 41 far 0 78 0 - 8.5-12.1 Violated in 19 structures by 0.51 A. Peak 5489 from cnoeabs.peaks (1.67, 3.73, 70.24 ppm; 5.29 A): 1 out of 5 assignments used, quality = 0.86: HB2 MET 50 + HB THR 42 OK 86 87 100 99 6.3-6.7 4.1/5691=72, ~5025=49...(8) HD3 LYS 44 - HB THR 42 poor 18 93 25 76 6.0-8.9 5493/2.1=46, ~5493=32...(4) HB ILE 40 - HB THR 42 lone 18 93 100 19 5.9-6.4 ~5421=17 HD2 LYS 44 - HB THR 42 far 5 95 5 - 6.2-9.1 HG12 ILE 40 - HB THR 42 far 0 63 0 - 8.2-8.7 Violated in 20 structures by 1.20 A. Peak 5490 from cnoeabs.peaks (1.48, 3.73, 70.24 ppm; 5.06 A): 3 out of 5 assignments used, quality = 0.99: HB2 LYS 41 + HB THR 42 OK 97 97 100 100 4.7-4.8 176/778=87, 3.0/5500=86...(11) HG3 LYS 41 + HB THR 42 OK 62 63 100 99 5.6-6.0 4.0/5500=72, 3.0/7084=65...(7) HG2 LYS 44 + HB THR 42 OK 22 99 40 57 5.4-8.7 5492/2.1=34, ~5493=26 QB ALA 31 - HB THR 42 far 0 89 0 - 6.6-7.5 HB ILE 51 - HB THR 42 far 0 76 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 5491 from cnoeabs.peaks (1.46, 4.38, 60.77 ppm; 4.84 A): 3 out of 8 assignments used, quality = 1.00: HB2 LYS 41 + HA THR 42 OK 99 99 100 100 3.7-3.8 176/3.0=88, ~177=57...(24) QB ALA 31 + HA SER 29 OK 92 92 100 100 5.3-5.5 111/1152=90, 5036/3.6=73...(13) QB ALA 31 + HA THR 42 OK 43 100 90 47 5.8-6.8 7190/5631=22...(4) HG13 ILE 51 - HA THR 42 poor 15 60 65 38 6.0-8.8 7190/5631=18...(4) HG2 LYS 44 - HA THR 42 far 0 97 0 - 6.6-9.9 HB ILE 51 - HA THR 42 far 0 100 0 - 7.4-7.9 HB ILE 51 - HA SER 29 far 0 91 0 - 8.9-10.1 HG13 ILE 51 - HA SER 29 far 0 50 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 5492 from cnoeabs.peaks (1.47, 0.88, 21.14 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 41 + QG2 THR 42 OK 99 100 100 99 5.1-5.3 176/779=69, ~5500=43...(11) HG2 LYS 44 + QG2 THR 42 OK 80 99 95 85 3.2-6.1 3.7/5498=66, 3.0/5493=30...(5) QB ALA 31 - QG2 THR 42 far 0 100 0 - 6.1-7.1 HB ILE 51 - QG2 THR 42 far 0 98 0 - 8.3-9.1 Violated in 10 structures by 0.14 A. Peak 5493 from cnoeabs.peaks (1.67, 0.88, 21.14 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.88: HD3 LYS 44 + QG2 THR 42 OK 69 98 100 70 3.8-6.1 5.4/5498=49, 3.0/5492=32...(4) HD2 LYS 44 + QG2 THR 42 OK 62 99 90 70 4.0-6.4 5.4/5498=49, 3.0/5492=32...(4) HB2 MET 50 - QG2 THR 42 far 11 76 15 - 6.1-6.5 HB ILE 40 - QG2 THR 42 far 0 98 0 - 6.7-6.9 HD3 LYS 45 - QG2 THR 42 far 0 63 0 - 7.2-9.7 HD3 LYS 35 - QG2 THR 42 far 0 96 0 - 9.6-11.4 HG12 ILE 27 - QG2 THR 42 far 0 92 0 - 9.7-11.1 Violated in 13 structures by 0.06 A. Peak 5495 from cnoeabs.peaks (2.24, 0.88, 21.14 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.89: HB2 PRO 49 + QG2 THR 42 OK 89 89 100 100 4.8-5.4 2.3/5502=95, 3.0/5497=74...(8) HG2 GLU 28 - QG2 THR 42 far 0 68 0 - 7.3-10.7 Violated in 20 structures by 0.51 A. Peak 5496 from cnoeabs.peaks (3.28, 0.88, 21.14 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 43 + QG2 THR 42 OK 99 99 100 100 3.7-4.2 782/187=84, 5532=75...(8) Violated in 0 structures by 0.00 A. Peak 5497 from cnoeabs.peaks (3.84, 0.88, 21.14 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.88: HD2 PRO 49 + QG2 THR 42 OK 88 100 90 97 4.4-5.9 5632/7189=65...(7) Violated in 20 structures by 0.95 A. Peak 5498 from cnoeabs.peaks (3.99, 0.88, 21.14 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.88: HA LYS 44 + QG2 THR 42 OK 88 100 100 88 3.1-3.8 5543=59, 5574/5581=40...(6) HA GLU 28 - QG2 THR 42 far 0 95 0 - 7.7-9.7 Violated in 6 structures by 0.06 A. Peak 5499 from cnoeabs.peaks (4.18, 0.88, 21.14 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 47 + QG2 THR 42 OK 97 99 100 98 2.5-3.9 5584=76, 1.8/5582=65...(5) Violated in 10 structures by 0.06 A. Peak 5500 from cnoeabs.peaks (4.06, 3.73, 70.24 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 41 + HB THR 42 OK 99 100 100 99 3.9-4.0 175/778=78, 5470=60...(11) HA ILE 39 - HB THR 42 far 0 73 0 - 8.2-8.8 Violated in 14 structures by 0.03 A. Peak 5501 from cnoeabs.peaks (4.58, 3.73, 70.24 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 49 + HB THR 42 OK 98 99 100 99 3.5-3.8 5502/2.1=77, 5631/3.0=69...(8) Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (4.59, 0.88, 21.14 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 49 + QG2 THR 42 OK 96 99 100 97 3.4-4.0 5631/3.2=41, 5521/187=41...(10) Violated in 20 structures by 0.42 A. Peak 5505 from cnoeabs.peaks (8.89, 4.38, 60.77 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.92: H MET 50 + HA THR 42 OK 92 92 100 100 2.6-3.3 7052=90, 214/5631=73...(12) Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (8.88, 0.88, 21.14 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H MET 50 + QG2 THR 42 OK 97 99 100 97 4.8-5.4 214/5502=75...(5) Violated in 20 structures by 1.10 A. Peak 5510 from cnoeabs.peaks (8.64, 0.88, 21.14 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + QG2 THR 42 OK 100 100 100 100 3.0-3.6 5581=100, 3.0/5499=72...(9) Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (8.64, 0.88, 21.14 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + QG2 THR 42 OK 100 100 100 100 3.0-3.6 5581=100, 3.0/5499=72...(9) Violated in 0 structures by 0.00 A. Peak 5512 from cnoeabs.peaks (7.66, 0.88, 21.14 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: H GLN 48 + QG2 THR 42 OK 99 99 100 100 2.8-3.9 5610=98, 3.0/7189=65...(10) HD21 ASN 43 - QG2 THR 42 far 5 96 5 - 4.9-6.8 H SER 69 - QG2 THR 42 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (8.64, 3.27, 38.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + HB2 ASN 43 OK 100 100 100 100 2.5-3.7 5575=100, 1097/5608=85...(10) Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (7.42, 3.27, 38.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: H THR 46 + HB2 ASN 43 OK 99 99 100 100 2.7-3.6 5554=99, 5553/1.8=77...(8) Violated in 0 structures by 0.00 A. Peak 5516 from cnoeabs.peaks (8.64, 2.55, 38.75 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: H GLY 47 + HB3 ASN 43 OK 100 100 100 100 4.2-5.3 5576=98, 5575/1.8=97...(9) Violated in 5 structures by 0.02 A. Peak 5517 from cnoeabs.peaks (7.42, 2.55, 38.75 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H THR 46 + HB3 ASN 43 OK 100 100 100 100 4.3-5.1 5553=100, 5554/1.8=95...(7) H ALA 76 - HB2 ASN 13 poor 8 25 30 - 6.4-8.7 Violated in 3 structures by 0.01 A. Peak 5518 from cnoeabs.peaks (7.18, 3.27, 38.75 ppm; 5.59 A): 1 out of 1 assignment used, quality = 0.93: HD22 ASN 43 + HB2 ASN 43 OK 93 93 100 100 2.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (4.41, 3.27, 38.75 ppm; 4.20 A): 3 out of 3 assignments used, quality = 0.95: HB THR 46 + HB2 ASN 43 OK 79 90 90 98 4.5-5.8 2.1/5531=55, 4.1/5554=49...(7) HA THR 42 + HB2 ASN 43 OK 62 63 100 98 4.6-4.9 3.6/782=69, 3.2/5496=50...(11) HA MET 50 + HB2 ASN 43 OK 43 89 55 87 5.4-6.3 3.8/5689=43, 5523/1.8=39...(6) Violated in 14 structures by 0.07 A. Peak 5523 from cnoeabs.peaks (4.40, 2.55, 38.75 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.91: HA THR 42 + HB3 ASN 43 OK 73 76 100 97 4.3-4.5 3.6/783=59, 3.2/5539=38...(12) HA MET 50 + HB3 ASN 43 OK 66 78 100 84 4.5-5.0 3.8/5534=48, 3.8/5535=43...(6) HA PRO 73 - HB2 ASN 13 poor 12 33 35 - 4.5-7.0 HB THR 46 - HB3 ASN 43 far 0 97 0 - 5.8-7.6 HA PRO 74 - HB2 ASN 13 far 0 35 0 - 6.6-10.1 Violated in 19 structures by 0.09 A. Peak 5528 from cnoeabs.peaks (2.40, 3.27, 38.75 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.92: HG3 MET 50 + HB2 ASN 43 OK 89 89 100 100 4.6-5.7 5534/1.8=83, 5689=64...(10) HG3 GLN 48 + HB2 ASN 43 OK 32 95 35 96 4.3-6.6 808/5608=73, 3.0/5611=57...(5) Violated in 16 structures by 0.36 A. Peak 5529 from cnoeabs.peaks (2.02, 3.27, 38.75 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.74: QE MET 50 + HB2 ASN 43 OK 74 99 75 100 4.5-7.2 5690/3.0=90, 7193=73...(10) HB3 MET 50 - HB2 ASN 43 far 0 100 0 - 6.9-7.9 HG2 PRO 49 - HB2 ASN 43 far 0 78 0 - 7.7-8.3 Violated in 8 structures by 0.50 A. Peak 5530 from cnoeabs.peaks (1.81, 3.27, 38.75 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLN 48 + HB2 ASN 43 OK 100 100 100 100 4.1-5.9 5611=100, 805/5608=91...(9) Violated in 1 structures by 0.04 A. Peak 5531 from cnoeabs.peaks (1.13, 3.27, 38.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 46 + HB2 ASN 43 OK 100 100 100 100 2.6-4.2 5561=81, 5538/1.8=78...(9) HG13 ILE 27 - HB2 ASN 43 far 0 65 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 5532 from cnoeabs.peaks (0.88, 3.27, 38.75 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 42 + HB2 ASN 43 OK 99 99 100 100 3.7-4.2 5496=97, 187/782=91...(8) QD1 ILE 51 - HB2 ASN 43 far 0 97 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 5533 from cnoeabs.peaks (0.89, 4.53, 52.54 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 42 + HA ASN 43 OK 95 96 100 100 3.3-3.6 187/2.9=88, 5496/3.0=65...(8) QD1 ILE 51 - HA ASN 43 far 0 92 0 - 9.5-9.9 QG2 ILE 39 - HA ASN 43 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (2.39, 2.55, 38.75 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.98: HG3 MET 50 + HB3 ASN 43 OK 98 99 100 99 3.0-4.1 1.8/5535=65, 5689/1.8=52...(11) HG3 GLN 48 - HB3 ASN 43 far 4 76 5 - 5.1-8.0 HB3 PRO 74 - HB2 ASN 13 far 0 33 0 - 8.4-11.9 Violated in 2 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (2.28, 2.55, 38.75 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HG2 MET 50 + HB3 ASN 43 OK 99 99 100 100 3.2-4.2 5684=89, 1.8/5534=87...(13) HB3 PRO 73 - HB2 ASN 13 poor 14 25 55 - 4.4-7.6 HG2 GLU 28 - HB3 ASN 43 far 0 89 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 5536 from cnoeabs.peaks (2.02, 2.55, 38.75 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.96: QE MET 50 + HB3 ASN 43 OK 90 90 100 100 3.2-5.8 3.3/5534=71, 5690/3.0=70...(9) HB3 MET 50 + HB3 ASN 43 OK 62 96 65 99 5.4-6.3 2.9/5534=76, 2.9/5535=69...(8) HG2 PRO 49 - HB3 ASN 43 far 0 95 0 - 7.8-8.3 QE MET 50 - HB2 ASN 13 far 0 28 0 - 9.6-13.4 Violated in 6 structures by 0.12 A. Peak 5537 from cnoeabs.peaks (1.82, 2.55, 38.75 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.92: HB2 GLN 48 + HB3 ASN 43 OK 92 97 95 100 4.9-7.1 5611/1.8=83, 805/5607=82...(7) HB2 PRO 74 - HB2 ASN 13 far 0 23 0 - 9.1-12.3 Violated in 19 structures by 0.51 A. Peak 5538 from cnoeabs.peaks (1.14, 2.55, 38.75 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 46 + HB3 ASN 43 OK 97 97 100 100 4.0-5.4 5531/1.8=81, 5542/3.5=74...(7) QG2 THR 15 - HB2 ASN 13 poor 9 26 35 - 5.3-7.8 HG13 ILE 27 - HB3 ASN 43 far 0 78 0 - 9.2-11.9 QG2 THR 15 - HB3 ASN 43 far 0 87 0 - 9.7-10.9 Violated in 15 structures by 0.15 A. Peak 5539 from cnoeabs.peaks (0.87, 2.55, 38.75 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 42 + HB3 ASN 43 OK 100 100 100 100 4.1-4.5 187/783=91, 5496/1.8=90...(8) QD1 ILE 51 - HB3 ASN 43 far 0 100 0 - 8.4-8.8 QG2 ILE 37 - HB2 ASN 13 far 0 21 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (0.88, 3.99, 57.96 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 42 + HA LYS 44 OK 100 100 100 100 3.1-3.8 5498=100, 5581/5574=56...(6) QG2 ILE 39 - HA LYS 44 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (8.63, 3.99, 57.96 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: H GLY 47 + HA LYS 44 OK 97 97 100 100 3.5-4.3 5574=95, 5581/5498=69...(5) Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (8.64, 1.95, 32.57 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: H GLY 47 + HB2 LYS 45 OK 99 100 100 99 4.4-6.2 207/4.0=82, 5547/4.0=61...(5) H GLY 47 + HB3 LYS 45 OK 99 100 100 99 4.7-6.1 207/4.0=82, 5547/4.0=61...(5) Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.37, 4.39, 70.74 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.64: HG2 GLN 48 + HB THR 46 OK 64 65 100 97 3.4-3.9 1.8/5601=61, 5604=46...(7) HG3 MET 50 - HB THR 46 far 0 99 0 - 9.1-10.4 Violated in 15 structures by 0.09 A. Peak 5558 from cnoeabs.peaks (2.18, 4.39, 70.74 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.81: HB3 GLN 48 + HB THR 46 OK 81 90 90 100 5.0-6.8 3.0/5557=84, 1.8/5559=80...(7) Violated in 20 structures by 1.02 A. Peak 5559 from cnoeabs.peaks (1.81, 4.39, 70.74 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLN 48 + HB THR 46 OK 100 100 100 100 3.4-5.8 3.0/5557=83, 1.8/5558=78...(9) Violated in 9 structures by 0.17 A. Peak 5560 from cnoeabs.peaks (2.38, 1.13, 20.93 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: HG3 MET 50 - QG2 THR 46 far 0 100 0 - 6.4-8.2 Violated in 20 structures by 3.17 A. Peak 5561 from cnoeabs.peaks (3.26, 1.13, 20.93 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 43 + QG2 THR 46 OK 99 99 100 100 2.6-4.2 5531=98, 1.8/5538=84...(9) Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (1.94, 1.13, 20.93 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.99: HB2 LYS 45 + QG2 THR 46 OK 91 99 100 93 2.8-4.4 7087=49, 4.0/799=39...(9) HB3 LYS 45 + QG2 THR 46 OK 91 99 100 93 2.4-3.5 7087=49, 4.0/799=39...(9) HG3 PRO 49 - QG2 THR 46 far 0 100 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 5564 from cnoeabs.peaks (1.69, 1.13, 20.93 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.91: HD3 LYS 45 + QG2 THR 46 OK 71 90 100 78 3.4-5.9 3.6/7087=38, 3.6/7087=38...(5) HD2 LYS 45 + QG2 THR 46 OK 68 87 100 79 3.0-6.0 3.6/7087=38, 3.6/7087=38...(5) HD2 LYS 44 - QG2 THR 46 far 0 100 0 - 6.1-9.5 HD3 LYS 44 - QG2 THR 46 far 0 100 0 - 6.2-9.7 HG12 ILE 27 - QG2 THR 46 far 0 65 0 - 7.4-10.5 Violated in 3 structures by 0.01 A. Peak 5565 from cnoeabs.peaks (5.64, 1.13, 20.93 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 5566 from cnoeabs.peaks (5.63, 4.39, 70.74 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 5567 from cnoeabs.peaks (7.66, 4.39, 70.74 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLN 48 + HB THR 46 OK 100 100 100 100 2.9-4.5 5609/2.1=77, 5590=75...(10) HD21 ASN 43 - HB THR 46 poor 19 97 20 - 4.6-7.6 Violated in 2 structures by 0.02 A. Peak 5568 from cnoeabs.peaks (7.65, 1.13, 20.93 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: H GLN 48 + QG2 THR 46 OK 100 100 100 100 1.9-4.3 5609=79, 5567/2.1=73...(10) HD21 ASN 43 + QG2 THR 46 OK 99 100 100 99 2.9-4.8 1.7/5542=82, 5540=76...(6) Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (7.21, 1.13, 20.93 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: HD22 ASN 43 + QG2 THR 46 OK 99 99 100 100 3.5-4.2 5542=95, 1.7/5540=80...(9) Violated in 0 structures by 0.00 A. Peak 5572 from cnoeabs.peaks (7.41, 3.67, 45.62 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.98: H THR 46 + HA2 GLY 47 OK 98 98 100 100 4.0-4.7 207/801=98, 5555=96...(5) Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (7.42, 4.18, 45.62 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H THR 46 + HA3 GLY 47 OK 100 100 100 100 3.9-4.8 207/3.0=99, 5555/1.8=98 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (0.88, 3.67, 45.62 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 42 + HA2 GLY 47 OK 98 100 100 98 2.4-4.1 5499/1.8=82, 5581/801=60...(6) QG2 ILE 39 - HA2 GLY 47 far 0 98 0 - 9.3-11.0 QD1 ILE 51 - HA2 GLY 47 far 0 100 0 - 9.8-10.3 Violated in 5 structures by 0.03 A. Peak 5583 from cnoeabs.peaks (1.03, 4.18, 45.62 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 55 + HA3 GLY 60 OK 100 100 100 100 3.9-4.5 7195=100, 7194/1.8=87...(5) Violated in 1 structures by 0.00 A. Peak 5584 from cnoeabs.peaks (0.87, 4.18, 45.62 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 42 + HA3 GLY 47 OK 99 99 100 100 2.5-3.9 5499=98, 5582/1.8=72...(5) QG2 ILE 39 - HA3 GLY 47 far 0 87 0 - 9.4-10.7 QD1 ILE 51 - HA3 GLY 47 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (8.81, 1.81, 29.03 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.99: H ASN 43 + HB2 GLN 48 OK 99 99 100 100 4.3-5.7 5585/805=90, 782/5611=75...(5) H GLU 28 - HB2 GLN 48 lone 1 93 50 2 5.5-8.8 Violated in 1 structures by 0.02 A. Peak 5588 from cnoeabs.peaks (4.40, 1.81, 29.03 ppm; 5.04 A): 3 out of 4 assignments used, quality = 1.00: HB THR 46 + HB2 GLN 48 OK 98 98 100 100 3.4-5.8 5559=98, 5557/3.0=87...(9) HA THR 42 + HB2 GLN 48 OK 72 81 95 94 5.1-6.5 3.6/5587=56, ~7189=44...(8) HA MET 50 + HB2 GLN 48 OK 26 73 95 37 5.4-7.4 5523/5537=26, 5522/5611=13 HA SER 29 - HB2 GLN 48 far 0 89 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 5589 from cnoeabs.peaks (4.39, 2.19, 29.03 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.97: HB THR 46 + HB3 GLN 48 OK 90 100 90 100 5.0-6.8 5558=88, 5557/3.0=85...(7) HA THR 42 + HB3 GLN 48 OK 73 99 100 74 5.5-6.2 ~7189=40, 5588/1.8=24...(6) HA SER 29 - HB3 GLN 48 far 0 100 0 - 9.4-11.9 Violated in 17 structures by 0.31 A. Peak 5592 from cnoeabs.peaks (5.64, 1.81, 29.03 ppm; 5.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 5595 from cnoeabs.peaks (3.85, 4.67, 52.98 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 49 + HA GLN 48 OK 97 97 100 100 2.3-2.6 5632=95, 1.8/5633=73...(20) Violated in 0 structures by 0.00 A. Peak 5596 from cnoeabs.peaks (3.65, 4.67, 52.98 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.93: HD3 PRO 49 + HA GLN 48 OK 85 85 100 100 2.4-2.5 1.8/5632=85, 5633=81...(21) HA2 GLY 47 + HA GLN 48 OK 55 71 100 78 4.4-4.7 5582/7189=26, 212/3.0=24...(8) Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (3.83, 1.81, 29.03 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 49 + HB2 GLN 48 OK 99 99 100 100 2.9-4.6 1.8/5598=89, 5632/3.0=85...(23) Violated in 11 structures by 0.14 A. Peak 5598 from cnoeabs.peaks (3.65, 1.81, 29.03 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.93: HD3 PRO 49 + HB2 GLN 48 OK 93 93 100 100 3.4-4.2 5600/1.8=69, 5633/3.0=64...(23) HA2 GLY 47 - HB2 GLN 48 far 0 83 0 - 5.5-6.0 HB3 SER 69 - HB2 GLN 48 far 0 71 0 - 9.6-11.4 Violated in 9 structures by 0.16 A. Peak 5599 from cnoeabs.peaks (3.83, 2.19, 29.03 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 49 + HB3 GLN 48 OK 99 99 100 100 1.8-3.3 1.8/5600=87, 5632/3.0=78...(24) Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (3.67, 2.19, 29.03 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 49 + HB3 GLN 48 OK 100 100 100 100 1.8-3.2 5633/3.0=62, 1.8/5599=59...(24) HA2 GLY 47 - HB3 GLN 48 far 0 99 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (4.40, 2.41, 33.12 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.99: HB THR 46 + HG3 GLN 48 OK 99 100 100 100 2.7-4.9 5557/1.8=87, 5567/808=55...(7) HA MET 50 - HG3 GLN 48 far 3 60 5 - 5.6-8.4 HA THR 42 - HG3 GLN 48 far 0 90 0 - 6.0-7.8 Violated in 7 structures by 0.12 A. Peak 5602 from cnoeabs.peaks (3.84, 2.41, 33.12 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 49 + HG3 GLN 48 OK 100 100 100 100 3.9-5.4 5632/3.7=84, 5605/1.8=82...(20) Violated in 11 structures by 0.28 A. Peak 5603 from cnoeabs.peaks (3.67, 2.41, 33.12 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 49 + HG3 GLN 48 OK 100 100 100 100 4.0-5.7 5600/3.0=76, 5633/3.7=71...(20) HA2 GLY 47 + HG3 GLN 48 OK 32 99 35 91 4.0-6.8 3.6/808=73, 5606/1.8=31...(5) Violated in 8 structures by 0.18 A. Peak 5604 from cnoeabs.peaks (4.39, 2.34, 33.12 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: HB THR 46 + HG2 GLN 48 OK 99 100 100 99 3.4-3.9 5601/1.8=71, 5557=59...(7) HA THR 42 - HG2 GLN 48 far 5 97 5 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (3.84, 2.34, 33.12 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 49 + HG2 GLN 48 OK 100 100 100 100 4.2-4.8 5632/3.7=81, 5602/1.8=76...(20) Violated in 9 structures by 0.05 A. Peak 5606 from cnoeabs.peaks (3.65, 2.34, 33.12 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.97: HD3 PRO 49 + HG2 GLN 48 OK 89 93 95 100 3.8-5.7 5598/3.0=68, 1.8/5605=65...(20) HA2 GLY 47 + HG2 GLN 48 OK 72 83 100 87 3.9-5.5 3.6/807=69, ~5580=28...(5) Violated in 3 structures by 0.05 A. Peak 5611 from cnoeabs.peaks (3.27, 1.81, 29.03 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASN 43 + HB2 GLN 48 OK 100 100 100 100 4.1-5.9 5608/805=88, 5530=87...(9) Violated in 4 structures by 0.07 A. Peak 5612 from cnoeabs.peaks (0.98, 1.81, 29.03 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 66 - HB2 GLN 48 far 0 73 0 - 9.8-11.4 Violated in 20 structures by 6.06 A. Peak 5613 from cnoeabs.peaks (0.94, 2.19, 29.03 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + HB3 GLN 48 OK 96 97 100 99 3.0-4.8 4945/5600=66...(13) QD1 ILE 27 + HB3 GLN 48 OK 96 97 100 99 3.8-5.9 4984=74, 4951/5600=52...(11) QB ALA 66 - HB3 GLN 48 far 0 78 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (1.12, 2.41, 33.12 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 46 + HG3 GLN 48 OK 100 100 100 100 3.1-4.8 2.1/5601=93, 5616/1.8=82...(10) Violated in 0 structures by 0.00 A. Peak 5615 from cnoeabs.peaks (0.93, 2.41, 33.12 ppm; 5.63 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 27 + HG3 GLN 48 OK 99 100 100 99 3.9-6.8 4946/5602=69...(9) QD1 ILE 27 + HG3 GLN 48 OK 81 83 100 98 3.6-7.0 4984/3.0=55...(8) Violated in 1 structures by 0.01 A. Peak 5616 from cnoeabs.peaks (1.13, 2.34, 33.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 46 + HG2 GLN 48 OK 99 99 100 100 2.0-5.1 2.1/5604=89, 5609/807=68...(8) HG13 ILE 27 - HG2 GLN 48 far 0 68 0 - 7.2-10.6 Violated in 13 structures by 0.14 A. Peak 5617 from cnoeabs.peaks (0.93, 2.34, 33.12 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.94: QG2 ILE 27 + HG2 GLN 48 OK 88 100 90 97 5.0-7.1 4946/5605=57...(9) QD1 ILE 27 + HG2 GLN 48 OK 54 83 70 93 4.8-7.8 4984/3.0=47, 4985/1.8=40...(7) Violated in 16 structures by 0.31 A. Peak 5620 from cnoeabs.peaks (0.87, 4.59, 62.40 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 51 + HA PRO 49 OK 100 100 100 100 4.7-5.2 5744/2.3=82, 5743/3.8=48...(17) QG2 THR 42 + HA PRO 49 OK 99 99 100 100 3.4-4.0 5502=97, 2.1/5501=67...(10) QG2 ILE 39 - HA PRO 49 far 0 85 0 - 6.6-6.8 QG1 VAL 30 - HA PRO 49 far 0 68 0 - 8.1-8.7 QG2 VAL 30 - HA PRO 49 far 0 83 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 5621 from cnoeabs.peaks (0.99, 2.22, 32.31 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.63: HG12 ILE 51 + HB2 PRO 49 OK 63 63 100 100 5.3-6.3 ~5744=79, ~5743=62...(22) QB ALA 66 - HB2 PRO 49 far 0 60 0 - 9.1-9.8 Violated in 20 structures by 0.93 A. Peak 5622 from cnoeabs.peaks (0.83, 2.22, 32.31 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.93: QG2 ILE 40 + HB2 PRO 49 OK 93 93 100 100 2.0-3.0 5438=86, 5435/1.8=67...(15) QG1 VAL 30 - HB2 PRO 49 far 0 97 0 - 6.8-7.5 QG2 VAL 30 - HB2 PRO 49 far 0 89 0 - 8.0-8.7 QG2 VAL 25 - HB2 PRO 49 far 0 96 0 - 9.7-11.2 QG2 ILE 37 - HB2 PRO 49 far 0 85 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5623 from cnoeabs.peaks (0.75, 2.22, 32.31 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 40 + HB2 PRO 49 OK 100 100 100 100 3.6-4.0 2024/5438=85...(15) QG2 ILE 51 - HB2 PRO 49 far 0 63 0 - 6.5-6.8 QD1 LEU 53 - HB2 PRO 49 far 0 76 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (7.66, 3.84, 50.24 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: H GLN 48 + HD2 PRO 49 OK 100 100 100 100 4.7-5.1 4.8=100 HD21 ASN 43 - HD2 PRO 49 far 0 97 0 - 8.5-11.2 H SER 69 - HD2 PRO 49 far 0 87 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (7.67, 3.67, 50.24 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.87: H GLN 48 + HD3 PRO 49 OK 87 87 100 100 4.7-5.1 4.8=100 HD21 ASN 43 - HD3 PRO 49 far 0 73 0 - 8.4-11.3 H SER 69 - HD3 PRO 49 far 0 100 0 - 8.7-9.2 Violated in 9 structures by 0.09 A. Peak 5626 from cnoeabs.peaks (7.73, 1.94, 27.25 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: H ILE 51 + HG3 PRO 49 OK 96 97 100 100 6.2-6.4 5629/2.3=88...(6) Violated in 20 structures by 0.89 A. Peak 5627 from cnoeabs.peaks (7.73, 1.93, 27.25 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.94: H ILE 51 + HG3 PRO 49 OK 94 94 100 100 6.2-6.4 5629/2.3=88...(6) Violated in 20 structures by 0.89 A. Peak 5628 from cnoeabs.peaks (7.71, 2.00, 27.25 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H ILE 51 + HG2 PRO 49 OK 100 100 100 100 4.6-4.8 5629/2.3=81, 824/5742=73...(9) Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (7.72, 1.56, 32.31 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: H ILE 51 + HB3 PRO 49 OK 99 99 100 100 4.6-4.7 824/5744=74, 221/3.8=64...(10) Violated in 1 structures by 0.00 A. Peak 5630 from cnoeabs.peaks (7.17, 1.56, 32.31 ppm; 5.30 A): 0 out of 1 assignment used, quality = 0.00: HD22 ASN 43 - HB3 PRO 49 far 0 73 0 - 9.5-11.7 Violated in 20 structures by 5.29 A. Peak 5631 from cnoeabs.peaks (4.39, 4.59, 62.40 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.96: HA THR 42 + HA PRO 49 OK 96 97 100 99 1.9-2.1 7143=68, 3.2/5502=56...(15) HA ASP 71 - HA PRO 49 far 0 81 0 - 8.0-8.9 HB THR 46 - HA PRO 49 far 0 100 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (4.67, 3.84, 50.24 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 48 + HD2 PRO 49 OK 99 100 100 100 2.3-2.6 5595=72, 5633/1.8=62...(19) HB THR 26 - HD2 PRO 49 far 0 97 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (4.67, 3.67, 50.24 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 48 + HD3 PRO 49 OK 99 100 100 100 2.4-2.5 5632/1.8=73, 3.8=56...(21) HB THR 26 - HD3 PRO 49 far 0 97 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (4.66, 1.94, 27.25 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 48 + HG3 PRO 49 OK 100 100 100 100 4.5-4.6 5595/2.3=94, 5633/2.3=91...(17) HB THR 26 - HG3 PRO 49 far 0 83 0 - 7.8-8.9 Violated in 20 structures by 0.07 A. Peak 5635 from cnoeabs.peaks (4.67, 2.00, 27.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 48 + HG2 PRO 49 OK 100 100 100 100 4.6-4.6 5632/2.3=88, 5633/2.3=86...(15) HA PRO 92 + HG2 PRO 92 OK 41 41 100 100 3.9-3.9 3.8=100 HB THR 26 - HG2 PRO 49 far 0 92 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (0.84, 1.56, 32.31 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.76: QG2 ILE 40 + HB3 PRO 49 OK 76 76 100 100 2.2-2.7 5622/1.8=72, 5435=70...(14) QG1 VAL 30 - HB3 PRO 49 far 0 100 0 - 5.8-6.4 QG2 VAL 30 - HB3 PRO 49 far 0 99 0 - 7.0-7.7 QG2 VAL 25 - HB3 PRO 49 far 0 81 0 - 8.9-10.3 QG2 ILE 16 - HB3 PRO 49 far 0 98 0 - 9.6-10.6 QG2 ILE 37 - HB3 PRO 49 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (0.74, 1.56, 32.31 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 40 + HB3 PRO 49 OK 99 99 100 100 3.7-4.0 2024/5435=84...(14) QG2 ILE 51 + HB3 PRO 49 OK 76 76 100 100 5.1-5.5 3.2/5744=81...(25) QD1 LEU 53 - HB3 PRO 49 far 0 63 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (0.96, 1.56, 32.31 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.89: QD1 ILE 27 + HB3 PRO 49 OK 89 89 100 100 5.4-5.9 2.8/4965=78, 4983/2.3=62...(17) QB ALA 66 - HB3 PRO 49 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 1.15 A. Peak 5639 from cnoeabs.peaks (1.45, 1.56, 32.31 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: HB ILE 51 + HB3 PRO 49 OK 99 99 100 100 4.4-4.7 3.2/5744=58, 3.0/5762=42...(28) QB ALA 31 + HB3 PRO 49 OK 95 96 100 100 2.2-3.0 5095/2.3=61, 5093=53...(17) HG13 ILE 51 + HB3 PRO 49 OK 87 87 100 100 2.7-4.9 2.1/5744=76, 1.8/5762=52...(27) HB2 LYS 41 - HB3 PRO 49 far 0 87 0 - 5.8-6.2 QG2 THR 67 - HB3 PRO 49 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (1.46, 2.00, 27.25 ppm; 3.59 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 31 + HG2 PRO 49 OK 100 100 100 100 2.5-3.2 5095/1.8=69, 5093/2.3=68...(20) HB ILE 51 + HG2 PRO 49 OK 99 100 100 99 3.8-4.1 3.2/5742=43...(28) HG13 ILE 51 + HG2 PRO 49 OK 59 65 90 100 3.4-5.4 2.1/5742=54, ~5743=39...(25) HG3 LYS 94 - HG2 PRO 92 far 0 34 0 - 7.2-10.6 HB2 LYS 41 - HG2 PRO 49 far 0 98 0 - 7.7-8.1 QG2 THR 67 - HG2 PRO 49 far 0 99 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (0.91, 2.00, 27.25 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.85: QG2 ILE 27 + HG2 PRO 49 OK 85 85 100 100 1.8-2.6 4969/1.8=64, 4965/2.3=50...(24) QG2 ILE 39 - HG2 PRO 49 far 0 76 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 5643 from cnoeabs.peaks (0.83, 2.00, 27.25 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.85: QG2 ILE 40 + HG2 PRO 49 OK 85 85 100 100 4.1-4.6 5622/2.3=78, 5636/2.3=76...(15) QG1 VAL 30 - HG2 PRO 49 far 0 99 0 - 5.8-6.7 QG2 VAL 30 - HG2 PRO 49 far 0 96 0 - 6.2-7.3 QG2 VAL 25 - HG2 PRO 49 far 0 89 0 - 7.8-9.5 QG2 VAL 25 - HG2 PRO 92 far 0 37 0 - 9.9-11.6 Violated in 20 structures by 0.28 A. Peak 5644 from cnoeabs.peaks (0.75, 2.00, 27.25 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 40 + HG2 PRO 49 OK 100 100 100 100 4.9-5.3 5623/2.3=76, 3.3/5643=74...(15) QD1 LEU 53 - HG2 PRO 49 far 0 87 0 - 7.0-7.8 Violated in 20 structures by 0.33 A. Peak 5645 from cnoeabs.peaks (1.45, 1.94, 27.25 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 31 + HG3 PRO 49 OK 96 96 100 100 1.9-2.6 5095=92, 5093/2.3=67...(15) HG13 ILE 51 + HG3 PRO 49 OK 78 87 90 99 4.5-6.2 ~5744=41, ~5742=41...(25) HB ILE 51 - HG3 PRO 49 far 0 99 0 - 5.3-5.6 HB2 LYS 41 - HG3 PRO 49 far 0 87 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (0.93, 1.94, 27.25 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 27 + HG3 PRO 49 OK 100 100 100 100 3.1-3.5 4969=73, 4965/2.3=53...(21) QD1 ILE 27 - HG3 PRO 49 far 0 83 0 - 5.5-5.9 Violated in 2 structures by 0.01 A. Peak 5647 from cnoeabs.peaks (0.84, 1.94, 27.25 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.86: QG2 ILE 40 + HG3 PRO 49 OK 63 63 100 100 3.7-4.4 5636/2.3=75, 5643/1.8=72...(13) QD1 ILE 51 + HG3 PRO 49 OK 63 63 100 100 3.0-3.2 5744/2.3=45, 5742/1.8=41...(24) QG1 VAL 30 - HG3 PRO 49 far 0 100 0 - 6.1-6.9 QG2 VAL 30 - HG3 PRO 49 far 0 100 0 - 6.6-7.6 QG2 VAL 25 - HG3 PRO 49 far 0 68 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (1.46, 3.84, 50.24 ppm; 4.94 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 31 + HD2 PRO 49 OK 99 99 100 100 3.7-4.6 5095/2.3=93, 5093/3.0=89...(11) HG13 ILE 51 + HD2 PRO 49 OK 64 76 85 100 5.5-8.2 ~5743=63, ~5742=63...(21) HB ILE 51 + HD2 PRO 49 OK 45 100 45 100 5.5-7.1 4978/4952=55, ~5743=49...(24) HB2 LYS 41 - HD2 PRO 49 far 0 95 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 5650 from cnoeabs.peaks (1.46, 3.84, 50.24 ppm; 4.94 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 31 + HD2 PRO 49 OK 99 99 100 100 3.7-4.6 5095/2.3=93, 5093/3.0=89...(11) HG13 ILE 51 + HD2 PRO 49 OK 64 76 85 100 5.5-8.2 ~5743=63, ~5742=63...(21) HB ILE 51 + HD2 PRO 49 OK 45 100 45 100 5.5-7.1 4978/4952=55, ~5743=49...(24) HB2 LYS 41 - HD2 PRO 49 far 0 94 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 5651 from cnoeabs.peaks (0.93, 3.84, 50.24 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 27 + HD2 PRO 49 OK 100 100 100 100 2.5-4.7 5646/2.3=81, 4946=80...(20) QD1 ILE 27 + HD2 PRO 49 OK 33 83 40 100 4.3-6.8 2.8/4946=55, 4951/1.8=50...(18) Violated in 7 structures by 0.04 A. Peak 5652 from cnoeabs.peaks (0.85, 3.84, 50.24 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.92: QD1 ILE 51 + HD2 PRO 49 OK 76 76 100 100 4.2-5.1 5744/3.0=63, 5743/2.3=62...(20) QG2 THR 42 + HD2 PRO 49 OK 66 68 100 97 4.4-5.9 5497=62, 7189/5632=51...(7) QG2 VAL 30 - HD2 PRO 49 far 0 100 0 - 7.5-9.4 QG1 VAL 30 - HD2 PRO 49 far 0 99 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (1.45, 3.67, 50.24 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.99: QB ALA 31 + HD3 PRO 49 OK 96 96 100 100 3.7-4.7 5095/2.3=90, 5093/3.0=87...(13) HG13 ILE 51 + HD3 PRO 49 OK 74 87 85 100 5.5-8.2 ~5743=65, ~5742=65...(24) HB ILE 51 + HD3 PRO 49 OK 55 99 55 100 5.5-7.0 4978/4951=52, ~5743=50...(26) HB2 LYS 41 - HD3 PRO 49 far 0 87 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (0.93, 3.67, 50.24 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 27 + HD3 PRO 49 OK 100 100 100 100 2.7-4.9 4945=98, 5646/2.3=77...(21) QD1 ILE 27 + HD3 PRO 49 OK 37 83 45 100 4.4-6.8 2.8/4945=60, 4951=48...(18) QD1 ILE 39 - HD2 PRO 74 far 0 59 0 - 9.1-10.0 Violated in 6 structures by 0.07 A. Peak 5655 from cnoeabs.peaks (0.84, 3.67, 50.24 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.76: QG2 ILE 40 + HD3 PRO 49 OK 76 76 100 100 4.6-6.0 5643/2.3=91, 5636/3.0=89...(13) QG1 VAL 30 - HD3 PRO 49 far 0 100 0 - 7.7-8.8 QG2 VAL 30 - HD3 PRO 49 far 0 99 0 - 7.8-9.4 QG2 ILE 37 - HD2 PRO 74 far 0 65 0 - 7.8-8.3 QG2 ILE 16 - HD2 PRO 74 far 0 66 0 - 8.1-8.6 QG2 VAL 25 - HD3 PRO 49 far 0 81 0 - 9.1-11.2 Violated in 15 structures by 0.45 A. Peak 5659 from cnoeabs.peaks (0.92, 4.43, 55.09 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.97: QG2 ILE 27 + HA MET 50 OK 94 98 100 96 3.8-5.4 5658/3.0=78, 4933/222=73 QD1 ILE 27 + HA MET 50 OK 48 60 100 79 4.4-5.6 ~5658=44, 4936/222=39...(4) Violated in 1 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (0.84, 4.43, 55.09 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.84: QG2 ILE 40 + HA MET 50 OK 61 63 100 98 4.9-5.1 5657/3.0=85...(9) QD1 ILE 51 + HA MET 50 OK 59 63 100 95 4.7-5.3 4.9/222=62, 3.2/5713=56...(6) QG1 VAL 30 - HA MET 50 far 0 100 0 - 7.8-8.5 QG2 VAL 30 - HA MET 50 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (1.47, 1.65, 30.35 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 41 + HB2 MET 50 OK 100 100 100 100 2.7-3.0 1.8/5662=61...(28) QB ALA 31 - HB2 MET 50 far 0 97 0 - 6.0-7.0 HB ILE 51 - HB2 MET 50 far 0 89 0 - 6.3-6.5 QG2 THR 67 - HB2 MET 50 far 0 78 0 - 7.9-9.3 HG2 LYS 44 - HB2 MET 50 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 5662 from cnoeabs.peaks (1.20, 1.65, 30.35 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 41 + HB2 MET 50 OK 100 100 100 100 2.3-3.2 1.8/5661=89, 5665/1.8=74...(28) HG13 ILE 16 - HB2 MET 50 far 0 85 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (0.82, 1.65, 30.35 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 40 + HB2 MET 50 OK 98 98 100 100 3.5-3.9 5657/813=77...(16) QG1 VAL 30 - HB2 MET 50 far 0 90 0 - 8.0-8.6 QG2 ILE 16 - HB2 MET 50 far 0 100 0 - 8.5-9.7 QG2 VAL 30 - HB2 MET 50 far 0 78 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (1.46, 2.03, 30.35 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.99: HB2 LYS 41 + HB3 MET 50 OK 98 98 100 100 4.1-4.5 5661/1.8=67, 1.8/5665=62...(27) HG13 ILE 51 + HB3 MET 50 OK 42 65 90 71 4.8-6.5 5.2/4206=32, ~5713=23...(7) HB ILE 51 - HB3 MET 50 far 0 100 0 - 6.0-6.3 QB ALA 31 - HB3 MET 50 far 0 100 0 - 6.9-7.8 QG2 THR 67 - HB3 MET 50 far 0 99 0 - 7.1-8.6 HG3 LYS 63 - HB2 GLU 23 far 0 33 0 - 7.1-10.1 HG2 LYS 63 - HB2 GLU 23 far 0 33 0 - 7.4-9.2 Violated in 11 structures by 0.04 A. Peak 5665 from cnoeabs.peaks (1.20, 2.03, 30.35 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 41 + HB3 MET 50 OK 100 100 100 100 3.8-4.7 5662/1.8=82, ~5661=68...(27) QG2 THR 59 - HB2 GLU 23 far 0 37 0 - 7.6-9.2 HG13 ILE 16 - HB3 MET 50 far 0 85 0 - 8.8-10.6 Violated in 5 structures by 0.04 A. Peak 5666 from cnoeabs.peaks (0.80, 2.03, 30.35 ppm; 4.53 A): 2 out of 4 assignments used, quality = 0.96: QG2 ILE 40 + HB3 MET 50 OK 93 93 100 100 4.7-5.2 5385/2458=67...(16) QG1 VAL 25 + HB2 GLU 23 OK 48 56 90 95 5.6-6.2 4863/3.0=63...(6) QG2 VAL 25 - HB2 GLU 23 far 0 49 0 - 7.9-8.1 QG2 ILE 16 - HB3 MET 50 far 0 63 0 - 8.8-10.0 Violated in 18 structures by 0.16 A. Peak 5667 from cnoeabs.peaks (0.81, 2.27, 32.38 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 40 + HG2 MET 50 OK 99 100 100 99 4.7-5.7 5385/815=72, 5663/2.9=54...(13) QD1 ILE 93 + HB3 LYS 86 OK 58 61 100 95 2.9-4.1 6658/993=53, 6841=47...(10) QG1 VAL 30 - HB3 LYS 86 far 0 45 0 - 8.8-9.5 QG1 VAL 30 - HG2 MET 50 far 0 57 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (1.46, 2.38, 32.38 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.98: HB2 LYS 41 + HG3 MET 50 OK 98 98 100 100 2.5-4.4 5661/2.9=64, 1.8/5669=58...(31) HG13 ILE 51 - HG3 MET 50 far 3 65 5 - 5.9-8.3 QB ALA 31 - HG3 MET 50 far 0 100 0 - 6.9-8.6 HB ILE 51 - HG3 MET 50 far 0 100 0 - 7.0-7.4 HG2 LYS 44 - HG3 MET 50 far 0 96 0 - 8.0-11.2 QG2 THR 67 - HG3 MET 50 far 0 99 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (1.17, 2.38, 32.38 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.73: HB3 LYS 41 + HG3 MET 50 OK 73 73 100 100 3.6-5.6 1.8/5668=95, 5673/3.3=70...(28) QG2 THR 15 - HG3 MET 50 far 9 92 10 - 6.8-7.9 HG13 ILE 27 - HG3 MET 50 far 0 97 0 - 8.5-10.9 Violated in 7 structures by 0.05 A. Peak 5670 from cnoeabs.peaks (0.84, 2.38, 32.38 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.76: QG2 ILE 40 + HG3 MET 50 OK 76 76 100 100 4.5-6.0 5657/2472=84...(14) QG1 VAL 30 - HG3 MET 50 far 0 100 0 - 9.5-10.3 Violated in 19 structures by 0.66 A. Peak 5671 from cnoeabs.peaks (1.49, 2.03, 16.76 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.97: HB2 LYS 41 + QE MET 50 OK 84 85 100 99 1.9-3.3 1.8/5673=57, 3.0/5672=56...(25) HG3 LYS 41 + QE MET 50 OK 82 83 100 99 3.3-4.8 1.8/5672=73, 3.0/5673=45...(20) HG2 LYS 44 - QE MET 50 far 9 90 10 - 4.9-11.2 QB ALA 31 - QE MET 50 far 0 71 0 - 6.7-8.3 HG2 LYS 45 - QE MET 50 far 0 65 0 - 6.8-10.0 HG LEU 53 - QE MET 50 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5672 from cnoeabs.peaks (1.42, 2.03, 16.76 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.79: HG2 LYS 41 + QE MET 50 OK 79 81 100 99 1.9-3.7 3.0/5673=45, 3.8/5694=44...(20) HG13 ILE 51 - QE MET 50 far 0 92 0 - 5.6-8.7 HG3 LYS 45 - QE MET 50 far 0 90 0 - 6.1-11.2 Violated in 2 structures by 0.01 A. Peak 5673 from cnoeabs.peaks (1.19, 2.03, 16.76 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.97: HB3 LYS 41 + QE MET 50 OK 97 97 100 100 2.4-3.8 3.0/5672=72...(27) QG2 THR 15 - QE MET 50 poor 18 60 30 - 4.6-7.5 HG13 ILE 27 - QE MET 50 far 0 71 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 5676 from cnoeabs.peaks (3.64, 1.65, 30.35 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.96: HB3 SER 69 + HB2 MET 50 OK 96 97 100 100 1.9-2.2 5678/1.8=74, 914/6179=44...(16) HD3 PRO 49 - HB2 MET 50 far 0 63 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (3.73, 1.65, 30.35 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: HB THR 42 - HB2 MET 50 far 0 100 0 - 6.3-6.7 Violated in 20 structures by 2.04 A. Peak 5678 from cnoeabs.peaks (3.64, 2.03, 30.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.99: HB3 SER 69 + HB3 MET 50 OK 99 99 100 100 2.5-3.2 5676/1.8=72, 6193=46...(15) Violated in 0 structures by 0.00 A. Peak 5679 from cnoeabs.peaks (3.74, 2.03, 30.35 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 64 - HB2 GLU 23 poor 20 59 60 56 5.4-6.3 4857/3.0=21, 4855/3.0=17...(5) HB THR 42 - HB3 MET 50 far 0 99 0 - 7.7-8.1 HA2 GLY 20 - HB2 GLU 23 far 0 60 0 - 9.2-11.6 HA2 GLY 60 - HB2 GLU 23 far 0 33 0 - 9.4-10.2 Violated in 20 structures by 1.25 A. Peak 5680 from cnoeabs.peaks (4.59, 1.65, 30.35 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 49 + HB2 MET 50 OK 100 100 100 100 4.5-4.7 214/813=98, 5681/1.8=81...(8) Violated in 0 structures by 0.00 A. Peak 5681 from cnoeabs.peaks (4.59, 2.03, 30.35 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 49 + HB3 MET 50 OK 100 100 100 100 5.7-5.8 214/2458=94, 5680/1.8=81...(11) Violated in 20 structures by 0.53 A. Peak 5682 from cnoeabs.peaks (3.64, 2.27, 32.38 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 69 + HG2 MET 50 OK 97 97 100 100 4.1-5.0 5688/1.8=83, 5676/2.9=82...(13) HD3 PRO 49 - HG2 MET 50 far 0 63 0 - 7.0-7.6 Violated in 1 structures by 0.02 A. Peak 5683 from cnoeabs.peaks (3.28, 2.27, 32.38 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 43 + HG2 MET 50 OK 99 99 100 100 4.8-5.5 1.8/5535=95, 5689/1.8=88...(9) Violated in 8 structures by 0.07 A. Peak 5684 from cnoeabs.peaks (2.55, 2.27, 32.38 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 43 + HG2 MET 50 OK 100 100 100 100 3.2-4.2 5535=99, 5534/1.8=90...(13) HB2 TRP 82 - HB3 LYS 86 far 0 77 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 5685 from cnoeabs.peaks (4.58, 2.27, 32.38 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 49 + HG2 MET 50 OK 100 100 100 100 3.8-4.9 214/815=83, 5686/1.8=62...(9) Violated in 1 structures by 0.02 A. Peak 5686 from cnoeabs.peaks (4.57, 2.38, 32.38 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.88: HA PRO 49 + HG3 MET 50 OK 88 89 100 100 3.6-5.5 214/2472=73, 5685/1.8=73...(9) Violated in 19 structures by 0.52 A. Peak 5688 from cnoeabs.peaks (3.64, 2.38, 32.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 69 + HG3 MET 50 OK 97 97 100 100 4.4-4.8 5676/2.9=78, 5678/2.9=78...(14) HD3 PRO 49 - HG3 MET 50 far 0 63 0 - 7.0-8.5 Violated in 18 structures by 0.15 A. Peak 5689 from cnoeabs.peaks (3.28, 2.38, 32.38 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 43 + HG3 MET 50 OK 99 99 100 100 4.6-5.7 1.8/5534=95, 782/5524=72...(11) Violated in 17 structures by 0.32 A. Peak 5690 from cnoeabs.peaks (4.53, 2.03, 16.76 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.66: HA ASN 43 + QE MET 50 OK 66 100 70 95 2.6-6.3 3.0/7193=39, 2.9/5526=31...(12) Violated in 6 structures by 0.69 A. Peak 5691 from cnoeabs.peaks (3.74, 2.03, 16.76 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.62: HB THR 42 + QE MET 50 OK 62 99 70 91 4.3-7.2 7084/5673=33...(10) Violated in 20 structures by 1.17 A. Peak 5693 from cnoeabs.peaks (3.65, 2.03, 16.76 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.83: HB3 SER 69 + QE MET 50 OK 83 83 100 100 1.9-4.5 5676/4.1=53, 5688/3.3=52...(17) HA2 GLY 47 - QE MET 50 far 0 71 0 - 6.7-11.0 HD3 PRO 49 - QE MET 50 far 0 85 0 - 7.6-9.0 Violated in 14 structures by 0.12 A. Peak 5694 from cnoeabs.peaks (3.06, 2.03, 16.76 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.90: HE2 LYS 41 + QE MET 50 OK 90 98 100 91 1.9-3.6 3.8/5672=45...(12) Violated in 2 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (8.67, 1.65, 30.35 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LYS 41 + HB2 MET 50 OK 100 100 100 100 3.9-4.4 768/5661=79, 5697/1.8=74...(13) Violated in 0 structures by 0.00 A. Peak 5697 from cnoeabs.peaks (8.68, 2.03, 30.35 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: H LYS 41 + HB3 MET 50 OK 100 100 100 100 5.5-6.1 5696/1.8=84, 769/5665=73...(12) H ALA 31 - HB3 MET 50 far 0 68 0 - 9.5-10.7 Violated in 20 structures by 0.76 A. Peak 5699 from cnoeabs.peaks (7.68, 1.65, 30.35 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: H SER 69 + HB2 MET 50 OK 99 99 100 100 3.4-4.1 6179=98, 6180/1.8=67...(9) H GLN 48 - HB2 MET 50 far 0 63 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 5701 from cnoeabs.peaks (8.78, 2.27, 32.38 ppm; 5.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 5703 from cnoeabs.peaks (8.79, 2.38, 32.38 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.96: H ASN 43 + HG3 MET 50 OK 96 96 100 100 3.7-4.9 5524=94, 5525/1.8=84...(10) Violated in 10 structures by 0.07 A. Peak 5704 from cnoeabs.peaks (7.96, 0.72, 16.24 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.92: H VAL 30 + QG2 ILE 51 OK 92 92 100 100 4.5-5.1 698/5732=81, 5037=77...(14) HD21 ASN 14 - QG2 ILE 51 far 0 65 0 - 8.6-13.4 HE21 GLN 19 - QG2 ILE 51 far 0 99 0 - 8.8-12.3 Violated in 3 structures by 0.01 A. Peak 5705 from cnoeabs.peaks (8.44, 0.72, 16.24 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: H THR 67 + QG2 ILE 51 OK 99 99 100 100 2.6-3.4 6103=90, 309/6027=87...(15) H THR 15 - QG2 ILE 51 far 0 83 0 - 9.4-9.9 H ASP 71 - QG2 ILE 51 far 0 92 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 5706 from cnoeabs.peaks (8.59, 0.72, 16.24 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H LEU 53 + QG2 ILE 51 OK 100 100 100 100 3.4-3.9 835/7095=79, 836/5751=78...(9) Violated in 0 structures by 0.00 A. Peak 5707 from cnoeabs.peaks (8.71, 0.72, 16.24 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: H ALA 31 + QG2 ILE 51 OK 100 100 100 100 4.1-4.6 5708/2524=92...(17) H LYS 41 - QG2 ILE 51 far 0 60 0 - 7.9-8.3 H GLN 19 - QG2 ILE 51 far 0 87 0 - 8.2-9.0 H ILE 40 - QG2 ILE 51 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (8.71, 0.87, 14.06 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.99: H ALA 31 + QD1 ILE 51 OK 99 100 100 99 2.1-2.9 3.0/5088=58, 703/5090=43...(21) H LYS 41 - QD1 ILE 51 far 0 60 0 - 5.9-6.4 H ILE 40 - QD1 ILE 51 far 0 100 0 - 6.8-7.2 H GLN 19 - QD1 ILE 51 far 0 87 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 5709 from cnoeabs.peaks (8.88, 0.87, 14.06 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H MET 50 + QD1 ILE 51 OK 100 100 100 100 3.8-4.7 3.8/5744=80, 221/824=69...(11) Violated in 0 structures by 0.00 A. Peak 5710 from cnoeabs.peaks (7.96, 0.87, 14.06 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: H VAL 30 + QD1 ILE 51 OK 97 97 100 100 3.6-4.4 104/5708=85, 5037/3.2=72...(15) H PHE 34 + QD1 ILE 51 OK 67 68 100 99 4.9-5.6 4677/5712=56...(13) Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (7.42, 0.87, 14.06 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 34 + QD1 ILE 51 OK 97 97 100 100 3.7-5.0 6152/5760=73...(11) Violated in 7 structures by 0.05 A. Peak 5713 from cnoeabs.peaks (4.42, 1.46, 42.12 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA MET 50 + HB ILE 51 OK 99 100 100 99 4.6-4.8 222/2493=94, ~5709=36...(9) Violated in 0 structures by 0.00 A. Peak 5715 from cnoeabs.peaks (4.93, 0.72, 16.24 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: HA ASN 52 + QG2 ILE 51 OK 100 100 100 100 3.4-3.7 2.9/231=85, 236/5706=60...(18) HA VAL 18 - QG2 ILE 51 far 0 76 0 - 7.5-8.3 HA VAL 95 - QG2 ILE 51 far 0 68 0 - 9.0-9.6 HA LYS 35 - QG2 ILE 51 far 0 81 0 - 9.3-9.9 HA ASN 24 - QG2 ILE 51 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (5.59, 0.72, 16.24 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 66 + QG2 ILE 51 OK 100 100 100 100 3.7-4.6 2.1/6027=100, 6020=99...(12) Violated in 0 structures by 0.00 A. Peak 5717 from cnoeabs.peaks (4.24, 0.72, 16.24 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 68 + QG2 ILE 51 OK 99 99 100 100 2.5-3.7 6118=98, 3.2/6123=80...(32) HA3 GLY 64 - QG2 ILE 51 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (3.75, 0.72, 16.24 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 30 + QG2 ILE 51 OK 100 100 100 100 5.1-5.7 3.0/5732=92...(20) HA2 GLY 64 - QG2 ILE 51 far 0 100 0 - 8.3-9.7 HB THR 42 - QG2 ILE 51 far 0 87 0 - 9.9-10.4 Violated in 20 structures by 0.15 A. Peak 5719 from cnoeabs.peaks (4.24, 1.02, 27.65 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 68 + HG12 ILE 51 OK 100 100 100 100 1.9-2.4 6116=100, 3.2/6134=74...(27) Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (4.24, 1.43, 27.65 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 68 + HG13 ILE 51 OK 100 100 100 100 2.0-3.8 6116/1.8=89, 5722/2.1=70...(29) HA3 GLY 85 + HD3 LYS 86 OK 32 71 60 75 5.4-6.7 3.6/997=60, 6643/3559=18...(5) HA ALA 79 - HD3 LYS 86 far 0 59 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 5722 from cnoeabs.peaks (4.23, 0.87, 14.06 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: HA VAL 68 + QD1 ILE 51 OK 96 96 100 100 3.4-3.8 6116/2.1=80, 3.2/5760=78...(27) HA3 GLY 64 - QD1 ILE 51 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (3.89, 0.87, 14.06 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 31 + QD1 ILE 51 OK 100 100 100 100 2.3-2.8 5088=100, 5426/7162=52...(20) HB3 SER 75 - QD1 ILE 51 far 0 99 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (3.98, 0.87, 14.06 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 28 + QD1 ILE 51 OK 99 100 100 100 3.8-4.3 1147/5708=84...(10) HB2 SER 29 - QD1 ILE 51 poor 20 78 25 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (3.51, 1.46, 42.12 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 27 + HB ILE 51 OK 100 100 100 100 2.8-4.3 4958/2.1=100...(17) Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (2.21, 1.46, 42.12 ppm; 5.21 A): 3 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + HB ILE 51 OK 95 95 100 100 6.0-6.3 ~5744=68, 5621/3.0=68...(26) HB VAL 30 + HB ILE 51 OK 92 92 100 100 4.1-5.3 5732/2.1=95, ~5051=78...(19) HB3 GLN 48 + HB ILE 51 OK 66 96 90 76 5.9-6.9 4984/4978=54...(5) Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (1.16, 1.46, 42.12 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 27 + HB ILE 51 OK 100 100 100 100 2.6-4.1 2.1/4978=89, 2.8/5764=59...(16) QG2 THR 15 - HB ILE 51 far 0 100 0 - 6.8-7.5 HB3 LEU 21 - HB ILE 51 far 0 99 0 - 9.5-10.5 HB2 LEU 21 - HB ILE 51 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5730 from cnoeabs.peaks (3.51, 0.72, 16.24 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 27 + QG2 ILE 51 OK 100 100 100 100 2.6-3.2 4958=79, 1581/4967=55...(20) HB2 ASN 14 - QG2 ILE 51 far 0 78 0 - 9.8-11.9 HB3 PHE 83 - QG2 ILE 51 far 0 57 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 5731 from cnoeabs.peaks (2.60, 0.72, 16.24 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 52 + QG2 ILE 51 OK 100 100 100 100 4.7-5.0 4.0/231=79, 3.0/5715=74...(10) HB2 ASN 52 + QG2 ILE 51 OK 100 100 100 100 4.1-4.4 4.0/231=79, 3.0/5715=74...(10) HB3 ASP 32 - QG2 ILE 51 far 0 65 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 5732 from cnoeabs.peaks (2.20, 0.72, 16.24 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB VAL 30 + QG2 ILE 51 OK 99 99 100 100 2.6-3.1 5043=92, 2.1/5051=64...(21) HB2 PRO 49 - QG2 ILE 51 far 0 78 0 - 6.5-6.8 HB3 GLN 48 - QG2 ILE 51 far 0 100 0 - 6.9-7.7 HG2 GLU 65 - QG2 ILE 51 far 0 99 0 - 8.3-9.4 HB2 PHE 88 - QG2 ILE 51 far 0 81 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5733 from cnoeabs.peaks (1.86, 0.72, 16.24 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 27 + QG2 ILE 51 OK 100 100 100 100 4.5-5.0 2.1/4967=95, 3.0/5730=87...(19) HB ILE 16 - QG2 ILE 51 far 0 100 0 - 7.8-8.9 HB2 LYS 63 - QG2 ILE 51 far 0 83 0 - 9.0-11.5 Violated in 8 structures by 0.02 A. Peak 5734 from cnoeabs.peaks (1.66, 0.72, 16.24 ppm; 4.16 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 27 + QG2 ILE 51 OK 100 100 100 100 4.1-4.4 3.2/4967=72...(17) HB VAL 18 + QG2 ILE 51 OK 32 81 65 61 5.2-5.9 6036/6027=33...(4) HB2 MET 50 - QG2 ILE 51 far 0 99 0 - 6.3-6.6 HB ILE 40 - QG2 ILE 51 far 0 73 0 - 7.4-8.0 QB ALA 79 - QG2 ILE 51 far 0 97 0 - 7.6-8.6 HG12 ILE 40 - QG2 ILE 51 far 0 87 0 - 7.9-8.6 HG3 GLN 19 - QG2 ILE 51 far 0 97 0 - 8.6-11.5 Violated in 6 structures by 0.02 A. Peak 5735 from cnoeabs.peaks (1.16, 0.72, 16.24 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 27 + QG2 ILE 51 OK 100 100 100 100 2.6-4.6 3.2/4967=63...(15) QG2 THR 15 + QG2 ILE 51 OK 66 99 80 84 4.8-5.4 6127/6123=48...(6) HB3 LEU 21 - QG2 ILE 51 far 0 97 0 - 6.3-7.1 HB2 LEU 21 - QG2 ILE 51 far 0 99 0 - 6.5-7.1 Violated in 4 structures by 0.08 A. Peak 5736 from cnoeabs.peaks (2.22, 1.02, 27.65 ppm; 5.22 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + HG12 ILE 51 OK 100 100 100 100 5.3-6.3 1.8/5762=95, ~5744=85...(22) HB VAL 30 + HG12 ILE 51 OK 73 73 100 100 3.9-4.9 5732/2504=67, ~5051=62...(13) HB3 GLN 48 - HG12 ILE 51 far 0 81 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 5737 from cnoeabs.peaks (2.21, 1.43, 27.65 ppm; 4.55 A): 3 out of 4 assignments used, quality = 0.99: HB2 PRO 49 + HG13 ILE 51 OK 89 99 90 100 4.4-6.5 ~5744=71, 5621/1.8=68...(27) HB VAL 30 + HG13 ILE 51 OK 82 83 100 99 3.5-5.8 5732/3.2=67, ~5051=47...(15) HG3 GLU 87 + HD3 LYS 86 OK 61 80 100 77 3.7-5.9 1005/408=58...(3) HB3 GLN 48 - HG13 ILE 51 far 0 89 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 5738 from cnoeabs.peaks (3.51, 0.87, 14.06 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 27 + QD1 ILE 51 OK 100 100 100 100 2.5-3.2 5730/2524=75...(19) HB2 ASN 14 - QD1 ILE 51 far 0 78 0 - 9.4-11.6 HB3 PHE 83 - QD1 ILE 51 far 0 57 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 5739 from cnoeabs.peaks (2.77, 0.87, 14.06 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 34 + QD1 ILE 51 OK 100 100 100 100 3.9-4.8 5202/7162=86...(13) HB2 ASP 32 + QD1 ILE 51 OK 86 92 100 94 5.9-6.5 5137/5708=63...(6) HB3 PHE 70 - QD1 ILE 51 far 0 98 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 5740 from cnoeabs.peaks (2.20, 0.87, 14.06 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 30 + QD1 ILE 51 OK 97 99 100 98 1.9-2.8 5732/2524=49...(21) HB2 PRO 49 + QD1 ILE 51 OK 78 78 100 99 3.6-4.1 1.8/5744=66, 2.3/5743=43...(24) HB3 GLN 48 - QD1 ILE 51 far 0 100 0 - 5.4-5.9 HB2 PHE 88 - QD1 ILE 51 far 0 81 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 5742 from cnoeabs.peaks (1.99, 0.87, 14.06 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.96: HG2 PRO 49 + QD1 ILE 51 OK 96 96 100 100 2.2-2.6 2.3/5744=83, 1.8/5743=76...(27) HB3 GLU 28 - QD1 ILE 51 far 0 95 0 - 5.8-6.3 HB VAL 25 - QD1 ILE 51 far 0 100 0 - 8.0-9.2 HB2 GLU 65 - QD1 ILE 51 far 0 93 0 - 9.5-10.8 HB3 GLN 36 - QD1 ILE 51 far 0 73 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5743 from cnoeabs.peaks (1.91, 0.87, 14.06 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.65: HG3 PRO 49 + QD1 ILE 51 OK 65 65 100 100 3.0-3.2 2.3/5744=82, 1.8/5742=75...(24) Violated in 0 structures by 0.00 A. Peak 5744 from cnoeabs.peaks (1.57, 0.87, 14.06 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.98: HB3 PRO 49 + QD1 ILE 51 OK 98 99 100 99 2.4-2.9 2.3/5743=47, 2.3/5742=47...(24) Violated in 0 structures by 0.00 A. Peak 5746 from cnoeabs.peaks (1.67, 0.87, 14.06 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.99: HG12 ILE 27 + QD1 ILE 51 OK 93 93 100 99 4.9-5.3 3.8/5738=50...(16) HB ILE 40 + QD1 ILE 51 OK 81 97 100 83 4.7-5.2 2041/7162=70...(5) HB2 MET 50 - QD1 ILE 51 far 8 78 10 - 5.3-5.9 QB ALA 79 - QD1 ILE 51 far 0 100 0 - 6.8-7.5 HD3 LYS 35 - QD1 ILE 51 far 0 95 0 - 7.3-7.8 Violated in 20 structures by 0.37 A. Peak 5748 from cnoeabs.peaks (0.93, 1.46, 42.12 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 27 + HB ILE 51 OK 100 100 100 100 1.8-1.9 4967/2.1=64, 2.8/4978=47...(29) QD1 ILE 27 + HB ILE 51 OK 82 83 100 99 1.9-3.4 4978=61, 2.1/5728=35...(22) Violated in 0 structures by 0.00 A. Peak 5749 from cnoeabs.peaks (0.30, 1.46, 42.12 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + HB ILE 51 OK 100 100 100 100 3.9-4.9 6123/2.1=100...(32) QD1 LEU 21 + HB ILE 51 OK 38 92 55 74 6.3-7.0 5753/2.1=47, 4782/4.4=19...(7) Violated in 0 structures by 0.00 A. Peak 5750 from cnoeabs.peaks (0.01, 1.46, 42.12 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HB ILE 51 OK 100 100 100 100 4.4-5.7 6134/3.0=94, 5754/2.1=94...(32) Violated in 7 structures by 0.11 A. Peak 5751 from cnoeabs.peaks (0.61, 0.72, 16.24 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 53 + QG2 ILE 51 OK 99 99 100 99 2.1-3.0 6028/6027=51...(18) Violated in 0 structures by 0.00 A. Peak 5752 from cnoeabs.peaks (0.93, 0.72, 16.24 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 27 + QG2 ILE 51 OK 99 100 100 99 2.1-3.1 4967=72, 1581/5730=34...(27) QD1 ILE 27 + QG2 ILE 51 OK 81 83 100 98 1.9-3.8 2.8/4967=42, 4978/2.1=37...(20) Violated in 5 structures by 0.01 A. Peak 5753 from cnoeabs.peaks (0.29, 0.72, 16.24 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + QG2 ILE 51 OK 100 100 100 100 2.0-3.0 6123=97, 5760/2524=51...(41) QD1 LEU 21 + QG2 ILE 51 OK 90 97 100 93 3.8-4.4 4821/6027=50...(15) Violated in 0 structures by 0.00 A. Peak 5754 from cnoeabs.peaks (0.01, 0.72, 16.24 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QG2 ILE 51 OK 100 100 100 100 3.3-4.5 2.1/6123=93...(31) Violated in 5 structures by 0.03 A. Peak 5755 from cnoeabs.peaks (0.29, 1.02, 27.65 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + HG12 ILE 51 OK 100 100 100 100 1.9-3.4 5760/2.1=83, 2.1/6134=82...(25) QD1 LEU 21 - HG12 ILE 51 far 0 97 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 5756 from cnoeabs.peaks (0.01, 1.02, 27.65 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + HG12 ILE 51 OK 100 100 100 100 1.9-3.2 6134=100, 5761/2.1=79...(27) Violated in 0 structures by 0.00 A. Peak 5757 from cnoeabs.peaks (0.29, 1.43, 27.65 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + HG13 ILE 51 OK 100 100 100 100 2.0-4.3 5760/2.1=85, 5755/1.8=78...(28) QD1 LEU 21 - HG13 ILE 51 far 10 97 10 - 5.4-8.1 Violated in 4 structures by 0.04 A. Peak 5758 from cnoeabs.peaks (0.00, 1.43, 27.65 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + HG13 ILE 51 OK 99 99 100 100 2.5-4.0 6134/1.8=90, 5761/2.1=85...(29) Violated in 0 structures by 0.00 A. Peak 5759 from cnoeabs.peaks (0.60, 0.87, 14.06 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 53 + QD1 ILE 51 OK 97 99 100 98 3.9-4.7 5751/2524=74...(10) Violated in 12 structures by 0.11 A. Peak 5760 from cnoeabs.peaks (0.30, 0.87, 14.06 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + QD1 ILE 51 OK 100 100 100 100 2.3-3.0 2.1/5761=65...(34) QD1 LEU 21 - QD1 ILE 51 far 14 92 15 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 5761 from cnoeabs.peaks (0.01, 0.87, 14.06 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QD1 ILE 51 OK 100 100 100 100 2.1-3.1 2.1/5760=68, 6134/2.1=66...(34) Violated in 0 structures by 0.00 A. Peak 5762 from cnoeabs.peaks (1.55, 1.02, 27.65 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.96: HB3 PRO 49 + HG12 ILE 51 OK 96 96 100 100 3.6-4.7 5744/2.1=65, ~5743=50...(22) Violated in 4 structures by 0.03 A. Peak 5764 from cnoeabs.peaks (1.88, 1.46, 42.12 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.95: HB ILE 27 + HB ILE 51 OK 95 95 100 100 4.2-4.6 3.2/4978=80, 2.8/5728=72...(19) Violated in 0 structures by 0.00 A. Peak 5769 from cnoeabs.peaks (1.71, 4.93, 51.21 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.94: HB2 LEU 53 + HA ASN 52 OK 94 96 100 99 4.4-4.6 833/236=75, 5795=50...(9) Violated in 20 structures by 0.64 A. Peak 5771 from cnoeabs.peaks (1.45, 2.59, 40.23 ppm; 4.08 A): 2 out of 12 assignments used, quality = 1.00: QG2 THR 67 + HB2 ASN 52 OK 97 100 100 97 2.1-4.2 6090=50, 6090/1.8=38...(12) QG2 THR 67 + HB3 ASN 52 OK 96 100 100 96 3.5-5.3 6090=49, 6090/1.8=39...(12) HB ILE 51 - HB2 ASN 52 far 0 99 0 - 6.0-6.7 HG13 ILE 51 - HB2 ASN 52 far 0 89 0 - 6.6-7.7 HB ILE 51 - HB3 ASN 52 far 0 99 0 - 6.7-7.1 HG13 ILE 51 - HB3 ASN 52 far 0 88 0 - 7.7-8.3 QB ALA 31 - HB2 ASN 52 far 0 95 0 - 9.0-9.8 HG3 LYS 63 - HB2 ASN 52 far 0 89 0 - 9.5-13.0 HG3 LYS 63 - HB3 ASN 52 far 0 88 0 - 9.6-12.4 QB ALA 31 - HB3 ASN 52 far 0 94 0 - 9.9-10.3 HG2 LYS 63 - HB3 ASN 52 far 0 88 0 - 9.9-13.0 HG2 LYS 63 - HB2 ASN 52 far 0 89 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 5772 from cnoeabs.peaks (0.96, 2.59, 40.23 ppm; 4.45 A): 4 out of 7 assignments used, quality = 1.00: QB ALA 66 + HB2 ASN 52 OK 99 100 100 99 4.4-4.8 309/7094=42, 5768/4.0=38...(14) QB ALA 66 + HB3 ASN 52 OK 98 100 100 99 4.7-5.6 309/6084=39, 5768/4.0=38...(14) QD1 ILE 27 + HB3 ASN 52 OK 29 98 35 85 5.0-6.6 4954/3.0=58, 4935/4.3=45...(5) QD1 ILE 27 + HB2 ASN 52 OK 25 98 30 85 5.2-6.9 4954/3.0=58, 4935/4.3=45...(5) QG2 ILE 27 - HB2 ASN 52 far 0 60 0 - 6.6-7.2 QG2 ILE 27 - HB3 ASN 52 far 0 59 0 - 7.0-7.4 QG1 VAL 95 - HB2 ASN 52 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 5773 from cnoeabs.peaks (0.73, 2.59, 40.23 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 51 + HB2 ASN 52 OK 95 96 100 99 4.1-4.4 231/4.0=68, 5715/3.0=63...(10) QG2 ILE 51 + HB3 ASN 52 OK 94 95 100 99 4.7-5.0 231/4.0=68, 5715/3.0=63...(10) QD1 ILE 40 - HB2 ASN 52 far 0 85 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5776 from cnoeabs.peaks (5.58, 2.59, 40.23 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 66 + HB2 ASN 52 OK 97 97 100 99 4.1-5.0 5775/4.0=48, 308/7094=45...(13) HA ALA 66 + HB3 ASN 52 OK 96 97 100 99 4.5-5.5 5775/4.0=48, 6024=41...(13) Violated in 0 structures by 0.00 A. Peak 5777 from cnoeabs.peaks (6.85, 2.60, 40.23 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: QE TYR 54 + HB3 ASN 52 OK 95 100 100 95 3.2-4.8 4700=48, 4700/1.8=42...(10) QE TYR 54 + HB2 ASN 52 OK 95 100 100 95 3.2-4.1 4700=49, 4700/1.8=41...(10) QE PHE 34 - HB2 ASN 52 far 0 59 0 - 9.0-11.0 QE PHE 34 - HB3 ASN 52 far 0 60 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5778 from cnoeabs.peaks (7.16, 2.60, 40.23 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 54 + HB3 ASN 52 OK 96 97 100 99 3.3-5.1 2.2/4700=46, 4701=42...(10) QD TYR 54 + HB2 ASN 52 OK 96 97 100 99 3.7-4.7 2.2/4700=47, 4701=44...(10) H GLU 65 - HB2 ASN 52 far 0 86 0 - 8.8-10.0 H GLU 65 - HB3 ASN 52 far 0 87 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5779 from cnoeabs.peaks (7.68, 2.60, 40.23 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H SER 69 - HB2 ASN 52 far 5 100 5 - 6.6-7.9 H SER 69 - HB3 ASN 52 far 0 100 0 - 8.2-9.1 Violated in 20 structures by 1.72 A. Peak 5780 from cnoeabs.peaks (8.44, 0.61, 23.44 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: H THR 67 + QD2 LEU 53 OK 90 90 100 100 4.1-4.6 3.5/6028=84, 6104=76...(16) H LEU 21 - QD2 LEU 53 far 11 71 15 - 5.8-6.7 Violated in 1 structures by 0.00 A. Peak 5781 from cnoeabs.peaks (8.36, 0.61, 23.44 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.99: H ASN 52 + QD2 LEU 53 OK 97 97 100 100 4.1-4.7 5765=96, 231/5751=91...(16) H GLY 64 + QD2 LEU 53 OK 56 71 100 79 5.1-6.0 4881/4910=26...(9) H LYS 94 - QD2 LEU 53 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 5782 from cnoeabs.peaks (7.97, 0.61, 23.44 ppm; 4.82 A): 3 out of 5 assignments used, quality = 1.00: H VAL 30 + QD2 LEU 53 OK 100 100 100 100 4.5-5.1 5038=97, 1143/5803=70...(15) H GLY 22 + QD2 LEU 53 OK 52 63 95 87 5.5-6.4 62/4824=33, 61/5824=30...(11) H LYS 63 + QD2 LEU 53 OK 42 63 100 67 5.5-6.3 287/5962=35, 4.7/5781=17...(8) HE21 GLN 19 - QD2 LEU 53 far 0 85 0 - 7.1-10.2 H PHE 34 - QD2 LEU 53 far 0 87 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5784 from cnoeabs.peaks (7.30, 0.61, 23.44 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H THR 26 + QD2 LEU 53 OK 100 100 100 100 3.8-4.5 4088/4910=87...(13) Violated in 0 structures by 0.00 A. Peak 5785 from cnoeabs.peaks (7.17, 0.61, 23.44 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 54 + QD2 LEU 53 OK 100 100 100 100 4.7-5.1 4706/6028=77...(12) H GLU 65 + QD2 LEU 53 OK 68 76 100 89 4.8-5.4 4.6/5792=31...(11) Violated in 0 structures by 0.00 A. Peak 5786 from cnoeabs.peaks (6.86, 0.61, 23.44 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.99: H VAL 25 + QD2 LEU 53 OK 94 95 100 100 4.7-5.2 3.9/4910=85...(8) QE TYR 54 + QD2 LEU 53 OK 84 99 85 99 6.2-6.8 4708/6028=76...(7) QE PHE 34 + QD2 LEU 53 OK 22 73 40 76 5.9-7.4 4692/5824=33...(7) Violated in 0 structures by 0.00 A. Peak 5787 from cnoeabs.peaks (7.30, 0.77, 25.50 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: H THR 26 + QD1 LEU 53 OK 100 100 100 100 3.6-4.5 678/5811=81, 5784/2.1=78...(13) Violated in 0 structures by 0.00 A. Peak 5788 from cnoeabs.peaks (6.84, 0.77, 25.50 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: H VAL 25 + QD1 LEU 53 OK 100 100 100 100 4.0-5.1 5963/7099=86...(7) QE TYR 54 - QD1 LEU 53 far 0 97 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 5791 from cnoeabs.peaks (9.07, 0.77, 25.50 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H ILE 27 + QD1 LEU 53 OK 100 100 100 100 2.1-2.7 4955=96, 3.0/5810=61...(14) Violated in 0 structures by 0.00 A. Peak 5792 from cnoeabs.peaks (8.94, 0.61, 23.44 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.95: H ALA 66 + QD2 LEU 53 OK 90 90 100 100 4.7-5.0 2.9/6028=97, 3.0/6021=86...(16) H VAL 18 + QD2 LEU 53 OK 52 100 65 80 6.4-6.9 4708/6028=43...(7) H ASP 56 - QD2 LEU 53 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 5793 from cnoeabs.peaks (9.07, 0.61, 23.44 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: H ILE 27 + QD2 LEU 53 OK 100 100 100 100 3.4-4.2 4955/2.1=99, 3.0/5803=86...(10) Violated in 0 structures by 0.00 A. Peak 5795 from cnoeabs.peaks (4.93, 1.72, 42.05 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 52 + HB2 LEU 53 OK 100 100 100 100 4.4-4.6 236/833=96, 5769=94...(8) HA ASN 24 - HB2 LEU 53 far 0 90 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 5796 from cnoeabs.peaks (4.93, 1.39, 42.05 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 52 + HB3 LEU 53 OK 100 100 100 100 5.7-5.7 5769/1.8=99, 236/834=97...(8) HA ASN 24 - HB3 LEU 53 far 0 97 0 - 7.5-8.4 Violated in 20 structures by 0.50 A. Peak 5798 from cnoeabs.peaks (4.93, 1.50, 26.43 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.98: HA ASN 52 + HG LEU 53 OK 98 98 100 100 4.0-4.4 236/835=94, 5769/3.0=81...(9) HA ASN 24 - HG LEU 53 far 0 83 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 5799 from cnoeabs.peaks (4.93, 0.61, 23.44 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HA ASN 52 + QD2 LEU 53 OK 100 100 100 100 4.4-4.9 236/836=84, 5769/3.1=78...(10) HA ASN 24 - QD2 LEU 53 far 0 97 0 - 6.6-7.2 HA VAL 18 - QD2 LEU 53 far 0 76 0 - 7.9-8.3 HA VAL 95 - QD2 LEU 53 far 0 68 0 - 9.5-10.2 Violated in 6 structures by 0.03 A. Peak 5800 from cnoeabs.peaks (5.58, 0.61, 23.44 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 66 + QD2 LEU 53 OK 100 100 100 100 3.5-3.9 6021=98, 2.1/6028=93...(19) Violated in 0 structures by 0.00 A. Peak 5801 from cnoeabs.peaks (4.94, 0.77, 25.50 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 52 + QD1 LEU 53 OK 98 98 100 100 5.1-5.5 236/837=90, 5769/3.1=81...(9) HA ASN 24 + QD1 LEU 53 OK 93 100 100 93 5.4-6.2 5959/7099=73, 73/5788=55 Violated in 12 structures by 0.03 A. Peak 5802 from cnoeabs.peaks (5.45, 0.77, 25.50 ppm; 5.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 5803 from cnoeabs.peaks (3.52, 0.61, 23.44 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 27 + QD2 LEU 53 OK 100 100 100 100 3.0-3.5 4959=93, 5810/2.1=70...(22) Violated in 0 structures by 0.00 A. Peak 5804 from cnoeabs.peaks (2.19, 0.61, 23.44 ppm; 4.84 A): 1 out of 5 assignments used, quality = 1.00: HB VAL 30 + QD2 LEU 53 OK 100 100 100 100 3.8-4.3 5732/5751=85...(15) HG2 GLU 65 - QD2 LEU 53 far 10 100 10 - 6.2-7.7 HB2 PHE 88 - QD2 LEU 53 far 0 90 0 - 8.3-9.2 HB3 GLN 48 - QD2 LEU 53 far 0 100 0 - 8.4-9.8 HB2 PRO 49 - QD2 LEU 53 far 0 65 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 5805 from cnoeabs.peaks (2.00, 0.61, 23.44 ppm; 4.72 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 25 + QD2 LEU 53 OK 99 99 100 100 4.3-4.8 2.1/4910=99, 4907=83...(17) HB2 GLU 65 + QD2 LEU 53 OK 27 73 50 73 5.7-6.9 4.4/5792=29, 1.8/5806=26...(7) HG2 PRO 49 - QD2 LEU 53 far 0 100 0 - 6.8-7.8 HG2 GLN 19 - QD2 LEU 53 far 0 68 0 - 7.5-10.6 HB2 GLU 23 - QD2 LEU 53 far 0 100 0 - 8.0-8.7 HB3 GLU 28 - QD2 LEU 53 far 0 76 0 - 8.2-8.7 HB3 MET 50 - QD2 LEU 53 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 5806 from cnoeabs.peaks (1.85, 0.61, 23.44 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.92: HB ILE 27 + QD2 LEU 53 OK 85 85 100 100 5.0-5.6 3.0/5803=83, 3.2/4980=74...(23) HB3 GLU 65 + QD2 LEU 53 OK 47 76 85 73 5.7-6.6 4.4/5792=32...(7) HB2 LYS 61 - QD2 LEU 53 far 0 98 0 - 9.5-10.8 HB ILE 16 - QD2 LEU 53 far 0 97 0 - 9.8-10.8 Violated in 11 structures by 0.05 A. Peak 5807 from cnoeabs.peaks (1.86, 0.77, 25.50 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 27 + QD1 LEU 53 OK 100 100 100 100 4.0-4.7 2.8/5812=73, 681/4955=73...(24) HB2 LEU 62 + QD1 LEU 53 OK 59 65 90 100 5.4-5.9 3.1/7099=76, 3.1/7100=53...(15) HB2 LYS 63 - QD1 LEU 53 far 0 90 0 - 7.5-9.6 HB2 LYS 61 - QD1 LEU 53 far 0 65 0 - 8.7-10.1 Violated in 3 structures by 0.01 A. Peak 5808 from cnoeabs.peaks (1.99, 0.77, 25.50 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.99: HB VAL 25 + QD1 LEU 53 OK 99 99 100 100 4.5-5.6 ~4910=69, 4907/2.1=66...(14) HG2 PRO 49 - QD1 LEU 53 far 0 90 0 - 7.0-7.8 HB2 GLU 23 - QD1 LEU 53 far 0 87 0 - 7.4-8.2 HB2 GLU 65 - QD1 LEU 53 far 0 97 0 - 7.7-8.9 HB3 GLU 28 - QD1 LEU 53 far 0 98 0 - 7.7-8.3 HG2 GLN 19 - QD1 LEU 53 far 0 96 0 - 9.6-12.6 Violated in 19 structures by 0.49 A. Peak 5809 from cnoeabs.peaks (2.19, 0.77, 25.50 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 30 + QD1 LEU 53 OK 100 100 100 100 5.2-5.7 5804/2.1=86...(9) HB3 GLN 48 - QD1 LEU 53 far 0 99 0 - 7.6-9.0 HG2 GLU 65 - QD1 LEU 53 far 0 100 0 - 7.6-9.6 HB2 PHE 88 - QD1 LEU 53 far 0 96 0 - 9.7-10.8 Violated in 19 structures by 0.22 A. Peak 5810 from cnoeabs.peaks (3.51, 0.77, 25.50 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 27 + QD1 LEU 53 OK 99 100 100 100 3.3-3.8 4959/2.1=64, 3.0/4955=60...(19) Violated in 1 structures by 0.00 A. Peak 5811 from cnoeabs.peaks (1.27, 0.77, 25.50 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 26 + QD1 LEU 53 OK 94 100 100 94 3.0-3.7 86/4955=61, 678/5787=41...(8) QB ALA 98 - QD1 LEU 53 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 5812 from cnoeabs.peaks (1.16, 0.77, 25.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 27 + QD1 LEU 53 OK 100 100 100 100 2.5-3.6 4975=86, 1.8/4974=64...(22) HB2 LEU 21 - QD1 LEU 53 far 5 100 5 - 5.2-6.6 HB3 LEU 21 - QD1 LEU 53 far 0 99 0 - 5.4-6.5 QG2 THR 15 - QD1 LEU 53 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 5813 from cnoeabs.peaks (1.16, 0.61, 23.44 ppm; 4.43 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 27 + QD2 LEU 53 OK 100 100 100 100 3.0-4.9 4975/2.1=91, 4976=77...(22) HB2 LEU 21 + QD2 LEU 53 OK 97 100 100 97 3.9-4.8 3.1/4824=71, 3.1/5824=58...(9) HB3 LEU 21 + QD2 LEU 53 OK 97 99 100 97 4.0-5.0 3.1/4824=71, 3.1/5824=58...(9) QG2 THR 15 - QD2 LEU 53 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 5814 from cnoeabs.peaks (0.94, 1.50, 26.43 ppm; 3.82 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 27 + HG LEU 53 OK 99 100 100 100 1.9-3.9 4980/2.1=59, ~4975=45...(20) QG2 ILE 27 + HG LEU 53 OK 92 92 100 100 4.1-4.6 4968/2.1=54...(22) QB ALA 66 + HG LEU 53 OK 87 89 100 98 3.3-3.8 6028/2.1=78...(9) Violated in 0 structures by 0.00 A. Peak 5817 from cnoeabs.peaks (0.84, 1.72, 42.05 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 53 OK 100 100 100 100 2.9-3.2 5956/1.8=80, 5955=65...(15) QG2 VAL 25 - HB2 LEU 53 far 0 78 0 - 5.8-7.0 QG2 VAL 30 - HB2 LEU 53 far 0 99 0 - 5.8-6.4 QG1 VAL 30 - HB2 LEU 53 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 5818 from cnoeabs.peaks (0.99, 1.72, 42.05 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HB2 LEU 53 OK 97 97 100 100 3.8-4.5 2.1/5817=84, 5958/1.8=72...(15) QB ALA 66 + HB2 LEU 53 OK 62 63 100 98 4.2-4.5 6028/3.1=44, ~7150=39...(13) HG12 ILE 51 - HB2 LEU 53 far 0 60 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 5819 from cnoeabs.peaks (0.84, 1.39, 42.05 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HB3 LEU 53 OK 99 99 100 100 1.9-2.4 5956=99, 5817/1.8=68...(15) QG2 VAL 25 - HB3 LEU 53 far 3 65 5 - 4.8-6.2 QG2 VAL 30 - HB3 LEU 53 far 0 100 0 - 5.3-5.9 QG1 VAL 30 - HB3 LEU 53 far 0 100 0 - 6.8-7.5 QD1 ILE 51 - HB3 LEU 53 far 0 65 0 - 7.3-7.8 QG1 VAL 18 - HB3 LEU 53 far 0 71 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 5820 from cnoeabs.peaks (0.99, 1.39, 42.05 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HB3 LEU 53 OK 97 97 100 100 2.8-3.4 2.1/5956=88, 5958=85...(16) QB ALA 66 + HB3 LEU 53 OK 62 63 100 98 3.5-4.0 6028/3.1=43, ~7150=38...(14) HG12 ILE 51 - HB3 LEU 53 far 0 60 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 5821 from cnoeabs.peaks (0.84, 0.61, 23.44 ppm; 2.66 A): 5 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 53 OK 94 99 100 95 3.2-3.8 7100/2.1=41, 5956/3.1=33...(18) QG2 VAL 30 + QD2 LEU 53 OK 92 100 100 92 2.2-2.8 5052=35, 5051/5751=28...(15) QG1 VAL 30 + QD2 LEU 53 OK 79 100 100 79 3.5-4.1 2.1/5052=28, 2.1/5804=17...(14) QG2 VAL 25 + QD2 LEU 53 OK 57 65 100 88 2.2-3.3 2.1/4910=45, 5112=16...(19) QD1 ILE 51 + QD2 LEU 53 OK 27 65 60 69 3.9-4.7 3.2/5751=33, 5759=16...(10) QG1 VAL 18 - QD2 LEU 53 far 0 71 0 - 5.6-6.3 QG2 ILE 40 - QD2 LEU 53 far 0 60 0 - 7.5-8.0 QG2 ILE 16 - QD2 LEU 53 far 0 92 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 5822 from cnoeabs.peaks (0.96, 0.61, 23.44 ppm; 2.79 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 66 + QD2 LEU 53 OK 100 100 100 100 1.7-2.0 6028=98, 6027/5751=38...(23) QD1 ILE 27 + QD2 LEU 53 OK 33 99 35 97 2.4-4.8 4980=27, 1602/5803=23...(25) QG2 ILE 27 + QD2 LEU 53 OK 27 63 45 94 4.1-4.7 3.2/5803=27, 2.8/4980=25...(23) QG1 VAL 95 - QD2 LEU 53 far 0 73 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 5823 from cnoeabs.peaks (0.27, 0.61, 23.44 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + QD2 LEU 53 OK 99 99 100 100 2.3-3.1 4824=90, 4821/6028=68...(25) QG2 VAL 68 + QD2 LEU 53 OK 72 78 100 92 4.3-5.1 6123/5751=47...(14) QD1 ILE 16 - QD2 LEU 53 far 0 89 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 5824 from cnoeabs.peaks (-0.19, 0.61, 23.44 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 21 + QD2 LEU 53 OK 99 99 100 100 4.1-5.2 2.1/4824=90...(16) Violated in 10 structures by 0.11 A. Peak 5825 from cnoeabs.peaks (0.84, 0.77, 25.50 ppm; 2.65 A): 3 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 53 OK 95 99 100 96 2.7-3.0 7100=53, 2.1/7099=41...(15) QG2 VAL 30 + QD1 LEU 53 OK 69 100 90 76 3.5-4.2 5052/2.1=28...(11) QG2 VAL 25 + QD1 LEU 53 OK 50 65 95 81 2.8-4.2 ~4910=21, 2.1/5808=19...(16) QD1 ILE 51 - QD1 LEU 53 far 0 65 0 - 5.1-5.7 QG1 VAL 30 - QD1 LEU 53 far 0 100 0 - 5.3-6.0 QG1 VAL 18 - QD1 LEU 53 far 0 71 0 - 7.4-8.2 QG2 ILE 40 - QD1 LEU 53 far 0 60 0 - 8.6-9.0 Violated in 10 structures by 0.02 A. Peak 5826 from cnoeabs.peaks (0.98, 0.77, 25.50 ppm; 3.11 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + QD1 LEU 53 OK 90 90 100 99 2.1-2.8 7099=73, 2.1/7100=44...(19) QB ALA 66 + QD1 LEU 53 OK 69 76 100 92 3.9-4.1 6028/2.1=51, ~6021=26...(15) Violated in 0 structures by 0.00 A. Peak 5827 from cnoeabs.peaks (0.28, 0.77, 25.50 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 21 + QD1 LEU 53 OK 99 100 100 99 4.1-5.0 4824/2.1=92, ~5824=52...(8) QG2 VAL 68 - QD1 LEU 53 far 0 89 0 - 6.2-7.0 QD1 ILE 16 - QD1 LEU 53 far 0 78 0 - 8.8-10.6 Violated in 10 structures by 0.07 A. Peak 5829 from cnoeabs.peaks (2.59, 6.85, 117.91 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.97: HB2 ASN 52 + QE TYR 54 OK 83 86 100 96 3.2-4.1 5777=49, 1.8/5777=41...(10) HB3 ASN 52 + QE TYR 54 OK 81 84 100 96 3.2-4.8 5777=49, 1.8/5777=41...(10) Violated in 0 structures by 0.00 A. Peak 5830 from cnoeabs.peaks (1.45, 6.85, 117.91 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.86: QG2 THR 67 + QE TYR 54 OK 86 86 100 100 1.9-2.8 6068=99, 6069/2.2=53...(14) HG3 LYS 63 - QE TYR 54 far 0 79 0 - 5.6-8.5 HG2 LYS 63 - QE TYR 54 far 0 79 0 - 6.9-8.2 HG13 ILE 51 - QE TYR 54 far 0 79 0 - 8.5-10.4 HB ILE 51 - QE TYR 54 far 0 82 0 - 8.7-9.4 HG3 LYS 94 - QE TYR 54 far 0 87 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 5831 from cnoeabs.peaks (0.95, 6.85, 117.91 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 66 + QE TYR 54 OK 85 85 100 100 4.6-5.3 2.1/6043=96, 309/6061=88...(18) QD1 ILE 27 - QE TYR 54 far 0 87 0 - 7.4-9.2 QG1 VAL 95 - QE TYR 54 far 0 49 0 - 8.1-9.3 QG2 ILE 27 - QE TYR 54 far 0 59 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 5832 from cnoeabs.peaks (2.60, 7.18, 132.31 ppm; 5.60 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 52 + QD TYR 54 OK 95 96 100 100 3.3-5.1 5777/2.2=50, 5778=47...(10) HB2 ASN 52 + QD TYR 54 OK 95 95 100 100 3.7-4.7 5777/2.2=50, 5778=46...(10) Violated in 0 structures by 0.00 A. Peak 5833 from cnoeabs.peaks (1.97, 7.18, 132.31 ppm; 5.79 A): 2 out of 3 assignments used, quality = 0.95: HB2 GLU 65 + QD TYR 54 OK 92 92 100 100 2.7-5.0 1.8/4704=95, 5841/2.5=89...(14) HG2 GLN 19 + QD TYR 54 OK 32 94 60 58 5.2-8.9 2996/4704=27...(7) HB VAL 25 - QD TYR 54 far 0 64 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 5834 from cnoeabs.peaks (1.82, 7.18, 132.31 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.96: HB3 GLU 65 + QD TYR 54 OK 96 96 100 100 2.8-4.0 1.8/4703=94, 5836/2.5=86...(15) HG LEU 62 - QD TYR 54 far 0 88 0 - 8.1-8.8 HB2 LYS 94 - QD TYR 54 far 0 96 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 5835 from cnoeabs.peaks (1.46, 7.18, 132.31 ppm; 5.48 A): 3 out of 6 assignments used, quality = 0.99: QG2 THR 67 + QD TYR 54 OK 93 93 100 100 3.2-4.1 6068/2.2=98, 6069=98...(13) HG3 LYS 63 + QD TYR 54 OK 59 59 100 100 3.7-6.4 3.0/4866=80, 3.0/4867=79...(25) HG2 LYS 63 + QD TYR 54 OK 59 59 100 100 4.9-6.2 3.0/4866=80, 3.0/4867=79...(25) HG13 ILE 51 - QD TYR 54 far 0 59 0 - 8.3-10.2 HB ILE 51 - QD TYR 54 far 0 95 0 - 8.4-8.8 HG3 LYS 94 - QD TYR 54 far 0 77 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 5836 from cnoeabs.peaks (1.83, 3.16, 38.98 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.98: HB3 GLU 65 + HB3 TYR 54 OK 98 99 100 100 2.0-4.1 4704/2.5=76, 5842/1.8=67...(13) HG LEU 62 - HB3 TYR 54 far 0 81 0 - 7.1-8.0 HB2 LYS 61 - HB3 TYR 54 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 5837 from cnoeabs.peaks (1.68, 3.16, 38.98 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.90: HD3 LYS 63 + HB3 TYR 54 OK 90 100 90 100 4.0-6.8 7215=100, 1.8/5838=88...(16) HG12 ILE 27 - HB3 TYR 54 far 0 85 0 - 9.8-12.0 HG2 ARG 57 - HB3 TYR 54 far 0 100 0 - 9.9-13.4 Violated in 17 structures by 0.62 A. Peak 5838 from cnoeabs.peaks (1.57, 3.16, 38.98 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.66: HD2 LYS 63 + HB3 TYR 54 OK 66 73 90 100 3.9-7.1 1.8/7215=74, 4866/2.5=65...(17) Violated in 10 structures by 0.41 A. Peak 5839 from cnoeabs.peaks (1.41, 3.16, 38.98 ppm; 4.89 A): 3 out of 6 assignments used, quality = 0.97: HG3 LYS 63 + HB3 TYR 54 OK 73 73 100 100 3.6-6.3 3.0/5838=75, 3.0/7215=73...(25) HB3 LEU 53 + HB3 TYR 54 OK 69 81 100 85 5.2-6.2 4.4/841=61, ~4697=48...(4) HG2 LYS 63 + HB3 TYR 54 OK 59 73 80 100 3.8-6.6 3.0/5838=75, 3.0/7215=73...(24) HG3 LYS 61 - HB3 TYR 54 far 0 96 0 - 8.8-12.9 HG2 LYS 61 - HB3 TYR 54 far 0 97 0 - 9.1-12.9 HG13 ILE 51 - HB3 TYR 54 far 0 73 0 - 9.9-13.1 Violated in 3 structures by 0.00 A. Peak 5840 from cnoeabs.peaks (1.97, 3.16, 38.98 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 65 + HB3 TYR 54 OK 100 100 100 100 1.9-4.2 1.8/5836=94, 4703/2.5=88...(13) HG2 GLN 19 - HB3 TYR 54 poor 14 100 40 36 5.3-9.0 2996/5836=23, 5833/2.5=15 HB VAL 25 - HB3 TYR 54 far 0 83 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 5841 from cnoeabs.peaks (1.97, 2.83, 38.98 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 65 + HB2 TYR 54 OK 100 100 100 100 2.0-5.2 6017=99, 1.8/5842=90...(16) HG2 GLN 19 - HB2 TYR 54 far 15 100 15 - 6.2-10.0 HB VAL 25 - HB2 TYR 54 far 0 83 0 - 8.8-10.4 Violated in 1 structures by 0.02 A. Peak 5842 from cnoeabs.peaks (1.84, 2.83, 38.98 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.85: HB3 GLU 65 + HB2 TYR 54 OK 85 85 100 100 2.9-4.9 5836/1.8=76, 4704/2.5=68...(13) HB2 LYS 61 - HB2 TYR 54 far 0 100 0 - 9.2-10.4 Violated in 8 structures by 0.07 A. Peak 5843 from cnoeabs.peaks (1.56, 2.83, 38.98 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.63: HB3 LYS 63 + HB2 TYR 54 OK 63 63 100 100 2.0-4.5 1.8/7105=79, 3.9/7209=59...(18) Violated in 0 structures by 0.00 A. Peak 5844 from cnoeabs.peaks (1.44, 2.83, 38.98 ppm; 4.86 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 63 + HB2 TYR 54 OK 99 99 100 100 2.4-5.2 2.9/7107=73, 3.0/7209=71...(27) HG2 LYS 63 + HB2 TYR 54 OK 99 99 100 100 3.2-5.3 2.9/7107=73, 3.0/7209=71...(26) QG2 THR 67 + HB2 TYR 54 OK 61 97 65 98 5.4-6.6 6069/2.5=83, 4707/4.4=69...(6) HG3 LYS 61 - HB2 TYR 54 far 0 83 0 - 8.1-12.8 HG2 LYS 61 - HB2 TYR 54 far 0 81 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 5846 from cnoeabs.peaks (5.58, 7.18, 132.31 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: HA ALA 66 + QD TYR 54 OK 95 95 100 100 2.0-2.8 6043/2.2=84, 2.1/4706=80...(18) Violated in 0 structures by 0.00 A. Peak 5847 from cnoeabs.peaks (5.57, 6.85, 117.91 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.78: HA ALA 66 + QE TYR 54 OK 78 78 100 100 3.1-4.1 6043=91, 4698/2.2=78...(15) Violated in 0 structures by 0.00 A. Peak 5849 from cnoeabs.peaks (5.74, 6.85, 117.91 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.79: HA THR 67 + QE TYR 54 OK 79 79 100 100 4.5-5.3 3.2/6068=94, 3.0/6061=88...(13) Violated in 5 structures by 0.02 A. Peak 5850 from cnoeabs.peaks (8.45, 7.18, 132.31 ppm; 5.54 A): 1 out of 2 assignments used, quality = 0.75: H THR 67 + QD TYR 54 OK 75 75 100 100 3.3-4.1 3.6/4698=87, 4.0/6069=80...(13) H LEU 21 - QD TYR 54 far 0 73 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 5851 from cnoeabs.peaks (8.42, 6.85, 117.91 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.88: H THR 67 + QE TYR 54 OK 88 88 100 100 3.4-4.1 6061=100, 3026/6068=75...(12) Violated in 0 structures by 0.00 A. Peak 5852 from cnoeabs.peaks (8.91, 6.85, 117.91 ppm; 5.40 A): 2 out of 5 assignments used, quality = 0.94: H ALA 66 + QE TYR 54 OK 86 86 100 100 4.3-5.5 3.0/6043=88, 2.9/4708=74...(12) H VAL 18 + QE TYR 54 OK 57 61 100 94 4.7-6.6 4711/6068=62...(7) H SER 96 - QE TYR 54 far 0 76 0 - 8.7-10.0 H ASP 56 - QE TYR 54 far 0 47 0 - 8.9-9.3 H PHE 97 - QE TYR 54 far 0 56 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 5853 from cnoeabs.peaks (8.76, 1.03, 21.69 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: H LEU 62 + QG2 THR 55 OK 99 99 100 100 2.8-3.6 878/5870=78, 281/5977=51...(15) Violated in 0 structures by 0.00 A. Peak 5854 from cnoeabs.peaks (8.43, 1.03, 21.69 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: H GLY 60 + QG2 THR 55 OK 100 100 100 100 3.7-5.3 5936=98, 3.0/7194=78...(10) H THR 67 - QG2 THR 55 far 0 100 0 - 8.8-10.0 Violated in 1 structures by 0.02 A. Peak 5855 from cnoeabs.peaks (7.99, 1.03, 21.69 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LYS 63 + QG2 THR 55 OK 100 100 100 100 3.7-4.1 5977=93, 7053/2642=76...(12) H GLY 22 - QG2 THR 55 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 5856 from cnoeabs.peaks (7.74, 1.03, 21.69 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.90: H LYS 61 + QG2 THR 55 OK 90 90 100 100 3.4-4.7 5945=86, 3.6/7194=70...(14) Violated in 0 structures by 0.00 A. Peak 5860 from cnoeabs.peaks (4.18, 3.83, 71.24 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.64: HA3 GLY 60 + HB THR 55 OK 64 100 65 99 4.5-6.7 7195/2.1=79, ~7194=62...(5) Violated in 19 structures by 1.39 A. Peak 5861 from cnoeabs.peaks (4.36, 3.83, 71.24 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 62 + HB THR 55 OK 98 99 100 98 4.1-4.4 7097/3.0=78...(7) HA LYS 61 - HB THR 55 far 0 100 0 - 5.8-6.5 Violated in 10 structures by 0.03 A. Peak 5862 from cnoeabs.peaks (4.36, 1.03, 21.69 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 62 + QG2 THR 55 OK 99 100 100 99 1.9-2.3 2873/5870=60...(13) HA LYS 61 + QG2 THR 55 OK 88 98 100 90 3.1-3.8 7196=45, 2.9/5945=35...(12) Violated in 0 structures by 0.00 A. Peak 5863 from cnoeabs.peaks (3.07, 1.03, 21.69 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 56 + QG2 THR 55 OK 99 100 100 99 3.7-5.0 848/250=93, 5941/5945=70...(5) Violated in 0 structures by 0.00 A. Peak 5865 from cnoeabs.peaks (1.81, 1.03, 21.69 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + QG2 THR 55 OK 100 100 100 100 2.4-3.1 2.1/5870=92...(9) HB2 LYS 61 + QG2 THR 55 OK 57 63 100 91 4.5-5.3 3.6/5945=44, 3.0/7196=39...(11) HB3 GLU 65 - QG2 THR 55 far 0 93 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 5866 from cnoeabs.peaks (1.69, 1.03, 21.69 ppm; 4.57 A): 3 out of 7 assignments used, quality = 0.94: HD3 LYS 63 + QG2 THR 55 OK 75 100 85 88 3.7-6.4 887/5855=50, ~5869=36...(9) HB3 LYS 61 + QG2 THR 55 OK 61 63 100 97 4.4-5.5 3.6/5945=58, 4.4/5853=50...(10) HD3 LYS 61 + QG2 THR 55 OK 37 100 45 83 5.0-6.9 6.0/5945=33, 4.8/7196=32...(6) HD2 LYS 61 - QG2 THR 55 poor 20 100 20 - 5.3-6.8 HG3 ARG 57 - QG2 THR 55 far 0 99 0 - 6.2-8.4 HG2 ARG 57 - QG2 THR 55 far 0 100 0 - 6.2-8.9 HG12 ILE 27 - QG2 THR 55 far 0 63 0 - 7.6-9.1 Violated in 1 structures by 0.02 A. Peak 5867 from cnoeabs.peaks (1.40, 1.03, 21.69 ppm; 4.50 A): 3 out of 3 assignments used, quality = 0.97: HB3 LEU 53 + QG2 THR 55 OK 87 99 100 87 3.8-5.2 5956/5870=87 HG3 LYS 61 + QG2 THR 55 OK 56 68 90 91 4.2-6.3 4.7/5945=45, 5.0/5853=42...(6) HG2 LYS 61 + QG2 THR 55 OK 48 71 75 91 4.5-6.8 4.7/5945=45, 5.0/5853=42...(6) Violated in 1 structures by 0.01 A. Peak 5868 from cnoeabs.peaks (1.54, 1.03, 21.69 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.98: HB3 LEU 62 + QG2 THR 55 OK 95 96 100 100 3.9-4.2 3.1/5870=84, 3.6/5853=53...(11) HB3 LYS 63 + QG2 THR 55 OK 48 98 55 89 5.1-6.7 2906/5977=55, ~5869=32...(7) Violated in 0 structures by 0.00 A. Peak 5869 from cnoeabs.peaks (1.43, 3.83, 71.24 ppm; 5.27 A): 1 out of 5 assignments used, quality = 0.92: HG3 LYS 63 + HB THR 55 OK 92 99 100 92 5.3-6.6 7102/3.0=67, 5886/249=45...(6) HG2 LYS 63 - HB THR 55 poor 20 99 20 - 4.7-7.8 HG3 LYS 61 - HB THR 55 far 0 99 0 - 6.8-9.7 HG2 LYS 61 - HB THR 55 far 0 99 0 - 7.2-9.5 QG2 THR 67 - HB THR 55 far 0 71 0 - 9.4-10.5 Violated in 20 structures by 0.73 A. Peak 5870 from cnoeabs.peaks (0.84, 1.03, 21.69 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 62 + QG2 THR 55 OK 90 100 100 90 1.8-2.1 5960/3.2=35, 286/5977=26...(11) QG2 VAL 25 - QG2 THR 55 far 0 87 0 - 7.4-8.3 QG2 VAL 30 - QG2 THR 55 far 0 97 0 - 7.8-8.9 QG1 VAL 30 - QG2 THR 55 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 5871 from cnoeabs.peaks (0.84, 3.83, 71.24 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HB THR 55 OK 100 100 100 100 3.5-4.0 5870/2.1=100...(6) Violated in 0 structures by 0.00 A. Peak 5874 from cnoeabs.peaks (8.43, 3.07, 42.63 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H GLY 60 + HB2 ASP 56 OK 100 100 100 100 1.9-2.4 5931=99, 5932/1.8=75...(9) Violated in 0 structures by 0.00 A. Peak 5875 from cnoeabs.peaks (8.07, 3.07, 42.63 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H THR 59 + HB2 ASP 56 OK 99 99 100 100 2.2-3.2 5908=94, 5905/1.8=75...(7) Violated in 0 structures by 0.00 A. Peak 5876 from cnoeabs.peaks (7.75, 3.07, 42.63 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LYS 61 + HB2 ASP 56 OK 100 100 100 100 2.3-3.6 5941=99, 5942/1.8=78...(8) Violated in 0 structures by 0.00 A. Peak 5877 from cnoeabs.peaks (8.43, 2.44, 42.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: H GLY 60 + HB3 ASP 56 OK 100 100 100 100 3.2-3.9 5932=100, 5931/1.8=92...(9) H ILE 93 - HE2 LYS 86 far 0 53 0 - 8.0-9.4 H GLY 90 - HE2 LYS 86 far 0 80 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 5878 from cnoeabs.peaks (7.75, 2.44, 42.63 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + HB3 ASP 56 OK 100 100 100 100 2.3-4.1 5942=93, 5941/1.8=91...(11) H ASN 91 - HE2 LYS 86 far 0 75 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 5879 from cnoeabs.peaks (8.05, 2.44, 42.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.96: H THR 59 + HB3 ASP 56 OK 96 96 100 100 3.8-4.6 5905=93, 5908/1.8=86...(5) Violated in 0 structures by 0.00 A. Peak 5880 from cnoeabs.peaks (7.56, 2.44, 42.63 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.79: QD PHE 83 + HE2 LYS 86 OK 79 79 100 100 3.3-4.7 6677/3.0=79, 6676/3.0=73...(7) H ILE 80 - HE2 LYS 86 far 0 74 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 5881 from cnoeabs.peaks (7.33, 2.44, 42.63 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.22: HZ2 TRP 82 + HE2 LYS 86 OK 22 76 55 53 6.0-8.7 2.8/6571=52 Violated in 20 structures by 1.63 A. Peak 5882 from cnoeabs.peaks (4.33, 3.07, 42.63 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.99: HB THR 59 + HB2 ASP 56 OK 98 100 100 98 4.9-5.8 5924/5941=68...(5) HA LYS 61 + HB2 ASP 56 OK 62 63 100 99 4.9-5.8 2.9/5941=85, ~5942=57...(8) Violated in 0 structures by 0.00 A. Peak 5888 from cnoeabs.peaks (1.02, 4.02, 58.19 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.32: QG2 THR 55 + HA ARG 57 OK 32 98 95 34 4.3-6.2 5936/5894=33 QD1 LEU 62 - HA ARG 57 far 0 78 0 - 9.4-10.5 Violated in 19 structures by 0.84 A. Peak 5889 from cnoeabs.peaks (4.25, 4.02, 58.19 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.65: HA GLU 58 + HA ARG 57 OK 65 93 100 70 4.5-4.9 5890/3.0=15, 5890/3.0=15...(8) HA LYS 63 - HA ARG 57 far 0 83 0 - 9.4-10.5 Violated in 20 structures by 0.67 A. Peak 5890 from cnoeabs.peaks (4.27, 1.89, 29.89 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 58 + HB3 ARG 57 OK 99 100 100 99 4.4-5.6 5889/3.0=59, 3.0/253=46...(13) HA GLU 58 + HB2 ARG 57 OK 99 100 100 99 4.2-5.8 5889/3.0=59, 3.0/253=46...(12) HA LYS 63 - HB3 ARG 57 far 0 100 0 - 8.7-11.2 HA LYS 63 - HB2 ARG 57 far 0 100 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 5891 from cnoeabs.peaks (4.27, 1.68, 26.69 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 58 + HG3 ARG 57 OK 96 98 100 98 3.1-5.3 3.0/255=38, 5889/3.9=34...(16) HA GLU 58 + HG2 ARG 57 OK 96 98 100 98 3.5-5.7 3.0/255=38, 5889/3.9=34...(16) HA LYS 63 - HG2 ARG 57 far 0 100 0 - 9.0-12.8 HA LYS 63 - HG3 ARG 57 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 5893 from cnoeabs.peaks (2.23, 3.21, 43.01 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.56: HG2 GLU 58 + HD2 ARG 57 OK 35 100 65 54 3.9-7.5 4867/3.0=25, 4867/3.0=23 HG2 GLU 58 + HD3 ARG 57 OK 32 100 60 54 4.3-7.6 4867/3.0=25, 4867/3.0=23 Violated in 14 structures by 0.57 A. Peak 5894 from cnoeabs.peaks (8.45, 4.02, 58.19 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.88: H GLY 60 + HA ARG 57 OK 88 93 100 95 3.8-4.7 5929=67, 5927/3.6=64...(4) Violated in 0 structures by 0.00 A. Peak 5900 from cnoeabs.peaks (1.22, 2.16, 30.13 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 59 + HB3 GLU 58 OK 97 99 100 97 3.4-4.0 5902/2722=49...(7) Violated in 8 structures by 0.04 A. Peak 5901 from cnoeabs.peaks (1.23, 2.13, 30.13 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 59 + HB2 GLU 58 OK 97 100 100 97 2.3-2.8 5919=52, 5902/2716=48...(7) Violated in 0 structures by 0.00 A. Peak 5902 from cnoeabs.peaks (1.22, 2.24, 36.21 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 59 + HG2 GLU 58 OK 100 100 100 100 2.0-4.5 5903/1.8=74...(5) QG2 THR 59 - HG3 GLU 23 far 0 62 0 - 8.0-10.3 Violated in 13 structures by 0.04 A. Peak 5903 from cnoeabs.peaks (1.22, 2.31, 36.21 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 59 + HG3 GLU 58 OK 99 99 100 100 2.4-4.4 5918=81, 5902/1.8=78...(6) QG2 THR 59 - HG2 GLU 23 far 0 44 0 - 7.5-10.9 Violated in 17 structures by 0.12 A. Peak 5911 from cnoeabs.peaks (1.42, 4.32, 70.98 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.56: HG2 LYS 61 + HB THR 59 OK 38 100 45 84 3.0-5.8 3.9/5913=32, 4.7/5924=28...(11) HG3 LYS 61 + HB THR 59 OK 29 100 35 84 3.3-6.8 3.9/5913=32, 4.7/5924=28...(11) HG3 LYS 63 - HB THR 59 far 0 93 0 - 8.2-11.5 HG2 LYS 63 - HB THR 59 far 0 93 0 - 9.2-10.7 Violated in 18 structures by 0.70 A. Peak 5912 from cnoeabs.peaks (1.67, 4.32, 70.98 ppm; 3.91 A): 3 out of 6 assignments used, quality = 0.84: HB3 LYS 61 + HB THR 59 OK 68 98 75 93 3.4-6.0 3.6/5924=47, 3.0/5911=37...(10) HD3 LYS 61 + HB THR 59 OK 35 93 40 94 2.4-8.0 2.9/5913=51, 3.0/5911=38...(11) HD2 LYS 61 + HB THR 59 OK 22 93 25 94 2.9-8.1 2.9/5913=51, 3.0/5911=38...(12) HD3 LYS 63 - HB THR 59 far 0 93 0 - 7.6-11.8 HG3 ARG 57 - HB THR 59 far 0 95 0 - 8.1-10.3 HG2 ARG 57 - HB THR 59 far 0 92 0 - 8.6-10.7 Violated in 9 structures by 0.14 A. Peak 5913 from cnoeabs.peaks (3.00, 4.32, 70.98 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.72: HE3 LYS 61 + HB THR 59 OK 72 100 75 97 2.8-8.2 5916/2.1=71...(10) HE2 LYS 63 - HB THR 59 far 0 81 0 - 7.0-11.9 HE3 LYS 63 - HB THR 59 far 0 83 0 - 8.2-12.1 Violated in 10 structures by 0.82 A. Peak 5916 from cnoeabs.peaks (3.00, 1.22, 20.87 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.73: HE3 LYS 61 + QG2 THR 59 OK 73 100 75 97 2.7-7.6 5913/2.1=76...(11) HE2 LYS 63 - QG2 THR 59 far 8 81 10 - 4.7-8.8 HE3 LYS 63 - QG2 THR 59 far 4 83 5 - 5.8-9.1 Violated in 10 structures by 0.96 A. Peak 5917 from cnoeabs.peaks (2.45, 1.22, 20.87 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 56 + QG2 THR 59 OK 98 100 100 98 3.6-5.1 5905/859=71...(8) Violated in 1 structures by 0.01 A. Peak 5918 from cnoeabs.peaks (2.30, 1.22, 20.87 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLU 58 + QG2 THR 59 OK 97 97 100 100 2.4-4.4 5903=96, 1.8/5902=85...(6) Violated in 0 structures by 0.00 A. Peak 5919 from cnoeabs.peaks (2.14, 1.22, 20.87 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 58 + QG2 THR 59 OK 98 99 100 100 2.3-2.8 5901=94, 1.8/5900=69...(7) HB3 GLU 58 + QG2 THR 59 OK 88 89 100 99 3.4-4.0 5900=77, 1.8/5901=71...(7) Violated in 0 structures by 0.00 A. Peak 5920 from cnoeabs.peaks (1.67, 1.22, 20.87 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.93: HB3 LYS 61 + QG2 THR 59 OK 72 95 80 95 2.6-5.8 3.6/5943=50, 5912/2.1=42...(10) HD2 LYS 61 + QG2 THR 59 OK 51 97 55 95 3.5-7.4 2.9/5916=55, ~5913=35...(14) HD3 LYS 61 + QG2 THR 59 OK 46 97 50 94 2.6-6.9 2.9/5916=55, ~5913=35...(11) HG3 ARG 57 - QG2 THR 59 far 0 98 0 - 5.8-7.5 HD3 LYS 63 - QG2 THR 59 far 0 97 0 - 5.9-8.8 HG2 ARG 57 - QG2 THR 59 far 0 97 0 - 6.0-8.0 Violated in 2 structures by 0.03 A. Peak 5921 from cnoeabs.peaks (1.42, 1.22, 20.87 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 61 + QG2 THR 59 OK 99 100 100 99 3.2-6.1 3.9/5916=57, 5911/2.1=54...(13) HG3 LYS 61 + QG2 THR 59 OK 99 100 100 99 4.3-6.1 3.9/5916=57, 4.7/5944=50...(15) HG3 LYS 63 - QG2 THR 59 far 5 93 5 - 6.2-8.7 HG2 LYS 63 - QG2 THR 59 far 0 93 0 - 6.5-8.0 Violated in 5 structures by 0.05 A. Peak 5923 from cnoeabs.peaks (7.79, 4.43, 61.33 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 5924 from cnoeabs.peaks (7.76, 4.32, 70.98 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: H LYS 61 + HB THR 59 OK 99 100 100 99 3.3-4.5 5943/2.1=67, 1104/4.4=51...(11) Violated in 1 structures by 0.02 A. Peak 5925 from cnoeabs.peaks (7.76, 1.22, 20.87 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: H LYS 61 + QG2 THR 59 OK 100 100 100 100 2.2-4.1 5943=99, 5924/2.1=92...(11) Violated in 0 structures by 0.00 A. Peak 5926 from cnoeabs.peaks (8.56, 1.22, 20.87 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: H GLU 58 + QG2 THR 59 OK 100 100 100 100 3.3-4.1 5899=100, 1102/859=94...(7) Violated in 0 structures by 0.00 A. Peak 5937 from cnoeabs.peaks (1.04, 3.77, 45.70 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 55 + HA2 GLY 60 OK 98 99 100 99 3.1-3.8 7194=84, 7195/1.8=69...(5) QG2 THR 55 - HA2 GLY 64 far 0 42 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 5940 from cnoeabs.peaks (8.95, 4.36, 56.01 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: H ASP 56 + HA LEU 62 OK 100 100 100 100 2.9-3.4 248/7097=89, 5872/282=70...(11) H ASP 56 + HA LYS 61 OK 61 63 100 97 4.2-4.9 5938/2.9=70, 5883=45...(8) H ALA 66 - HA LEU 62 far 0 71 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 5948 from cnoeabs.peaks (4.25, 1.89, 41.38 ppm; 5.19 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 64 + HB2 LEU 62 OK 99 100 100 100 4.6-6.1 3.0/5964=81, ~5965=62...(10) HA LYS 63 + HB2 LEU 62 OK 68 68 100 100 5.1-5.3 3.6/5964=74, ~282=57...(20) Violated in 0 structures by 0.00 A. Peak 5949 from cnoeabs.peaks (4.12, 1.89, 41.38 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 23 + HB2 LEU 62 OK 100 100 100 100 2.0-2.8 4860=97, 5952/1.8=69...(9) HA3 GLY 22 - HB2 LEU 62 far 0 98 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 5950 from cnoeabs.peaks (4.27, 1.53, 41.38 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 63 + HB3 LEU 62 OK 100 100 100 100 4.3-4.5 3.6/5965=74, ~282=54...(21) HA3 GLY 64 + HB3 LEU 62 OK 63 63 100 100 3.7-4.9 3.0/5965=82, ~5964=57...(14) Violated in 0 structures by 0.00 A. Peak 5952 from cnoeabs.peaks (4.12, 1.53, 41.38 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 23 + HB3 LEU 62 OK 100 100 100 100 2.0-2.9 4861=97, 4860/1.8=84...(10) HA3 GLY 22 - HB3 LEU 62 far 0 98 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 5953 from cnoeabs.peaks (4.12, 1.81, 27.33 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 23 + HG LEU 62 OK 99 99 100 100 3.9-5.1 4862/2.1=95, 4860/3.0=91...(7) HA VAL 25 - HG LEU 62 far 0 65 0 - 7.4-8.0 HA3 GLY 22 - HG LEU 62 far 0 93 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 5954 from cnoeabs.peaks (4.12, 1.00, 26.12 ppm; 3.95 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 23 + QD1 LEU 62 OK 99 99 100 100 2.2-3.6 4862=95, 4860/3.1=61...(13) HA VAL 25 + QD1 LEU 62 OK 64 65 100 97 4.3-4.7 3.2/4902=71, 3.0/4893=63...(7) HA3 GLY 22 + QD1 LEU 62 OK 30 93 55 59 5.1-5.8 4848/4868=24...(6) Violated in 0 structures by 0.00 A. Peak 5955 from cnoeabs.peaks (1.70, 0.84, 23.71 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.80: HB2 LEU 53 + QD2 LEU 62 OK 80 81 100 100 2.9-3.2 1.8/5956=81, 5817=76...(14) HD3 LYS 63 - QD2 LEU 62 poor 12 87 25 56 4.7-6.3 887/286=28, 5866/5870=14...(7) HB2 LEU 53 - QG2 VAL 30 far 0 37 0 - 5.8-6.4 HD3 LYS 61 - QD2 LEU 62 far 0 87 0 - 6.2-8.1 HD2 LYS 61 - QD2 LEU 62 far 0 87 0 - 6.5-8.3 HG2 ARG 57 - QD2 LEU 62 far 0 89 0 - 8.3-11.2 HG3 ARG 57 - QD2 LEU 62 far 0 85 0 - 8.6-10.8 HB ILE 40 - QG2 VAL 30 far 0 42 0 - 8.8-9.2 HD3 LYS 35 - QG2 VAL 30 far 0 45 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 5956 from cnoeabs.peaks (1.39, 0.84, 23.71 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 53 + QD2 LEU 62 OK 99 100 100 100 1.9-2.4 5819=80, 1.8/5817=60...(15) HG3 LYS 61 - QD2 LEU 62 far 0 60 0 - 5.3-7.8 HB3 LEU 53 - QG2 VAL 30 far 0 53 0 - 5.3-5.9 HG2 LYS 61 - QD2 LEU 62 far 0 63 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 5957 from cnoeabs.peaks (1.69, 1.00, 26.12 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.68: HB2 LEU 53 + QD1 LEU 62 OK 68 68 100 100 3.8-4.5 1.8/5958=90, 3.1/7099=84...(15) HD3 LYS 61 - QD1 LEU 62 poor 11 95 25 46 5.5-8.2 4250/879=29, 4.8/2880=22 HD2 LYS 61 - QD1 LEU 62 far 5 95 5 - 5.9-8.6 HD3 LYS 63 - QD1 LEU 62 far 0 95 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 5958 from cnoeabs.peaks (1.40, 1.00, 26.12 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.95: HB3 LEU 53 + QD1 LEU 62 OK 95 95 100 100 2.8-3.4 5956/2.1=86, 3.1/7099=71...(16) HG3 LYS 61 - QD1 LEU 62 far 4 83 5 - 5.3-7.8 HG2 LYS 61 - QD1 LEU 62 far 0 85 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 5959 from cnoeabs.peaks (4.94, 1.00, 26.12 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.95: HA ASN 24 + QD1 LEU 62 OK 95 98 100 97 2.9-3.7 73/4893=62, 4887/4902=55...(6) HA ASN 52 - QD1 LEU 62 far 0 100 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 5960 from cnoeabs.peaks (4.81, 0.84, 23.71 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.92: HA THR 55 + QD2 LEU 62 OK 92 97 100 96 2.1-2.7 3.2/5870=59...(7) HA ILE 51 - QG2 VAL 30 far 0 52 0 - 6.1-6.8 HA ILE 51 - QD2 LEU 62 far 0 99 0 - 9.0-9.5 HA THR 55 - QG2 VAL 30 far 0 48 0 - 9.3-9.9 HA PHE 70 - QG2 VAL 30 far 0 50 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 5961 from cnoeabs.peaks (4.94, 0.84, 23.71 ppm; 4.93 A): 1 out of 7 assignments used, quality = 0.98: HA ASN 24 + QD2 LEU 62 OK 98 100 100 98 5.6-6.3 5959/2.1=91, ~4868=47...(5) HA ASN 52 - QD2 LEU 62 far 0 99 0 - 6.5-6.8 HA ASN 52 - QG2 VAL 30 far 0 51 0 - 6.8-7.3 HA VAL 18 - QG2 VAL 30 far 0 43 0 - 6.9-7.7 HA ASN 24 - QG2 VAL 30 far 0 53 0 - 7.7-8.3 HA VAL 95 - QG2 VAL 30 far 0 39 0 - 8.3-9.1 HA LYS 35 - QG2 VAL 30 far 0 27 0 - 9.2-9.6 Violated in 20 structures by 0.93 A. Peak 5962 from cnoeabs.peaks (0.62, 1.00, 26.12 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 53 + QD1 LEU 62 OK 93 93 100 100 3.2-3.6 2.1/7099=84...(21) Violated in 0 structures by 0.00 A. Peak 5963 from cnoeabs.peaks (6.84, 1.00, 26.12 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: H VAL 25 + QD1 LEU 62 OK 100 100 100 100 2.3-2.9 4893=93, 1544/4902=71...(10) QE TYR 54 - QD1 LEU 62 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 5964 from cnoeabs.peaks (8.34, 1.89, 41.38 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.98: H GLY 64 + HB2 LEU 62 OK 98 98 100 100 3.4-4.2 5965/1.8=71, 5991/3.1=64...(12) Violated in 0 structures by 0.00 A. Peak 5965 from cnoeabs.peaks (8.35, 1.53, 41.38 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.75: H GLY 64 + HB3 LEU 62 OK 75 76 100 99 2.1-2.5 5964/1.8=60, 5967/3.1=56...(15) Violated in 0 structures by 0.00 A. Peak 5966 from cnoeabs.peaks (8.58, 0.84, 23.71 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: H LEU 53 + QD2 LEU 62 OK 99 100 100 99 4.7-5.0 833/5817=83, 834/5956=82...(6) H LEU 53 - QG2 VAL 30 poor 13 53 45 57 6.0-6.6 837/5825=27, 836/5821=21...(4) H GLU 58 - QD2 LEU 62 far 0 85 0 - 7.6-9.7 Violated in 19 structures by 0.13 A. Peak 5967 from cnoeabs.peaks (8.36, 0.84, 23.71 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.62: H GLY 64 + QD2 LEU 62 OK 62 63 100 99 3.1-3.7 5965/3.1=63, 5991=52...(17) H ASN 52 - QG2 VAL 30 far 5 51 10 - 5.8-6.2 H GLY 64 - QG2 VAL 30 far 0 27 0 - 7.0-7.8 H LYS 35 - QG2 VAL 30 far 0 46 0 - 7.5-7.9 H ASN 52 - QD2 LEU 62 far 0 99 0 - 7.6-8.0 H LYS 94 - QG2 VAL 30 far 0 53 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 5968 from cnoeabs.peaks (8.36, 1.00, 26.12 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.63: H ASN 24 + QD1 LEU 62 OK 63 63 100 100 3.8-4.3 2.9/5959=82, 3.6/4862=75...(9) H ASN 52 - QD1 LEU 62 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 5972 from cnoeabs.peaks (7.17, 4.27, 56.09 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.88: H GLU 65 + HA LYS 63 OK 74 76 100 98 4.3-4.7 4.6/289=72, 5971/3.0=38...(10) QD TYR 54 + HA LYS 63 OK 55 100 55 100 6.1-7.5 4867/2893=60...(13) Violated in 0 structures by 0.00 A. Peak 5973 from cnoeabs.peaks (7.15, 1.88, 33.95 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.99: H GLU 65 + HB2 LYS 63 OK 98 100 100 99 3.0-4.6 3.7/7101=57...(13) QD TYR 54 + HB2 LYS 63 OK 72 76 95 100 3.6-6.1 2.5/7105=60, 2.5/7106=57...(18) Violated in 1 structures by 0.00 A. Peak 5974 from cnoeabs.peaks (7.16, 1.53, 33.95 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: H GLU 65 + HB3 LYS 63 OK 97 97 100 99 2.7-4.8 1108/4.7=54, 6004=52...(13) QD TYR 54 + HB3 LYS 63 OK 87 87 100 100 3.5-5.2 2.5/7107=68, 2.5/7108=66...(16) Violated in 0 structures by 0.00 A. Peak 5975 from cnoeabs.peaks (7.16, 1.43, 25.09 ppm; 4.54 A): 4 out of 8 assignments used, quality = 1.00: H GLU 65 + HG3 LYS 63 OK 87 92 100 95 4.4-5.6 6002=37, 5973/2.9=36...(10) H GLU 65 + HG2 LYS 63 OK 87 92 100 95 4.4-5.8 6002=37, 5973/2.9=36...(10) QD TYR 54 + HG2 LYS 63 OK 85 95 90 100 4.9-6.2 4866/3.0=61, 4867/3.0=60...(25) QD TYR 54 + HG3 LYS 63 OK 71 95 75 100 3.7-6.4 4866/3.0=61, 4867/3.0=60...(25) H GLU 65 - HG3 LYS 61 far 0 75 0 - 7.7-11.8 H GLU 65 - HG2 LYS 61 far 0 73 0 - 8.0-11.5 QD TYR 54 - HG3 LYS 61 far 0 78 0 - 9.2-13.0 QD TYR 54 - HG2 LYS 61 far 0 76 0 - 9.5-12.9 Violated in 6 structures by 0.02 A. Peak 5976 from cnoeabs.peaks (8.95, 1.43, 25.09 ppm; 4.12 A): 2 out of 6 assignments used, quality = 1.00: H ASP 56 + HG3 LYS 63 OK 99 100 100 99 3.1-4.6 248/7102=50, 5886=50...(14) H ASP 56 + HG2 LYS 63 OK 96 100 100 96 3.0-5.2 5886/1.8=45, 5872/4.9=37...(11) H ASP 56 - HG3 LYS 61 poor 17 86 20 - 3.8-7.2 H ASP 56 - HG2 LYS 61 poor 17 84 20 - 4.2-7.2 H ALA 66 - HG3 LYS 63 far 0 71 0 - 7.8-9.6 H ALA 66 - HG2 LYS 63 far 0 71 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 5979 from cnoeabs.peaks (8.00, 3.74, 46.08 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: H GLY 22 + HA2 GLY 64 OK 99 100 100 100 1.9-2.7 4835/1.8=87, 4847/3.0=46...(13) H LYS 63 + HA2 GLY 64 OK 90 100 100 90 4.4-5.0 1107/3.0=68, 5982/1.8=30...(6) H LYS 63 - HA2 GLY 60 far 0 44 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 5980 from cnoeabs.peaks (8.47, 3.74, 46.08 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: H LEU 21 + HA2 GLY 64 OK 99 100 100 99 3.9-4.5 4798/1.8=68...(11) Violated in 1 structures by 0.00 A. Peak 5981 from cnoeabs.peaks (8.46, 4.24, 46.08 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H LEU 21 + HA3 GLY 64 OK 100 100 100 100 3.9-4.5 4798=75, 5980/1.8=71...(11) H ILE 93 + HA3 GLY 85 OK 38 55 100 69 3.4-5.4 6670/3.6=28, 4798=23...(8) H PHE 83 - HA3 GLY 85 far 0 52 0 - 7.0-8.1 H TRP 82 - HA3 GLY 85 far 0 30 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 5982 from cnoeabs.peaks (8.00, 4.24, 46.08 ppm; 3.73 A): 3 out of 3 assignments used, quality = 1.00: H GLY 22 + HA3 GLY 64 OK 100 100 100 100 2.0-3.2 4835=99, 4847/3.0=40...(15) H LYS 63 + HA3 GLY 64 OK 91 100 100 91 4.5-5.0 1107/3.0=61, 5979/1.8=32...(10) H LYS 86 + HA3 GLY 85 OK 55 55 100 100 3.0-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 5984 from cnoeabs.peaks (1.15, 3.74, 46.08 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 21 + HA2 GLY 64 OK 99 100 100 99 3.0-5.1 5988/1.8=72, 5989/3.0=41...(15) HB3 LEU 21 + HA2 GLY 64 OK 89 100 90 99 2.9-6.3 ~5988=49, 3.1/5993=39...(16) HG13 ILE 27 - HA2 GLY 64 far 0 99 0 - 10.0-14.0 Violated in 2 structures by 0.04 A. Peak 5985 from cnoeabs.peaks (1.98, 4.24, 46.08 ppm; 5.06 A): 3 out of 5 assignments used, quality = 0.98: HB VAL 25 + HA3 GLY 64 OK 90 95 95 100 4.2-6.8 2.1/4906=88, ~4905=76...(11) HB2 GLU 65 + HA3 GLY 64 OK 67 100 100 67 4.9-6.0 49/7113=23, 7101/5986=22...(8) HB2 GLU 23 + HA3 GLY 64 OK 39 71 75 73 5.5-7.0 ~4857=25, ~4855=25...(6) HG2 GLN 19 - HA3 GLY 64 poor 18 100 25 71 5.6-9.2 4066/7113=45...(6) HG2 GLN 19 - HA3 GLY 85 far 0 58 0 - 8.4-13.3 Violated in 2 structures by 0.01 A. Peak 5986 from cnoeabs.peaks (1.87, 4.24, 46.08 ppm; 5.15 A): 3 out of 4 assignments used, quality = 1.00: HB2 LYS 63 + HA3 GLY 64 OK 97 98 100 99 4.8-5.6 4261/3.0=75, ~289=51...(11) HB2 LEU 62 + HA3 GLY 64 OK 83 83 100 100 4.6-6.1 5964/3.0=63, ~5965=61...(11) HB2 PRO 92 + HA3 GLY 85 OK 48 58 95 88 4.3-6.7 ~6650=60, 6651/1.8=54...(4) HB2 GLU 87 - HA3 GLY 85 far 0 53 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 5987 from cnoeabs.peaks (1.53, 4.24, 46.08 ppm; 5.73 A): 5 out of 8 assignments used, quality = 1.00: HB3 LYS 63 + HA3 GLY 64 OK 99 100 100 100 4.7-5.6 ~4261=68, ~289=63...(12) HB3 LEU 62 + HA3 GLY 64 OK 99 99 100 100 3.7-4.9 5965/3.0=92, ~5964=70...(14) HG13 ILE 93 + HA3 GLY 85 OK 49 52 100 96 4.4-6.0 6810/3.6=70, 6648/3.0=65...(8) HD2 LYS 86 + HA3 GLY 85 OK 45 56 90 89 5.6-7.4 3602/3.6=79, 1.8/5720=24...(4) HB3 LYS 94 + HA3 GLY 85 OK 29 59 50 100 5.4-8.0 ~6863=63, ~6645=63...(13) HG2 LYS 94 - HA3 GLY 85 poor 14 30 45 - 5.4-8.6 HB3 GLU 87 - HA3 GLY 85 far 0 35 0 - 8.4-9.4 HB3 LYS 94 - HA3 GLY 64 far 0 100 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 5988 from cnoeabs.peaks (1.15, 4.24, 46.08 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 21 + HA3 GLY 64 OK 95 100 95 100 3.0-6.2 5989/3.0=43, 4.6/4835=43...(18) HB3 LEU 21 - HA3 GLY 64 poor 20 100 20 - 3.8-6.4 Violated in 18 structures by 0.55 A. Peak 5992 from cnoeabs.peaks (0.80, 3.74, 46.08 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 25 + HA2 GLY 64 OK 100 100 100 100 2.8-4.2 4905=96, 4906/1.8=80...(14) QG2 VAL 25 + HA2 GLY 64 OK 72 81 90 99 4.9-6.4 2.1/4905=83, ~4906=54...(13) QD1 LEU 53 - HA2 GLY 64 far 0 63 0 - 6.0-8.0 QD1 ILE 93 - HA2 GLY 64 far 0 98 0 - 7.8-9.0 QD1 LEU 53 - HA2 GLY 60 far 0 22 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5993 from cnoeabs.peaks (0.29, 3.74, 46.08 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 21 + HA2 GLY 64 OK 97 97 100 100 3.6-5.6 4911/4905=79...(18) QG2 VAL 68 - HA2 GLY 64 far 0 100 0 - 9.2-10.4 Violated in 2 structures by 0.03 A. Peak 5994 from cnoeabs.peaks (-0.20, 3.74, 46.08 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 21 + HA2 GLY 64 OK 92 92 100 100 5.5-6.3 2.1/5993=87...(16) Violated in 20 structures by 0.36 A. Peak 5995 from cnoeabs.peaks (0.80, 4.24, 46.08 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 25 + HA3 GLY 64 OK 97 97 100 100 2.6-5.1 4906=94, 4905/1.8=90...(15) QD1 ILE 93 - HA3 GLY 85 poor 13 50 25 - 5.7-6.8 QG2 VAL 25 - HA3 GLY 64 far 9 90 10 - 4.9-7.0 QD1 ILE 93 - HA3 GLY 64 far 0 93 0 - 7.9-9.1 Violated in 13 structures by 0.18 A. Peak 5996 from cnoeabs.peaks (0.30, 4.24, 46.08 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 21 + HA3 GLY 64 OK 85 85 100 100 4.1-5.8 3.1/5988=80, 5993/1.8=74...(18) QG2 VAL 68 - HA3 GLY 64 far 0 100 0 - 9.5-10.5 Violated in 12 structures by 0.34 A. Peak 5997 from cnoeabs.peaks (-0.19, 4.24, 46.08 ppm; 5.43 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 21 + HA3 GLY 64 OK 100 100 100 100 5.6-6.4 3.1/5988=90, 2.1/5996=89...(17) QD2 LEU 21 - HA3 GLY 85 far 0 59 0 - 8.1-10.3 QD1 ILE 80 - HA3 GLY 85 far 0 55 0 - 9.6-10.6 Violated in 20 structures by 0.75 A. Peak 5998 from cnoeabs.peaks (1.63, 5.51, 52.75 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 18 + HA GLU 65 OK 97 100 100 97 4.4-5.2 4811/6001=60...(6) HG3 GLN 19 + HA GLU 65 OK 93 93 100 100 3.4-6.0 1.8/4738=67, 4.1/6005=66...(16) Violated in 5 structures by 0.01 A. Peak 5999 from cnoeabs.peaks (0.96, 5.51, 52.75 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 66 + HA GLU 65 OK 99 100 100 99 3.7-3.8 2.9/302=89, 4821/6001=66...(13) QG1 VAL 95 - HA GLU 65 far 0 90 0 - 7.3-8.1 QD1 ILE 27 - HA GLU 65 far 0 90 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 6000 from cnoeabs.peaks (0.85, 5.51, 52.75 ppm; 4.97 A): 4 out of 5 assignments used, quality = 0.95: QG1 VAL 18 + HA GLU 65 OK 75 78 100 96 3.9-4.9 4703=62, 2.1/4701=47...(6) QG2 VAL 30 + HA GLU 65 OK 52 100 85 62 5.6-6.6 5107/4791=39...(4) QD2 LEU 62 + HA GLU 65 OK 44 97 90 50 5.8-6.8 6003/3.0=37, ~6004=18 QG1 VAL 30 + HA GLU 65 OK 22 99 45 49 6.2-7.0 5109/4791=28...(4) QD1 ILE 51 - HA GLU 65 far 0 73 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 6001 from cnoeabs.peaks (0.29, 5.51, 52.75 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 21 + HA GLU 65 OK 97 97 100 100 2.2-3.4 4791=91, 6034/302=64...(15) QG2 VAL 68 - HA GLU 65 far 0 100 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 6005 from cnoeabs.peaks (4.76, 5.51, 52.75 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 19 + HA GLU 65 OK 98 99 100 98 1.9-2.7 7141/302=48, 7138=48...(17) HA TYR 54 - HA GLU 65 far 0 99 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 6006 from cnoeabs.peaks (4.27, 2.14, 36.27 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.97: HA LYS 63 + HG3 GLU 65 OK 93 100 95 98 4.2-7.8 ~7101=66, ~7114=62...(8) HA3 GLY 64 + HG3 GLU 65 OK 53 65 100 80 3.6-6.6 3.6/898=61, 5985/3.0=17...(7) Violated in 1 structures by 0.00 A. Peak 6007 from cnoeabs.peaks (4.77, 2.14, 36.27 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.92: HA GLN 19 + HG3 GLU 65 OK 92 92 100 100 3.1-4.8 6689/1.8=83, 6005/3.9=66...(17) HA TYR 54 - HG3 GLU 65 far 10 100 10 - 4.7-7.6 HA THR 55 - HG3 GLU 65 far 4 71 5 - 5.4-9.4 Violated in 2 structures by 0.02 A. Peak 6008 from cnoeabs.peaks (7.04, 5.51, 52.75 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 17 + HA GLU 65 OK 99 99 100 100 4.2-5.3 4789/3.0=67, 4783/3.9=61...(14) QE PHE 17 + HA GLU 65 OK 65 65 100 99 3.5-4.4 ~4789=48, ~7063=39...(15) HD22 ASN 91 - HA GLU 65 far 0 98 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 6009 from cnoeabs.peaks (7.03, 1.98, 33.99 ppm; 4.36 A): 3 out of 4 assignments used, quality = 1.00: HZ PHE 17 + HB2 GLU 65 OK 100 100 100 100 2.8-4.6 4789/1.8=69, 4783/3.0=61...(18) QE PHE 17 + HB2 GLU 65 OK 87 87 100 100 2.0-4.2 4786/1.8=50, 2.2/4788=49...(21) HE22 GLN 19 + HB2 GLU 65 OK 57 76 90 83 2.2-5.9 551=22, 4.6/1404=19...(11) HD22 ASN 91 - HB2 GLU 65 far 0 100 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 6010 from cnoeabs.peaks (7.02, 1.82, 33.99 ppm; 4.62 A): 3 out of 3 assignments used, quality = 1.00: QE PHE 17 + HB3 GLU 65 OK 100 100 100 100 2.0-2.6 2.2/4789=72, 4786=69...(22) HZ PHE 17 + HB3 GLU 65 OK 90 90 100 100 2.0-4.0 4789=93, 4783/3.0=65...(18) HE22 GLN 19 + HB3 GLU 65 OK 80 98 100 81 3.9-5.8 551/1.8=28, 549/3.0=26...(8) Violated in 0 structures by 0.00 A. Peak 6011 from cnoeabs.peaks (7.04, 2.19, 36.27 ppm; 4.74 A): 3 out of 5 assignments used, quality = 1.00: HZ PHE 17 + HG2 GLU 65 OK 100 100 100 100 2.9-4.7 4783=66, 4789/3.0=65...(17) QE PHE 17 + HG2 GLU 65 OK 76 76 100 100 3.6-4.7 2.2/4783=55, ~4789=43...(19) HE22 GLN 19 + HG2 GLU 65 OK 59 63 100 94 1.9-6.1 4.6/7176=52, 5.6/6689=38...(9) HD22 ASN 91 - HG3 GLU 87 far 0 96 0 - 7.7-9.7 HD22 ASN 91 - HG2 GLU 65 far 0 100 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 6012 from cnoeabs.peaks (7.03, 2.14, 36.27 ppm; 4.74 A): 3 out of 4 assignments used, quality = 1.00: HZ PHE 17 + HG3 GLU 65 OK 100 100 100 100 2.0-5.0 4783/1.8=86, 4789/3.0=66...(17) QE PHE 17 + HG3 GLU 65 OK 87 87 100 100 3.0-5.2 ~4783=59, 4786/3.0=48...(19) HE22 GLN 19 + HG3 GLU 65 OK 72 76 100 95 2.9-4.8 3.5/6018=57, 5.6/6007=40...(10) HD22 ASN 91 - HG3 GLU 65 far 0 100 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 6014 from cnoeabs.peaks (8.47, 5.51, 52.75 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 21 + HA GLU 65 OK 100 100 100 100 3.2-4.1 4797=94, 1072/4764=78...(7) H ILE 93 - HA GLU 65 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6016 from cnoeabs.peaks (8.22, 5.51, 52.75 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLY 20 + HA GLU 65 OK 99 99 100 100 2.9-4.3 4764=97, 46/6005=80...(11) Violated in 0 structures by 0.00 A. Peak 6017 from cnoeabs.peaks (2.83, 1.98, 33.99 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HB2 TYR 54 + HB2 GLU 65 OK 99 99 100 100 2.0-5.2 5841=95, 5842/1.8=88...(16) HB2 PHE 17 - HB2 GLU 65 far 0 95 0 - 6.7-8.7 Violated in 1 structures by 0.02 A. Peak 6018 from cnoeabs.peaks (1.65, 2.14, 36.27 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLU 65 OK 94 100 95 99 2.7-6.4 4.1/6007=59, ~7176=54...(18) HB VAL 18 - HG3 GLU 65 far 5 95 5 - 6.1-8.2 HD2 LYS 94 - HG3 GLU 65 far 0 65 0 - 8.8-12.2 HD3 LYS 94 - HG3 GLU 65 far 0 65 0 - 9.3-13.1 HB3 LYS 61 - HG3 GLU 65 far 0 99 0 - 9.9-14.1 Violated in 13 structures by 0.55 A. Peak 6020 from cnoeabs.peaks (0.72, 5.59, 50.67 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 51 + HA ALA 66 OK 100 100 100 100 3.7-4.6 6027/2.1=99, 5716=93...(12) QG2 ILE 93 - HA ALA 66 far 0 100 0 - 8.8-9.4 QD1 ILE 40 - HA ALA 66 far 0 68 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6021 from cnoeabs.peaks (0.62, 5.59, 50.67 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 53 + HA ALA 66 OK 99 99 100 100 3.5-3.9 6028/2.1=93, 5800=89...(19) Violated in 0 structures by 0.00 A. Peak 6022 from cnoeabs.peaks (0.29, 5.59, 50.67 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 21 + HA ALA 66 OK 99 99 100 100 3.6-4.4 4821/2.1=98, 6034/3.0=76...(15) QG2 VAL 68 + HA ALA 66 OK 98 99 100 99 5.4-5.9 6170/308=61...(10) Violated in 0 structures by 0.00 A. Peak 6023 from cnoeabs.peaks (1.46, 5.59, 50.67 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.98: QG2 THR 67 + HA ALA 66 OK 98 98 100 100 3.1-3.8 905/308=82, 6068/6043=65...(17) HG13 ILE 51 - HA ALA 66 far 0 63 0 - 6.7-9.0 HB ILE 51 - HA ALA 66 far 0 100 0 - 6.8-7.8 HG3 LYS 63 - HA ALA 66 far 0 63 0 - 7.3-9.6 HG2 LYS 63 - HA ALA 66 far 0 63 0 - 7.7-9.9 QB ALA 31 - HA ALA 66 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6024 from cnoeabs.peaks (2.60, 5.59, 50.67 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 52 + HA ALA 66 OK 100 100 100 100 4.5-5.5 4.0/5775=60, 4.3/5794=48...(13) HB2 ASN 52 + HA ALA 66 OK 99 99 100 100 4.1-5.0 4.0/5775=60, 4.3/5794=48...(13) Violated in 0 structures by 0.00 A. Peak 6026 from cnoeabs.peaks (0.83, 0.96, 23.80 ppm; 2.74 A): 5 out of 14 assignments used, quality = 0.99: QG2 VAL 30 + QB ALA 66 OK 72 95 100 77 2.4-3.2 5051/6027=27...(16) QG1 VAL 30 + QB ALA 66 OK 58 99 100 59 2.7-3.5 5109/4821=14, 4904=12...(15) QG2 ILE 16 + QG1 VAL 95 OK 58 62 100 94 3.1-3.7 1302/4599=33...(21) QG2 ILE 80 + QG1 VAL 95 OK 56 58 100 97 2.3-3.2 3.2/6499=32, 6517/2.1=28...(28) QG2 VAL 25 + QB ALA 66 OK 41 90 90 50 3.4-4.6 5112/6028=19, 4904=17...(7) QD2 LEU 62 - QB ALA 66 poor 11 100 30 38 4.1-4.8 5052/6028=12...(9) QG1 VAL 30 - QG1 VAL 95 far 0 60 0 - 5.2-5.8 QG2 ILE 37 - QG1 VAL 95 far 0 52 0 - 5.7-6.5 QG2 VAL 30 - QG1 VAL 95 far 0 54 0 - 6.8-7.3 QG2 ILE 40 - QB ALA 66 far 0 87 0 - 7.3-7.6 QG2 ILE 40 - QG1 VAL 95 far 0 48 0 - 7.8-8.5 QG2 VAL 25 - QG1 VAL 95 far 0 51 0 - 7.9-8.6 QG2 ILE 16 - QB ALA 66 far 0 100 0 - 7.9-8.4 QG2 ILE 80 - QB ALA 66 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6027 from cnoeabs.peaks (0.72, 0.96, 23.80 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.94: QG2 ILE 51 + QB ALA 66 OK 94 100 100 94 2.3-2.8 5751/6028=51...(15) QG2 ILE 93 - QG1 VAL 95 far 0 62 0 - 6.0-6.5 QG2 ILE 93 - QB ALA 66 far 0 100 0 - 6.3-6.8 QG2 ILE 51 - QG1 VAL 95 far 0 62 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 6028 from cnoeabs.peaks (0.62, 0.96, 23.80 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 53 + QB ALA 66 OK 97 99 100 98 1.7-2.0 5822=61, 5751/6027=39...(24) QD2 LEU 53 - QG1 VAL 95 far 0 59 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 6029 from cnoeabs.peaks (0.29, 0.96, 23.80 ppm; 2.68 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 21 + QB ALA 66 OK 95 99 100 96 1.7-2.2 4821=67, 4824/6028=29...(24) QG2 VAL 68 + QB ALA 66 OK 74 99 100 75 3.4-3.9 6123/6027=33...(16) QG2 VAL 68 - QG1 VAL 95 far 0 59 0 - 4.3-5.1 QD1 LEU 21 - QG1 VAL 95 far 0 61 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 6031 from cnoeabs.peaks (-0.19, 0.96, 23.80 ppm; 4.03 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 21 + QB ALA 66 OK 100 100 100 100 3.1-4.3 2.1/4821=91...(15) QD1 ILE 80 + QG1 VAL 95 OK 58 58 100 100 3.1-3.5 6505=84, 2.1/6504=64...(26) QD2 LEU 21 + QG1 VAL 95 OK 55 62 100 88 4.6-5.2 6850/6853=49...(8) QD1 ILE 80 - QB ALA 66 far 0 98 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6036 from cnoeabs.peaks (1.65, 0.96, 23.80 ppm; 3.35 A): 3 out of 9 assignments used, quality = 0.98: HB VAL 18 + QB ALA 66 OK 93 98 100 95 3.4-4.0 4811/4821=42, 4714=37...(19) HB VAL 18 + QG1 VAL 95 OK 57 58 100 97 4.0-4.5 ~6907=37, 4714=34...(22) QB ALA 79 + QG1 VAL 95 OK 39 42 100 93 2.9-3.7 6475=52, 6493/4599=36...(18) HG12 ILE 27 - QB ALA 66 far 0 96 0 - 5.3-6.2 HG3 GLN 19 - QB ALA 66 far 0 100 0 - 6.0-8.5 HG3 GLN 19 - QG1 VAL 95 far 0 62 0 - 6.0-7.9 QB ALA 79 - QB ALA 66 far 0 78 0 - 7.8-9.0 HG12 ILE 40 - QG1 VAL 95 far 0 61 0 - 8.7-9.7 HB2 MET 50 - QB ALA 66 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6037 from cnoeabs.peaks (4.70, 5.59, 50.67 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 53 + HA ALA 66 OK 100 100 100 100 2.5-3.1 7150=96, 2551/6021=46...(10) HA THR 26 - HA ALA 66 far 0 95 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 6038 from cnoeabs.peaks (2.60, 0.96, 23.80 ppm; 5.24 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASN 52 + QB ALA 66 OK 100 100 100 100 4.7-5.6 4.0/5768=51, 6084/309=47...(14) HB2 ASN 52 + QB ALA 66 OK 100 100 100 100 4.4-4.8 4.0/5768=51, 7094/309=50...(14) HB3 ASP 32 - QB ALA 66 far 0 68 0 - 9.5-10.3 HB2 ASN 52 - QG1 VAL 95 far 0 62 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6039 from cnoeabs.peaks (3.52, 0.96, 23.80 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 27 + QB ALA 66 OK 99 100 100 99 4.4-5.0 5730/6027=89...(9) HB2 ASN 14 - QG1 VAL 95 far 0 39 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6041 from cnoeabs.peaks (4.71, 0.96, 23.80 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 53 + QB ALA 66 OK 98 99 100 99 1.9-2.2 7150/2.1=75...(11) HA SER 96 + QG1 VAL 95 OK 55 57 100 98 3.5-3.9 3.0/451=53, 6954/2.1=51...(11) HA THR 26 - QB ALA 66 far 0 97 0 - 5.5-6.4 HB THR 26 - QB ALA 66 far 0 73 0 - 7.2-8.0 HA GLU 87 - QG1 VAL 95 far 0 60 0 - 8.8-9.7 HA LEU 53 - QG1 VAL 95 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6042 from cnoeabs.peaks (7.66, 0.96, 23.80 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.90: H TYR 54 + QB ALA 66 OK 90 90 100 100 2.7-3.2 6045/2.1=82, 246/6028=57...(14) H SER 69 - QB ALA 66 far 0 83 0 - 6.8-7.1 HE22 GLN 36 - QG1 VAL 95 far 0 30 0 - 7.9-10.3 H SER 69 - QG1 VAL 95 far 0 45 0 - 8.2-8.7 H TYR 54 - QG1 VAL 95 far 0 51 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6043 from cnoeabs.peaks (6.85, 5.59, 50.67 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 54 + HA ALA 66 OK 100 100 100 100 3.1-4.1 2.2/4698=85, 5847=74...(15) QE PHE 34 - HA ALA 66 far 0 63 0 - 7.3-8.6 H VAL 25 - HA ALA 66 far 0 98 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6044 from cnoeabs.peaks (7.17, 5.59, 50.67 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 54 + HA ALA 66 OK 99 99 100 100 2.0-2.8 4698=99, 2.2/6043=64...(18) H GLU 65 + HA ALA 66 OK 71 83 100 85 5.1-5.3 ~5999=31, ~302=29...(7) Violated in 0 structures by 0.00 A. Peak 6045 from cnoeabs.peaks (7.66, 5.59, 50.67 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: H TYR 54 + HA ALA 66 OK 90 90 100 100 2.2-2.9 5845=83, 6042/2.1=62...(9) H SER 69 - HA ALA 66 far 0 83 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6046 from cnoeabs.peaks (6.86, 0.96, 23.80 ppm; 4.35 A): 5 out of 7 assignments used, quality = 1.00: QE TYR 54 + QB ALA 66 OK 96 96 100 100 4.6-5.3 4708=82, 4699/2.1=77...(18) QE PHE 34 + QB ALA 66 OK 63 85 90 83 4.6-5.9 5208=30, 4786/4821=27...(12) QE PHE 34 + QG1 VAL 95 OK 46 46 100 100 2.0-3.9 4632/4599=65, 4688=54...(19) HZ PHE 34 + QG1 VAL 95 OK 28 29 100 97 2.2-3.8 2.2/4688=51, ~4687=36...(15) HZ PHE 34 + QB ALA 66 OK 21 57 50 72 5.1-7.1 2.2/5208=29...(9) H VAL 25 - QB ALA 66 far 0 87 0 - 6.2-6.9 QE TYR 54 - QG1 VAL 95 far 0 56 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 6047 from cnoeabs.peaks (7.17, 0.96, 23.80 ppm; 4.60 A): 2 out of 7 assignments used, quality = 1.00: QD TYR 54 + QB ALA 66 OK 100 100 100 100 3.4-4.0 4706=97, 4698/2.1=94...(19) H GLU 65 + QB ALA 66 OK 69 71 100 98 4.1-4.5 3.0/5999=66, ~302=43...(10) QE PHE 97 - QG1 VAL 95 far 0 62 0 - 6.2-6.6 H LYS 77 - QG1 VAL 95 far 0 32 0 - 6.9-7.4 HZ PHE 97 - QG1 VAL 95 far 0 46 0 - 7.1-7.9 QD TYR 54 - QG1 VAL 95 far 0 62 0 - 8.5-9.3 H GLU 65 - QG1 VAL 95 far 0 37 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6052 from cnoeabs.peaks (8.36, 0.96, 23.80 ppm; 4.34 A): 3 out of 7 assignments used, quality = 1.00: H ASN 52 + QB ALA 66 OK 100 100 100 100 3.5-3.8 231/6027=82, 5775/2.1=72...(14) H LYS 94 + QG1 VAL 95 OK 36 61 60 98 5.5-6.0 436/6853=52, 1131/4.0=48...(9) H GLY 64 + QB ALA 66 OK 25 57 100 43 5.4-5.8 5781/6028=19...(4) H LYS 94 - QB ALA 66 far 0 99 0 - 7.7-8.6 H LYS 35 - QG1 VAL 95 far 0 52 0 - 8.6-9.4 H ASN 52 - QG1 VAL 95 far 0 61 0 - 9.0-9.3 H LYS 35 - QB ALA 66 far 0 92 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6053 from cnoeabs.peaks (8.82, 5.75, 59.23 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.98: H ILE 16 + HA THR 67 OK 98 98 100 100 4.3-4.9 4612=97, 6166/311=89...(12) Violated in 2 structures by 0.00 A. Peak 6054 from cnoeabs.peaks (8.94, 5.75, 59.23 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: H VAL 18 + HA THR 67 OK 99 99 100 100 2.3-3.3 4698=99, 33/4657=71...(19) H ALA 66 + HA THR 67 OK 75 76 100 99 4.5-4.6 3.0/6076=47...(19) H SER 96 - HA THR 67 far 0 92 0 - 6.2-7.0 H PHE 70 - HA THR 67 far 0 85 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 6055 from cnoeabs.peaks (8.83, 4.10, 70.88 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.93: H ILE 16 + HB THR 67 OK 93 93 100 100 3.6-4.6 24/6094=82, 6166/312=75...(7) Violated in 0 structures by 0.00 A. Peak 6056 from cnoeabs.peaks (8.94, 4.10, 70.88 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: H VAL 18 + HB THR 67 OK 100 100 100 100 4.1-5.4 4711/2.1=94, 4698/3.0=86...(8) H ALA 66 + HB THR 67 OK 22 90 25 99 6.3-6.7 ~6023=50, 6051/6077=49...(10) H SER 96 - HB THR 67 far 0 99 0 - 6.8-8.6 H PHE 70 - HB THR 67 far 0 68 0 - 7.1-7.7 Violated in 8 structures by 0.04 A. Peak 6057 from cnoeabs.peaks (8.82, 1.45, 22.14 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H ILE 16 + QG2 THR 67 OK 100 100 100 100 4.5-5.4 4576=95, 24/6092=92...(10) Violated in 10 structures by 0.10 A. Peak 6058 from cnoeabs.peaks (8.94, 1.45, 22.14 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: H VAL 18 + QG2 THR 67 OK 100 100 100 100 3.2-3.7 4711=99, 33/6081=74...(20) H ALA 66 + QG2 THR 67 OK 85 87 100 98 4.1-4.6 3.0/6023=49, 4.6/3026=44...(15) H SER 96 - QG2 THR 67 far 0 97 0 - 6.1-7.1 H PHE 70 - QG2 THR 67 far 0 73 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6059 from cnoeabs.peaks (9.56, 1.45, 22.14 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.83: H PHE 17 + QG2 THR 67 OK 83 83 100 100 3.7-5.0 2.9/6081=95...(16) Violated in 0 structures by 0.00 A. Peak 6062 from cnoeabs.peaks (7.11, 5.75, 59.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 17 + HA THR 67 OK 100 100 100 100 2.5-4.0 6066/3027=85, 4862=75...(16) Violated in 0 structures by 0.00 A. Peak 6063 from cnoeabs.peaks (7.12, 4.10, 70.88 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 17 + HB THR 67 OK 97 97 100 100 3.2-5.0 4652/2.1=95, 6062/3.0=81...(15) Violated in 0 structures by 0.00 A. Peak 6065 from cnoeabs.peaks (7.67, 1.45, 22.14 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.77: H TYR 54 + QG2 THR 67 OK 59 60 100 98 4.8-5.5 4.6/6069=61...(7) H SER 69 + QG2 THR 67 OK 44 99 45 98 5.9-6.9 4548/6092=69, 4.6/313=67...(7) Violated in 12 structures by 0.12 A. Peak 6066 from cnoeabs.peaks (7.11, 1.45, 22.14 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 17 + QG2 THR 67 OK 98 100 100 99 1.9-2.6 2.4/6089=45...(14) Violated in 0 structures by 0.00 A. Peak 6067 from cnoeabs.peaks (6.99, 1.45, 22.14 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.89: QE PHE 17 + QG2 THR 67 OK 81 81 100 100 2.8-4.4 2.2/6066=91, 4653=53...(15) HD21 ASN 52 + QG2 THR 67 OK 42 99 75 57 3.7-6.7 3.5/6090=29, 3.5/6090=29...(4) HE22 GLN 19 - QG2 THR 67 poor 18 90 20 - 4.6-9.6 HD21 ASN 13 - QG2 THR 67 far 0 68 0 - 6.3-8.6 QE PHE 70 - QG2 THR 67 far 0 71 0 - 6.9-7.8 HZ PHE 88 - QG2 THR 67 far 0 95 0 - 9.6-11.8 QE PHE 83 - QG2 THR 67 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6068 from cnoeabs.peaks (6.84, 1.45, 22.14 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 54 + QG2 THR 67 OK 98 100 100 98 1.9-2.8 4707=82, 2.2/6069=45...(13) HZ PHE 70 - QG2 THR 67 far 0 78 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6069 from cnoeabs.peaks (7.17, 1.45, 22.14 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 54 + QG2 THR 67 OK 100 100 100 100 3.2-4.1 2.2/6068=86, 4705=51...(13) H GLU 65 - QG2 THR 67 far 0 63 0 - 7.2-7.5 QE PHE 97 - QG2 THR 67 far 0 99 0 - 8.8-10.2 Violated in 1 structures by 0.00 A. Peak 6074 from cnoeabs.peaks (4.24, 5.75, 59.23 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 68 + HA THR 67 OK 99 99 100 100 4.4-4.6 3.0/311=98, 3.2/6155=73...(17) Violated in 0 structures by 0.00 A. Peak 6075 from cnoeabs.peaks (5.41, 5.75, 59.23 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 17 + HA THR 67 OK 99 99 100 100 2.0-2.7 4657=99, 6081/3027=56...(24) Violated in 0 structures by 0.00 A. Peak 6076 from cnoeabs.peaks (5.58, 5.75, 59.23 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 66 + HA THR 67 OK 99 99 100 100 4.4-4.4 308/3.0=95, 6023/3027=67...(17) Violated in 0 structures by 0.00 A. Peak 6077 from cnoeabs.peaks (5.41, 4.10, 70.88 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 17 + HB THR 67 OK 100 100 100 100 2.3-4.1 6081/2.1=97, 4657/3.0=84...(17) Violated in 0 structures by 0.00 A. Peak 6079 from cnoeabs.peaks (4.36, 1.45, 22.14 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 98 + QG2 THR 67 OK 95 95 100 100 3.4-4.8 2.1/6091=97...(9) HA LEU 62 - QG2 THR 67 far 0 100 0 - 9.9-10.6 Violated in 9 structures by 0.09 A. Peak 6080 from cnoeabs.peaks (4.79, 1.45, 22.14 ppm; 4.38 A): 2 out of 5 assignments used, quality = 0.52: HA ILE 51 + QG2 THR 67 OK 36 99 55 66 4.7-6.1 229/230=26, 7116/6110=23...(6) HA TYR 54 + QG2 THR 67 OK 25 73 40 85 5.4-6.3 3.7/6069=59, 5.7/6068=40...(4) HA PHE 97 - QG2 THR 67 far 0 63 0 - 6.1-7.5 HA THR 55 - QG2 THR 67 far 0 100 0 - 8.9-9.7 HA PHE 70 - QG2 THR 67 far 0 76 0 - 9.6-10.0 Violated in 20 structures by 0.63 A. Peak 6081 from cnoeabs.peaks (5.41, 1.45, 22.14 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 17 + QG2 THR 67 OK 100 100 100 100 1.9-2.9 4665=87, 4657/3027=50...(21) Violated in 0 structures by 0.00 A. Peak 6082 from cnoeabs.peaks (5.54, 1.45, 22.14 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.69: HA THR 15 + QG2 THR 67 OK 69 99 70 100 5.5-6.3 3.2/6092=82, 22/4576=59...(11) Violated in 20 structures by 1.41 A. Peak 6085 from cnoeabs.peaks (2.71, 5.75, 59.23 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 17 + HA THR 67 OK 100 100 100 100 4.1-5.5 3.0/4657=96...(16) HB3 ASN 13 - HA THR 67 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 6086 from cnoeabs.peaks (2.83, 5.75, 59.23 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.99: HB2 PHE 17 + HA THR 67 OK 99 99 100 100 4.5-5.7 3.0/4657=96, 2.4/6062=88...(18) HB2 TYR 54 - HA THR 67 far 0 100 0 - 7.5-9.4 Violated in 4 structures by 0.03 A. Peak 6087 from cnoeabs.peaks (2.59, 4.10, 70.88 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.95: HB2 ASN 52 + HB THR 67 OK 87 100 100 87 3.9-5.1 6090/2.1=47, 7094/3.9=42...(4) HB3 ASN 52 + HB THR 67 OK 60 99 70 86 5.2-6.9 6090/2.1=46, 7094/3.9=38...(4) Violated in 0 structures by 0.00 A. Peak 6088 from cnoeabs.peaks (2.82, 1.45, 22.14 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 17 + QG2 THR 67 OK 100 100 100 100 2.4-4.8 4674=91, 2.4/6066=90...(20) HB2 TYR 54 - QG2 THR 67 far 5 100 5 - 5.4-6.6 Violated in 6 structures by 0.07 A. Peak 6089 from cnoeabs.peaks (2.72, 1.45, 22.14 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 17 + QG2 THR 67 OK 99 99 100 100 2.1-3.7 2.4/6066=79, 4676=71...(18) HB3 ASN 13 - QG2 THR 67 far 0 100 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 6090 from cnoeabs.peaks (2.59, 1.45, 22.14 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 52 + QG2 THR 67 OK 96 100 100 96 2.1-4.2 5771=48, 1.8/5771=37...(12) HB3 ASN 52 + QG2 THR 67 OK 95 99 100 96 3.5-5.3 5771=48, 1.8/5771=37...(12) Violated in 0 structures by 0.00 A. Peak 6091 from cnoeabs.peaks (1.27, 1.45, 22.14 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 98 + QG2 THR 67 OK 98 99 100 100 1.9-3.1 7015=86, 4569/6092=47...(15) HG12 ILE 16 - QG2 THR 67 far 0 92 0 - 5.4-7.0 Violated in 2 structures by 0.01 A. Peak 6092 from cnoeabs.peaks (1.15, 1.45, 22.14 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 15 + QG2 THR 67 OK 100 100 100 100 2.9-3.3 4570=91, 6094/2.1=70...(14) HG13 ILE 27 - QG2 THR 67 far 0 99 0 - 7.6-10.3 HB2 LEU 21 - QG2 THR 67 far 0 100 0 - 8.3-9.1 HB3 LEU 21 - QG2 THR 67 far 0 100 0 - 8.3-9.6 Violated in 8 structures by 0.03 A. Peak 6093 from cnoeabs.peaks (1.26, 4.10, 70.88 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 98 + HB THR 67 OK 99 99 100 100 2.6-3.5 7015/2.1=81...(10) HG12 ILE 16 - HB THR 67 far 3 60 5 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 6094 from cnoeabs.peaks (1.16, 4.10, 70.88 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 15 + HB THR 67 OK 94 100 100 94 2.0-2.5 6092/2.1=51...(11) HG13 ILE 27 - HB THR 67 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6095 from cnoeabs.peaks (1.28, 5.75, 59.23 ppm; 4.23 A): 2 out of 2 assignments used, quality = 0.97: QB ALA 98 + HA THR 67 OK 96 96 100 100 3.4-4.3 6091/3027=83...(14) HG12 ILE 16 + HA THR 67 OK 23 97 25 94 4.2-6.3 4644/311=53...(7) Violated in 0 structures by 0.00 A. Peak 6096 from cnoeabs.peaks (1.16, 5.75, 59.23 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 15 + HA THR 67 OK 99 99 100 100 3.6-4.1 4553=93, 6094/3.0=77...(14) HB2 LEU 21 - HA THR 67 far 0 99 0 - 8.6-9.3 HB3 LEU 21 - HA THR 67 far 0 99 0 - 8.6-9.6 HG13 ILE 27 - HA THR 67 far 0 100 0 - 8.8-11.1 Violated in 7 structures by 0.03 A. Peak 6097 from cnoeabs.peaks (0.97, 5.75, 59.23 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 66 + HA THR 67 OK 99 99 100 100 4.0-4.2 4.4=98, 309/3.0=86...(22) QG1 VAL 95 + HA THR 67 OK 73 95 90 85 5.2-6.0 6912/4706=32...(9) QD1 ILE 27 - HA THR 67 far 0 85 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 6098 from cnoeabs.peaks (0.85, 5.75, 59.23 ppm; 5.10 A): 5 out of 7 assignments used, quality = 1.00: QG1 VAL 30 + HA THR 67 OK 93 97 100 95 4.7-5.4 5110/6158=44...(13) QG1 VAL 18 + HA THR 67 OK 84 85 100 99 5.1-6.0 2.1/6106=88, 3.9/4698=75...(6) QD1 ILE 51 + HA THR 67 OK 79 81 100 98 6.1-6.6 5760/6155=54...(10) QG2 ILE 16 + HA THR 67 OK 79 81 100 98 5.9-6.3 4.0/4612=63...(10) QG2 VAL 30 + HA THR 67 OK 49 100 65 76 6.0-6.8 5107/6155=33...(7) QG2 ILE 80 - HA THR 67 far 0 99 0 - 8.0-9.3 QD2 LEU 62 - HA THR 67 far 0 95 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6101 from cnoeabs.peaks (0.96, 1.45, 22.14 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 66 + QG2 THR 67 OK 100 100 100 100 3.8-4.5 309/3026=81, 2.1/6023=73...(23) QG1 VAL 95 + QG2 THR 67 OK 38 89 50 86 5.7-6.4 4708/4711=30...(9) QD1 ILE 27 - QG2 THR 67 far 5 92 5 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 6106 from cnoeabs.peaks (0.68, 5.75, 59.23 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + HA THR 67 OK 100 100 100 100 3.0-4.3 4706=82, 636/4698=72...(16) Violated in 0 structures by 0.00 A. Peak 6107 from cnoeabs.peaks (0.30, 5.75, 59.23 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + HA THR 67 OK 100 100 100 100 3.2-3.8 909/311=77, 6155=70...(22) QD1 LEU 21 + HA THR 67 OK 82 92 100 89 4.7-5.5 4821/4.4=48, 6105/3.0=24...(13) Violated in 0 structures by 0.00 A. Peak 6110 from cnoeabs.peaks (0.29, 1.45, 22.14 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 68 + QG2 THR 67 OK 100 100 100 100 4.8-5.1 909/313=81, 6155/3027=67...(21) QD1 LEU 21 + QG2 THR 67 OK 92 97 100 95 5.0-5.9 4821/6101=47...(12) Violated in 0 structures by 0.00 A. Peak 6116 from cnoeabs.peaks (1.01, 4.25, 61.01 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HG12 ILE 51 + HA VAL 68 OK 100 100 100 100 1.9-2.4 5719=73, 6134/3.2=62...(27) Violated in 0 structures by 0.00 A. Peak 6117 from cnoeabs.peaks (0.86, 4.25, 61.01 ppm; 3.84 A): 2 out of 9 assignments used, quality = 0.99: QD1 ILE 51 + HA VAL 68 OK 97 97 100 100 3.4-3.8 2.1/6116=68, 5760/3.2=60...(27) QG1 VAL 30 + HA VAL 68 OK 72 81 100 89 3.9-4.6 5110/3.2=31, ~6130=25...(17) QG2 VAL 30 - HA VAL 68 far 0 92 0 - 5.8-6.6 QG1 VAL 18 - HA VAL 68 far 0 99 0 - 7.0-7.8 QG2 ILE 37 - HA VAL 68 far 0 95 0 - 8.5-10.0 QG2 ILE 39 - HA VAL 68 far 0 73 0 - 9.4-10.0 QG2 THR 42 - HA VAL 68 far 0 95 0 - 9.8-10.4 QG2 ILE 80 - HA VAL 68 far 0 87 0 - 9.8-11.1 QD2 LEU 62 - HA VAL 68 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6118 from cnoeabs.peaks (0.71, 4.25, 61.01 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 51 + HA VAL 68 OK 100 100 100 100 2.5-3.7 5717=95, 6123/3.2=80...(32) Violated in 0 structures by 0.00 A. Peak 6119 from cnoeabs.peaks (1.46, 4.25, 61.01 ppm; 4.09 A): 4 out of 6 assignments used, quality = 1.00: HB ILE 51 + HA VAL 68 OK 100 100 100 100 4.4-5.0 3.0/7115=70, 2.1/6118=66...(31) QG2 THR 67 + HA VAL 68 OK 99 100 100 100 5.2-5.6 313/3.0=71, 3027/6074=43...(17) HG13 ILE 51 + HA VAL 68 OK 76 76 100 100 2.0-3.8 1.8/6116=81, 2.1/5722=60...(28) QB ALA 31 + HA VAL 68 OK 74 99 80 93 5.1-5.8 5102/3.2=42...(12) HB2 LYS 41 - HA VAL 68 far 0 95 0 - 7.6-8.4 HG12 ILE 80 - HA VAL 68 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 6120 from cnoeabs.peaks (1.23, 1.35, 34.59 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.96: HG13 ILE 16 + HB VAL 68 OK 96 97 100 100 2.1-2.7 2.1/7057=78, 6126/2.1=65...(13) Violated in 0 structures by 0.00 A. Peak 6121 from cnoeabs.peaks (0.83, 1.35, 34.59 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 16 + HB VAL 68 OK 100 100 100 100 4.0-5.0 1302/7057=77...(15) QG1 VAL 30 + HB VAL 68 OK 97 99 100 98 3.9-4.5 5110/2.1=64, ~6130=42...(14) QG2 ILE 40 + HB VAL 68 OK 87 87 100 100 4.5-5.6 5451/2.1=79, 5450/2.1=55...(15) QG2 VAL 30 - HB VAL 68 far 0 95 0 - 6.3-6.9 QG2 ILE 37 - HB VAL 68 far 0 92 0 - 6.5-7.7 QG2 ILE 80 - HB VAL 68 far 0 97 0 - 7.5-8.9 QG2 VAL 25 - HB VAL 68 far 0 90 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 6122 from cnoeabs.peaks (0.69, 1.35, 34.59 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 18 + HB VAL 68 OK 93 93 100 100 3.2-4.1 4598/7057=84...(15) Violated in 0 structures by 0.00 A. Peak 6123 from cnoeabs.peaks (0.71, 0.29, 19.51 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.98: QG2 ILE 51 + QG2 VAL 68 OK 98 98 100 100 2.0-3.0 2524/5760=45, 5753=45...(41) QG2 ILE 93 - QG2 VAL 68 far 0 96 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 6124 from cnoeabs.peaks (0.85, 0.29, 19.51 ppm; 2.74 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 30 + QG2 VAL 68 OK 88 99 100 88 3.6-4.0 5107=27, 5051/6123=20...(23) QG1 VAL 30 + QG2 VAL 68 OK 87 96 100 91 1.8-2.1 5109=26, 6133/2.1=23...(30) QD1 ILE 51 + QG2 VAL 68 OK 84 85 100 99 2.3-3.0 5760=42, 3.2/6123=35...(34) QG1 VAL 18 + QG2 VAL 68 OK 20 89 35 65 3.8-4.7 4716=15, ~6122=15...(12) QG2 ILE 16 - QG2 VAL 68 far 0 76 0 - 5.0-5.7 QG2 ILE 37 - QG2 VAL 68 far 0 100 0 - 6.3-7.4 QG2 ILE 80 - QG2 VAL 68 far 0 98 0 - 7.1-8.2 QD2 LEU 62 - QG2 VAL 68 far 0 92 0 - 7.9-8.8 QG2 THR 42 - QG2 VAL 68 far 0 78 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6125 from cnoeabs.peaks (0.99, 0.29, 19.51 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.91: HG12 ILE 51 + QG2 VAL 68 OK 71 71 100 100 1.9-3.4 2.1/5760=64, 3.2/6123=54...(24) QG1 VAL 95 + QG2 VAL 68 OK 70 96 90 81 4.3-5.1 6901/2.1=44...(14) QD1 LEU 62 - QG2 VAL 68 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 6126 from cnoeabs.peaks (1.23, 0.29, 19.51 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.92: HG13 ILE 16 + QG2 VAL 68 OK 92 92 100 100 2.9-3.9 6120/2.1=74, 6135/2.1=61...(14) Violated in 0 structures by 0.00 A. Peak 6127 from cnoeabs.peaks (1.17, 0.29, 19.51 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 15 + QG2 VAL 68 OK 95 96 100 100 4.4-5.0 6136/2.1=72, 6112/909=72...(13) HG13 ILE 27 - QG2 VAL 68 far 10 99 10 - 5.6-8.1 HB3 LEU 21 - QG2 VAL 68 far 0 93 0 - 6.4-7.5 HB2 LEU 21 - QG2 VAL 68 far 0 96 0 - 6.6-7.6 HG13 ILE 37 - QG2 VAL 68 far 0 97 0 - 7.1-9.2 HB3 LYS 41 - QG2 VAL 68 far 0 65 0 - 7.4-8.0 Violated in 20 structures by 0.47 A. Peak 6128 from cnoeabs.peaks (1.46, 0.29, 19.51 ppm; 3.71 A): 4 out of 7 assignments used, quality = 1.00: HB ILE 51 + QG2 VAL 68 OK 100 100 100 100 3.9-4.9 2.1/6123=83, 3.2/5760=58...(32) QG2 THR 67 + QG2 VAL 68 OK 99 100 100 99 4.8-5.1 313/909=55, 4570/6127=42...(21) QB ALA 31 + QG2 VAL 68 OK 97 99 100 98 3.9-4.7 5090/5760=39...(20) HG13 ILE 51 + QG2 VAL 68 OK 76 76 100 100 2.0-4.3 2.1/5760=76, 1.8/5755=66...(28) HG12 ILE 80 - QG2 VAL 68 far 0 100 0 - 6.8-8.0 HB2 LYS 41 - QG2 VAL 68 far 0 95 0 - 8.3-9.1 HG3 LYS 94 - QG2 VAL 68 far 0 92 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 6129 from cnoeabs.peaks (1.65, 0.29, 19.51 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.98: HB VAL 18 + QG2 VAL 68 OK 91 93 100 97 3.4-4.2 ~6122=44, ~4726=39...(18) QB ALA 79 + QG2 VAL 68 OK 84 89 100 94 4.5-5.5 4681/6152=61...(13) HG12 ILE 40 - QG2 VAL 68 poor 19 97 20 - 5.5-6.3 HB2 MET 50 - QG2 VAL 68 far 0 100 0 - 6.5-7.2 HG12 ILE 27 - QG2 VAL 68 far 0 99 0 - 6.9-8.0 HG3 GLN 19 - QG2 VAL 68 far 0 100 0 - 7.8-10.2 HD3 LYS 41 - QG2 VAL 68 far 0 71 0 - 8.0-10.3 HD2 LYS 41 - QG2 VAL 68 far 0 71 0 - 9.2-11.1 HD2 LYS 94 - QG2 VAL 68 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6130 from cnoeabs.peaks (2.20, 0.29, 19.51 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.97: HB VAL 30 + QG2 VAL 68 OK 97 97 100 100 3.1-4.0 5732/6123=85, ~5110=56...(20) HB2 PRO 49 - QG2 VAL 68 far 4 89 5 - 6.4-7.2 HB2 PHE 88 - QG2 VAL 68 far 0 68 0 - 7.7-9.0 HB3 GLN 48 - QG2 VAL 68 far 0 99 0 - 8.6-9.7 HG2 GLU 65 - QG2 VAL 68 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6131 from cnoeabs.peaks (0.54, 0.01, 20.65 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 40 + QG1 VAL 68 OK 100 100 100 100 2.2-2.9 2.1/6132=80, 5453=73...(16) Violated in 0 structures by 0.00 A. Peak 6132 from cnoeabs.peaks (0.76, 0.01, 20.65 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 40 + QG1 VAL 68 OK 97 97 100 100 2.0-2.8 5455=95, 2.1/6131=48...(27) QD1 ILE 93 - QG1 VAL 68 far 0 63 0 - 7.1-7.8 QD1 LEU 53 - QG1 VAL 68 far 0 98 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6133 from cnoeabs.peaks (0.84, 0.01, 20.65 ppm; 2.84 A): 3 out of 10 assignments used, quality = 0.98: QG1 VAL 30 + QG1 VAL 68 OK 90 100 100 90 2.6-3.6 5070/4685=24, 5110=21...(26) QD1 ILE 51 + QG1 VAL 68 OK 62 63 100 99 2.1-3.1 2.1/6134=45, 2.1/5758=31...(31) QG2 ILE 40 + QG1 VAL 68 OK 61 63 100 97 2.3-2.9 3.3/6132=39, 5451=38...(25) QG2 ILE 16 - QG1 VAL 68 far 5 93 5 - 4.1-5.4 QG2 VAL 30 - QG1 VAL 68 far 0 100 0 - 4.9-5.8 QG2 ILE 37 - QG1 VAL 68 far 0 100 0 - 5.1-6.4 QG1 VAL 18 - QG1 VAL 68 far 0 68 0 - 5.6-6.5 QG2 VAL 25 - QG1 VAL 68 far 0 68 0 - 6.6-8.1 QG2 ILE 80 - QG1 VAL 68 far 0 100 0 - 7.5-8.8 QD2 LEU 62 - QG1 VAL 68 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6134 from cnoeabs.peaks (1.02, 0.01, 20.65 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 51 + QG1 VAL 68 OK 100 100 100 100 1.9-3.2 5756=70, 2.1/5761=66...(27) QD1 LEU 62 - QG1 VAL 68 far 0 81 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6135 from cnoeabs.peaks (1.25, 0.01, 20.65 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.60: HG13 ILE 16 + QG1 VAL 68 OK 60 60 100 100 3.4-4.2 2.1/4596=75, 6126/2.1=60...(15) QB ALA 98 - QG1 VAL 68 far 0 85 0 - 5.9-6.6 HG3 LYS 35 - QG1 VAL 68 far 0 85 0 - 8.2-8.9 QG2 THR 26 - QG1 VAL 68 far 0 87 0 - 9.2-10.3 Violated in 11 structures by 0.03 A. Peak 6136 from cnoeabs.peaks (1.16, 0.01, 20.65 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.98: QG2 THR 15 + QG1 VAL 68 OK 98 99 100 100 4.2-4.9 6127/2.1=72, 6112/4.0=58...(12) HG13 ILE 37 - QG1 VAL 68 far 0 93 0 - 6.4-8.7 HG13 ILE 27 - QG1 VAL 68 far 0 100 0 - 6.5-9.0 HB3 LEU 21 - QG1 VAL 68 far 0 97 0 - 8.5-10.1 HB2 LEU 21 - QG1 VAL 68 far 0 99 0 - 9.0-10.0 Violated in 18 structures by 0.33 A. Peak 6137 from cnoeabs.peaks (1.45, 0.01, 20.65 ppm; 3.42 A): 3 out of 6 assignments used, quality = 1.00: HG13 ILE 51 + QG1 VAL 68 OK 93 93 100 100 2.5-4.0 1.8/6134=70, 2.1/5761=65...(29) QB ALA 31 + QG1 VAL 68 OK 88 90 100 97 3.0-4.0 5091/5455=51...(20) HB ILE 51 + QG1 VAL 68 OK 54 97 55 100 4.4-5.7 3.0/6134=52, 3.2/5761=49...(32) HB2 LYS 41 - QG1 VAL 68 far 0 78 0 - 6.1-7.2 QG2 THR 67 - QG1 VAL 68 far 0 100 0 - 6.2-6.3 HG12 ILE 80 - QG1 VAL 68 far 0 100 0 - 6.2-8.3 Violated in 3 structures by 0.01 A. Peak 6138 from cnoeabs.peaks (1.64, 0.01, 20.65 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: HG12 ILE 40 + QG1 VAL 68 OK 100 100 100 100 3.5-4.3 2.1/6132=85, 1.8/6131=79...(20) QB ALA 79 + QG1 VAL 68 OK 60 68 95 93 3.8-5.3 4775/4780=46...(12) HB2 MET 50 + QG1 VAL 68 OK 41 99 55 76 4.7-5.7 6179/318=42...(4) HD3 LYS 41 - QG1 VAL 68 far 0 90 0 - 5.6-8.5 HB VAL 18 - QG1 VAL 68 far 0 100 0 - 6.0-6.7 HD2 LYS 41 - QG1 VAL 68 far 0 90 0 - 7.0-9.1 HG12 ILE 27 - QG1 VAL 68 far 0 90 0 - 7.8-9.3 Violated in 8 structures by 0.03 A. Peak 6139 from cnoeabs.peaks (2.22, 0.01, 20.65 ppm; 5.43 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 49 + QG1 VAL 68 OK 100 100 100 100 4.8-5.9 5438/5451=93...(8) HB VAL 30 + QG1 VAL 68 OK 57 57 100 100 4.2-5.4 2.1/5110=87, 6130/2.1=61...(18) HB3 GLN 48 - QG1 VAL 68 far 0 65 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6140 from cnoeabs.peaks (2.78, 0.29, 19.51 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 34 + QG2 VAL 68 OK 99 99 100 100 3.0-4.1 2.4/6152=89, 5218/2.1=85...(24) HB3 PHE 70 - QG2 VAL 68 far 0 100 0 - 6.7-7.5 HB2 ASP 32 - QG2 VAL 68 far 0 78 0 - 7.8-8.4 HB3 ASP 84 - QG2 VAL 68 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 6141 from cnoeabs.peaks (3.41, 0.29, 19.51 ppm; 5.33 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 34 + QG2 VAL 68 OK 100 100 100 100 3.5-4.7 2.4/6152=95, 5220/2.1=93...(21) HB2 PHE 83 - QG2 VAL 68 far 0 92 0 - 6.9-8.9 HA ILE 80 - QG2 VAL 68 far 0 100 0 - 7.0-8.5 HB2 PHE 70 - QG2 VAL 68 far 0 78 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 6142 from cnoeabs.peaks (3.62, 4.25, 61.01 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.98: HB3 SER 69 + HA VAL 68 OK 98 99 100 99 4.6-5.1 914/315=94, ~6202=45...(5) HA ALA 76 - HA VAL 68 far 0 76 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6146 from cnoeabs.peaks (3.90, 0.01, 20.65 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 31 + QG1 VAL 68 OK 100 100 100 100 2.7-3.6 5426/5455=95, 5101=92...(18) HB3 SER 75 - QG1 VAL 68 poor 16 97 25 68 5.4-8.0 6350/6161=44...(5) HA2 GLY 38 - QG1 VAL 68 far 0 71 0 - 7.9-8.8 HD3 PRO 73 - QG1 VAL 68 far 0 92 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 6147 from cnoeabs.peaks (3.79, 0.01, 20.65 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 40 + QG1 VAL 68 OK 100 100 100 100 4.0-4.6 5448=88, 3.2/5451=82...(14) HA LYS 77 - QG1 VAL 68 far 0 100 0 - 8.0-9.3 Violated in 2 structures by 0.00 A. Peak 6148 from cnoeabs.peaks (3.42, 0.01, 20.65 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 34 + QG1 VAL 68 OK 100 100 100 100 2.4-4.0 5220=81, 1.8/5218=68...(23) HB2 PHE 70 + QG1 VAL 68 OK 86 89 100 97 4.7-5.4 2.5/6161=61, 4.1/6234=38...(10) HA ILE 80 - QG1 VAL 68 far 0 100 0 - 7.1-9.0 HB2 PHE 83 - QG1 VAL 68 far 0 97 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 6149 from cnoeabs.peaks (2.78, 0.01, 20.65 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 34 + QG1 VAL 68 OK 99 99 100 100 2.7-3.5 5218=77, 5202/5455=68...(24) HB3 PHE 70 + QG1 VAL 68 OK 96 100 100 96 4.3-5.0 2.5/6161=59, 918/6234=42...(8) HB2 ASP 32 - QG1 VAL 68 far 0 78 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 6151 from cnoeabs.peaks (5.23, 0.01, 20.65 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HA SER 69 + QG1 VAL 68 OK 100 100 100 100 3.7-4.0 6197=88, 3.0/318=87...(14) HD1 TRP 82 - QG1 VAL 68 far 0 68 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 6152 from cnoeabs.peaks (7.42, 0.29, 19.51 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 34 + QG2 VAL 68 OK 99 99 100 100 2.1-3.4 4685/2.1=67, 2.4/6140=48...(25) H ALA 76 - QG2 VAL 68 far 0 81 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6153 from cnoeabs.peaks (6.98, 0.29, 19.51 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.98: QE PHE 70 + QG2 VAL 68 OK 95 95 100 100 3.2-4.2 6160/2.1=64, ~4780=59...(21) QE PHE 83 + QG2 VAL 68 OK 49 100 60 81 4.8-6.8 4812/6152=25...(13) HZ PHE 88 + QG2 VAL 68 OK 21 100 30 70 5.6-7.3 4850/5104=24...(10) HD21 ASN 52 - QG2 VAL 68 far 15 100 15 - 5.3-8.8 HE22 GLN 19 - QG2 VAL 68 far 0 63 0 - 6.8-11.1 HE22 GLN 48 - QG2 VAL 68 far 0 100 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 6154 from cnoeabs.peaks (6.87, 0.29, 19.51 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 34 + QG2 VAL 68 OK 97 97 100 100 1.9-3.8 2.2/6152=72, ~4685=43...(21) HZ PHE 34 + QG2 VAL 68 OK 75 81 100 92 3.4-4.6 3.8/6152=51, 5.8/6140=25...(16) QE TYR 54 - QG2 VAL 68 far 0 81 0 - 6.8-7.5 H VAL 25 - QG2 VAL 68 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6155 from cnoeabs.peaks (5.75, 0.29, 19.51 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + QG2 VAL 68 OK 100 100 100 100 3.2-3.8 311/909=88, 3.0/6170=59...(22) Violated in 0 structures by 0.00 A. Peak 6156 from cnoeabs.peaks (5.57, 0.29, 19.51 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.92: HA ALA 66 + QG2 VAL 68 OK 80 81 100 99 5.4-5.9 3.6/6170=71...(10) HA THR 15 + QG2 VAL 68 OK 60 60 100 100 5.7-6.0 3.2/6127=85, 6164/909=76...(8) Violated in 0 structures by 0.00 A. Peak 6157 from cnoeabs.peaks (5.54, 0.01, 20.65 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: HA THR 15 + QG1 VAL 68 OK 100 100 100 100 4.4-5.0 3.2/6136=86, 22/4572=81...(11) HA GLU 65 - QG1 VAL 68 far 0 71 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 6158 from cnoeabs.peaks (5.75, 0.01, 20.65 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: HA THR 67 + QG1 VAL 68 OK 100 100 100 100 5.4-5.5 311/4.0=92, 6155/2.1=92...(17) Violated in 19 structures by 0.03 A. Peak 6159 from cnoeabs.peaks (6.84, 0.01, 20.65 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.93: HZ PHE 70 + QG1 VAL 68 OK 93 93 100 100 2.4-4.0 4780=84, 2.2/6160=54...(22) QE TYR 54 - QG1 VAL 68 far 0 97 0 - 8.5-9.2 Violated in 1 structures by 0.00 A. Peak 6160 from cnoeabs.peaks (6.97, 0.01, 20.65 ppm; 3.87 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 70 + QG1 VAL 68 OK 100 100 100 100 2.3-2.6 2.2/4780=67, 2.2/6161=55...(28) QE PHE 83 + QG1 VAL 68 OK 33 96 40 86 4.3-7.0 4838/4596=24...(14) HD21 ASN 52 - QG1 VAL 68 far 0 93 0 - 5.8-9.7 HZ PHE 83 - QG1 VAL 68 far 0 73 0 - 6.0-8.8 QE PHE 88 - QG1 VAL 68 far 0 76 0 - 6.4-8.0 HZ PHE 88 - QG1 VAL 68 far 0 99 0 - 7.2-9.1 HE22 GLN 48 - QG1 VAL 68 far 0 99 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 6161 from cnoeabs.peaks (7.06, 0.01, 20.65 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 70 + QG1 VAL 68 OK 95 95 100 100 2.5-3.3 5403/5455=66...(22) Violated in 0 structures by 0.00 A. Peak 6162 from cnoeabs.peaks (7.44, 0.01, 20.65 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 34 + QG1 VAL 68 OK 99 99 100 100 2.0-4.1 4685=98, 6152/2.1=67...(24) H ALA 76 - QG1 VAL 68 far 0 99 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 6163 from cnoeabs.peaks (6.99, 1.35, 34.59 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.93: QE PHE 70 + HB VAL 68 OK 89 89 100 100 1.9-3.2 ~4780=66, 4631/6120=65...(17) QE PHE 83 + HB VAL 68 OK 37 100 45 83 5.6-8.1 4838/7057=41...(7) HD21 ASN 52 - HB VAL 68 far 0 100 0 - 6.7-11.2 QE PHE 17 - HB VAL 68 far 0 60 0 - 8.5-9.7 HE22 GLN 19 - HB VAL 68 far 0 73 0 - 8.8-14.9 HZ PHE 88 - HB VAL 68 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 6168 from cnoeabs.peaks (8.81, 1.35, 34.59 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: H ILE 16 + HB VAL 68 OK 100 100 100 100 3.4-3.9 7169=100, 4637/908=80...(10) Violated in 0 structures by 0.00 A. Peak 6169 from cnoeabs.peaks (8.37, 0.29, 19.51 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: H ASN 52 + QG2 VAL 68 OK 100 100 100 100 3.9-4.9 5766=97, 231/6123=89...(15) H LYS 35 + QG2 VAL 68 OK 27 78 35 97 6.0-6.8 4.3/6152=60, 4.2/6140=50...(7) H LYS 94 - QG2 VAL 68 far 0 95 0 - 8.2-9.3 H ASN 14 - QG2 VAL 68 far 0 76 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6170 from cnoeabs.peaks (8.43, 0.29, 19.51 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H THR 67 + QG2 VAL 68 OK 100 100 100 100 4.2-4.6 3.0/6155=72, 310/909=69...(16) H ASP 71 - QG2 VAL 68 far 0 87 0 - 8.0-8.5 H THR 15 - QG2 VAL 68 far 0 76 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 6171 from cnoeabs.peaks (8.70, 0.29, 19.51 ppm; 5.61 A): 3 out of 4 assignments used, quality = 1.00: H ALA 31 + QG2 VAL 68 OK 99 99 100 100 4.1-4.9 5708/5760=91...(17) H GLN 19 + QG2 VAL 68 OK 41 65 80 78 6.2-7.4 4.3/6129=38, 4.1/4716=25...(7) H LYS 41 + QG2 VAL 68 OK 38 83 50 93 6.8-7.4 5456/2.1=72, 4.1/5450=71 H ILE 40 - QG2 VAL 68 far 0 93 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 6172 from cnoeabs.peaks (8.82, 0.29, 19.51 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H ILE 16 + QG2 VAL 68 OK 100 100 100 100 4.4-4.9 7169/2.1=97, 4637/909=84...(11) H GLU 28 - QG2 VAL 68 far 0 89 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6173 from cnoeabs.peaks (8.93, 0.29, 19.51 ppm; 5.16 A): 4 out of 4 assignments used, quality = 1.00: H VAL 18 + QG2 VAL 68 OK 100 100 100 100 3.7-5.2 4698/6155=67...(16) H ALA 66 + QG2 VAL 68 OK 91 95 100 96 5.4-5.9 4.6/6170=55, 2.9/6029=43...(13) H PHE 70 + QG2 VAL 68 OK 59 60 100 98 5.8-6.4 4.6/317=67, 6234/2.1=43...(11) H SER 96 + QG2 VAL 68 OK 24 100 40 61 6.4-7.5 451/6125=44...(4) Violated in 0 structures by 0.00 A. Peak 6174 from cnoeabs.peaks (8.38, 0.01, 20.65 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: H ASN 52 + QG1 VAL 68 OK 97 97 100 100 5.1-6.4 5767=96, 5766/2.1=89...(11) H ASN 14 - QG1 VAL 68 far 0 93 0 - 8.0-8.9 Violated in 11 structures by 0.39 A. Peak 6175 from cnoeabs.peaks (8.69, 0.01, 20.65 ppm; 4.56 A): 3 out of 3 assignments used, quality = 1.00: H LYS 41 + QG1 VAL 68 OK 97 97 100 100 4.4-5.1 170/5451=81, 5456=70...(10) H ALA 31 + QG1 VAL 68 OK 88 89 100 99 4.2-5.4 3.0/5101=58, 2.9/5102=56...(12) H ILE 40 + QG1 VAL 68 OK 55 73 75 100 5.5-6.2 4.0/5451=69, 3.0/6147=65...(7) Violated in 0 structures by 0.00 A. Peak 6176 from cnoeabs.peaks (8.82, 0.01, 20.65 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: H ILE 16 + QG1 VAL 68 OK 100 100 100 100 4.0-4.6 4572=100, 7169/2.1=97...(15) H GLU 28 - QG1 VAL 68 far 0 89 0 - 7.6-8.8 H ASN 43 - QG1 VAL 68 far 0 97 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 6177 from cnoeabs.peaks (8.94, 0.01, 20.65 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.96: H PHE 70 + QG1 VAL 68 OK 85 85 100 100 3.3-3.9 6234=81, 4.6/318=79...(18) H VAL 18 + QG1 VAL 68 OK 73 99 75 99 6.3-7.4 636/4726=70, 4684/4.0=64...(6) H SER 96 - QG1 VAL 68 far 0 92 0 - 7.7-8.8 H ALA 66 - QG1 VAL 68 far 0 76 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 6183 from cnoeabs.peaks (1.62, 5.24, 57.27 ppm; 4.97 A): 3 out of 5 assignments used, quality = 0.98: QB ALA 76 + HA SER 69 OK 87 90 100 96 4.2-5.0 4577/6211=61...(6) HD3 LYS 41 + HA SER 69 OK 63 97 75 86 4.0-8.1 7085/3.0=36, ~7184=34...(7) HD2 LYS 41 + HA SER 69 OK 62 97 75 85 5.4-8.6 ~7184=34, 7085/3.0=30...(7) HG12 ILE 40 - HA SER 69 far 0 73 0 - 7.5-7.9 HB VAL 18 - HA SER 69 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6184 from cnoeabs.peaks (1.16, 5.24, 57.27 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 15 + HA SER 69 OK 100 100 100 100 2.6-3.2 4551=93, 3.2/6204=66...(16) Violated in 0 structures by 0.00 A. Peak 6185 from cnoeabs.peaks (2.39, 3.70, 64.22 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 50 + HB2 SER 69 OK 99 99 100 100 5.4-5.9 5688/1.8=88, 1.8/6186=76...(17) HB3 ASP 71 - HB2 SER 69 far 0 97 0 - 7.5-9.0 Violated in 20 structures by 0.70 A. Peak 6186 from cnoeabs.peaks (2.28, 3.70, 64.22 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 50 + HB2 SER 69 OK 100 100 100 100 5.5-6.1 5682/1.8=90, 1.8/6185=85...(15) HB3 PRO 73 - HB2 SER 69 far 0 76 0 - 8.9-11.3 Violated in 20 structures by 0.55 A. Peak 6187 from cnoeabs.peaks (2.03, 3.70, 64.22 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HB3 MET 50 + HB2 SER 69 OK 100 100 100 100 3.4-4.2 5678/1.8=78, ~5676=52...(14) QE MET 50 + HB2 SER 69 OK 88 100 90 98 2.1-5.4 5693/1.8=63, 3.3/6185=37...(14) HG2 PRO 49 - HB2 SER 69 far 0 71 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6188 from cnoeabs.peaks (1.64, 3.70, 64.22 ppm; 3.74 A): 3 out of 5 assignments used, quality = 0.99: HB2 MET 50 + HB2 SER 69 OK 96 97 100 100 3.5-3.8 5676/1.8=72, ~5678=51...(16) HD3 LYS 41 + HB2 SER 69 OK 64 95 75 90 3.6-6.5 3.8/6189=40, 6194/1.8=24...(13) HD2 LYS 41 + HB2 SER 69 OK 59 95 70 89 4.6-7.3 3.8/6189=40, 1.8/7085=24...(11) HG12 ILE 40 - HB2 SER 69 far 0 100 0 - 8.4-9.1 QB ALA 79 - HB2 SER 69 far 0 60 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 6189 from cnoeabs.peaks (1.47, 3.70, 64.22 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 41 + HB2 SER 69 OK 99 100 100 100 4.7-5.4 6195/1.8=78, ~7083=45...(14) QG2 THR 67 - HB2 SER 69 far 0 81 0 - 6.1-7.7 QB ALA 31 - HB2 SER 69 far 0 97 0 - 7.8-9.0 HB ILE 51 - HB2 SER 69 far 0 90 0 - 7.8-8.8 Violated in 20 structures by 0.68 A. Peak 6190 from cnoeabs.peaks (1.18, 3.70, 64.22 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.98: HB3 LYS 41 + HB2 SER 69 OK 94 95 100 100 3.7-4.5 1.8/6189=85, 7083/1.8=64...(14) QG2 THR 15 + HB2 SER 69 OK 68 68 100 99 2.6-4.0 3.2/4555=52, 4551/3.0=48...(10) Violated in 0 structures by 0.00 A. Peak 6191 from cnoeabs.peaks (2.38, 3.63, 64.22 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 50 + HB3 SER 69 OK 100 100 100 100 4.4-4.8 5688=96, 2.9/5678=85...(14) HB3 ASP 71 - HB3 SER 69 far 0 100 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 6192 from cnoeabs.peaks (2.27, 3.63, 64.22 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HG2 MET 50 + HB3 SER 69 OK 99 99 100 100 4.1-5.0 5682=95, 2.9/5678=90...(13) Violated in 0 structures by 0.00 A. Peak 6193 from cnoeabs.peaks (2.02, 3.63, 64.22 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: HB3 MET 50 + HB3 SER 69 OK 98 98 100 100 2.5-3.2 5678=97, 1.8/5676=72...(15) QE MET 50 + HB3 SER 69 OK 94 95 100 99 1.9-4.5 5693=50, 4.1/5678=43...(17) HG2 PRO 49 - HB3 SER 69 far 0 90 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 6194 from cnoeabs.peaks (1.64, 3.63, 64.22 ppm; 3.69 A): 3 out of 4 assignments used, quality = 0.99: HB2 MET 50 + HB3 SER 69 OK 92 92 100 100 1.9-2.2 5676=86, 1.8/5678=74...(16) HD3 LYS 41 + HB3 SER 69 OK 67 98 75 91 3.2-5.5 3.8/6195=40, 3.8/7083=32...(13) HD2 LYS 41 + HB3 SER 69 OK 48 98 55 90 4.5-6.5 3.8/6195=40, 3.8/7083=32...(11) HG12 ILE 40 - HB3 SER 69 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 6195 from cnoeabs.peaks (1.47, 3.63, 64.22 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 41 + HB3 SER 69 OK 100 100 100 100 3.4-4.1 6189/1.8=74, 1.8/7083=57...(16) QB ALA 31 - HB3 SER 69 far 0 99 0 - 6.4-7.8 HB ILE 51 - HB3 SER 69 far 0 96 0 - 6.8-7.6 QG2 THR 67 - HB3 SER 69 far 0 89 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 6196 from cnoeabs.peaks (1.17, 3.63, 64.22 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.98: QG2 THR 15 + HB3 SER 69 OK 94 95 100 100 3.9-4.9 4551/3.0=72, 4548/914=53...(11) HB3 LYS 41 + HB3 SER 69 OK 68 68 100 100 2.5-2.9 1.8/6195=87, ~6189=62...(17) HG13 ILE 27 - HB3 SER 69 far 0 98 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 6197 from cnoeabs.peaks (0.01, 5.24, 57.27 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 68 + HA SER 69 OK 99 99 100 100 3.7-4.0 6151=98, 318/3.0=89...(14) Violated in 0 structures by 0.00 A. Peak 6201 from cnoeabs.peaks (0.83, 3.70, 64.22 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.92: QG2 ILE 40 + HB2 SER 69 OK 92 92 100 100 4.8-5.5 6203/1.8=80, 6199/913=79...(12) QG2 ILE 16 - HB2 SER 69 far 10 100 10 - 6.2-7.5 QG1 VAL 30 - HB2 SER 69 far 0 97 0 - 8.1-9.2 QG2 ILE 37 - HB2 SER 69 far 0 87 0 - 9.8-10.9 QG2 VAL 30 - HB2 SER 69 far 0 90 0 - 9.9-11.2 Violated in 6 structures by 0.04 A. Peak 6202 from cnoeabs.peaks (0.02, 3.70, 64.22 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 68 + HB2 SER 69 OK 96 96 100 100 5.1-5.4 318/913=86, 6197/3.0=79...(8) Violated in 0 structures by 0.00 A. Peak 6203 from cnoeabs.peaks (0.83, 3.63, 64.22 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.97: QG2 ILE 40 + HB3 SER 69 OK 97 97 100 100 3.6-4.2 6201/1.8=81, 6199/914=80...(13) QG2 ILE 16 - HB3 SER 69 far 0 100 0 - 7.0-8.1 QG1 VAL 30 - HB3 SER 69 far 0 92 0 - 7.6-8.6 QG2 VAL 30 - HB3 SER 69 far 0 81 0 - 9.4-10.6 QG2 ILE 37 - HB3 SER 69 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6204 from cnoeabs.peaks (5.54, 5.24, 57.27 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: HA THR 15 + HA SER 69 OK 99 100 100 99 2.0-2.4 4552=75, 6218/320=44...(17) Violated in 0 structures by 0.00 A. Peak 6205 from cnoeabs.peaks (5.54, 3.70, 64.22 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA THR 15 + HB2 SER 69 OK 100 100 100 100 3.5-4.5 6204/3.0=99, 4555=98...(13) Violated in 0 structures by 0.00 A. Peak 6206 from cnoeabs.peaks (5.53, 3.63, 64.22 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.97: HA THR 15 + HB3 SER 69 OK 97 97 100 100 4.7-5.4 6204/3.0=91, 4555/1.8=84...(10) Violated in 1 structures by 0.00 A. Peak 6211 from cnoeabs.peaks (8.82, 5.24, 57.27 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: H ILE 16 + HA SER 69 OK 100 100 100 100 3.4-3.9 4561=84, 22/6204=80...(10) Violated in 0 structures by 0.00 A. Peak 6212 from cnoeabs.peaks (8.84, 3.70, 64.22 ppm; 5.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 6213 from cnoeabs.peaks (8.86, 3.63, 64.22 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.87: H MET 50 + HB3 SER 69 OK 87 87 100 100 3.8-4.2 4.0/5678=85, 4.0/5676=82...(9) Violated in 0 structures by 0.00 A. Peak 6214 from cnoeabs.peaks (8.68, 3.63, 64.22 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: H LYS 41 + HB3 SER 69 OK 100 100 100 100 3.8-4.3 768/6195=81, 769/7083=69...(11) H ALA 31 - HB3 SER 69 far 0 68 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6223 from cnoeabs.peaks (2.38, 3.44, 41.65 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 71 + HB2 PHE 70 OK 100 100 100 100 5.1-5.2 926/325=94, 6274=91...(9) HG2 PRO 73 - HB2 PHE 70 far 0 71 0 - 7.7-8.4 HB3 PRO 74 - HB2 PHE 70 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 6224 from cnoeabs.peaks (3.87, 3.44, 41.65 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.94: HB3 SER 75 + HB2 PHE 70 OK 94 95 100 99 2.3-4.2 1.8/6358=76, 6360=56...(13) HD3 PRO 73 - HB2 PHE 70 far 0 98 0 - 6.5-7.1 HA ALA 31 - HB2 PHE 70 far 0 85 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 6225 from cnoeabs.peaks (1.62, 3.44, 41.65 ppm; 4.98 A): 4 out of 4 assignments used, quality = 0.99: QB ALA 76 + HB2 PHE 70 OK 90 90 100 100 2.9-4.7 6393/2.5=83, 6374/1.8=75...(15) HG12 ILE 40 + HB2 PHE 70 OK 73 73 100 100 4.8-5.3 ~5403=59, ~5393=54...(16) HD3 LYS 41 + HB2 PHE 70 OK 56 97 75 77 4.9-9.1 6221/917=24, 6229/2.5=23...(10) HD2 LYS 41 + HB2 PHE 70 OK 48 97 70 71 5.5-9.0 ~6229=18, 6267/6276=17...(9) Violated in 0 structures by 0.00 A. Peak 6226 from cnoeabs.peaks (3.90, 2.78, 41.65 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.98: HB3 SER 75 + HB3 PHE 70 OK 97 97 100 100 3.1-5.3 6350/2.5=62, 6359=61...(13) HA2 GLY 85 + HB3 ASP 84 OK 48 92 55 95 5.2-6.3 7165/3.0=60, ~396=47...(5) HD3 PRO 73 - HB3 PHE 70 far 0 93 0 - 6.4-7.1 HA2 GLY 38 - HB3 PHE 70 far 0 68 0 - 8.0-8.8 HA ALA 31 - HB3 PHE 70 far 0 100 0 - 8.7-9.5 Violated in 4 structures by 0.02 A. Peak 6228 from cnoeabs.peaks (1.61, 2.78, 41.65 ppm; 4.77 A): 4 out of 6 assignments used, quality = 0.99: QB ALA 76 + HB3 PHE 70 OK 97 97 100 100 1.9-3.4 6374=95, 6393/2.5=87...(14) HG12 ILE 40 + HB3 PHE 70 OK 48 60 80 100 6.0-6.3 ~5403=55, ~5393=50...(13) HD3 LYS 41 + HB3 PHE 70 OK 43 92 75 62 4.9-9.4 6221/918=23, 6229/2.5=23...(6) HD2 LYS 41 + HB3 PHE 70 OK 31 92 60 56 5.2-9.2 ~6229=17, 6221/918=16...(6) HB VAL 18 - HB3 ASP 84 far 0 65 0 - 8.9-11.5 QB ALA 76 - HB3 ASP 84 far 0 94 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 6229 from cnoeabs.peaks (1.61, 7.05, 131.38 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 76 + QD PHE 70 OK 99 99 100 100 2.0-3.4 6393=99, 2.1/6391=89...(21) HD3 LYS 41 + QD PHE 70 OK 45 84 75 71 5.3-9.2 5.8/5485=31, 6221/922=21...(10) HD2 LYS 41 - QD PHE 70 far 4 84 5 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 6230 from cnoeabs.peaks (1.66, 6.97, 130.95 ppm; 4.68 A): 4 out of 17 assignments used, quality = 1.00: QB ALA 79 + QE PHE 70 OK 97 97 100 100 2.3-3.1 4775/2.2=94...(28) HG12 ILE 40 + QE PHE 70 OK 86 86 100 100 3.2-4.4 5407=74, 1.8/5394=73...(19) QB ALA 79 + QE PHE 83 OK 73 73 100 100 2.0-3.0 4735/2.2=86, ~4799=63...(31) HB ILE 40 + QE PHE 70 OK 40 72 55 100 5.6-6.3 3.0/5394=60, 3.0/5407=58...(20) HB VAL 18 - QE PHE 88 far 8 52 15 - 5.5-7.7 HG12 ILE 40 - QE PHE 83 far 0 61 0 - 6.4-7.9 HB VAL 18 - QE PHE 70 far 0 80 0 - 6.6-7.6 QB ALA 79 - QE PHE 88 far 0 68 0 - 7.3-9.0 HB VAL 18 - QE PHE 83 far 0 56 0 - 7.7-9.0 HB2 MET 50 - QE PHE 70 far 0 98 0 - 7.9-8.8 HD3 LYS 35 - QE PHE 70 far 0 65 0 - 8.0-9.2 HD3 LYS 35 - QE PHE 88 far 0 41 0 - 8.1-9.9 HD3 LYS 35 - QE PHE 83 far 0 44 0 - 8.1-9.0 HB ILE 40 - QE PHE 83 far 0 50 0 - 8.4-9.9 HG12 ILE 27 - QE PHE 88 far 0 73 0 - 8.5-9.4 HG3 GLN 19 - QE PHE 88 far 0 67 0 - 9.4-11.7 HG12 ILE 40 - QE PHE 88 far 0 57 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6231 from cnoeabs.peaks (1.29, 6.97, 130.95 ppm; 5.61 A): 4 out of 10 assignments used, quality = 1.00: HG12 ILE 16 + QE PHE 70 OK 100 100 100 100 1.9-3.7 ~4779=83, 4628=79...(19) HG12 ILE 16 + QE PHE 83 OK 42 78 70 78 5.9-7.8 2.1/4838=42, ~4636=38...(5) QB ALA 98 + QE PHE 70 OK 39 70 100 56 5.8-6.9 6985/4613=25...(6) QG2 THR 26 + QE PHE 88 OK 22 42 100 53 5.8-6.9 4896/4861=29...(6) HG3 LYS 35 - QE PHE 70 far 7 70 10 - 7.0-8.4 HG13 ILE 39 - QE PHE 70 far 0 99 0 - 7.3-8.5 HG3 LYS 35 - QE PHE 83 far 0 48 0 - 7.5-7.8 HG12 ILE 16 - QE PHE 88 far 0 73 0 - 9.3-12.0 QB ALA 98 - QE PHE 83 far 0 48 0 - 9.4-10.9 HG3 LYS 35 - QE PHE 88 far 0 44 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6232 from cnoeabs.peaks (1.19, 6.97, 130.95 ppm; 5.23 A): 3 out of 8 assignments used, quality = 1.00: HG13 ILE 37 + QE PHE 70 OK 96 96 100 100 4.0-5.4 ~5308=60, ~4777=43...(22) HG13 ILE 37 + QE PHE 83 OK 72 72 100 100 2.0-3.4 7200/2.2=81, ~7201=69...(30) HG13 ILE 16 + QE PHE 70 OK 59 59 100 100 1.9-3.5 ~4779=76, 1.8/4628=75...(20) HG13 ILE 16 - QE PHE 83 poor 12 40 30 - 6.3-8.2 HB3 LYS 41 - QE PHE 70 far 0 99 0 - 7.3-8.3 HG13 ILE 27 - QE PHE 88 far 0 37 0 - 7.8-10.4 HG13 ILE 16 - QE PHE 88 far 0 37 0 - 8.4-11.2 HG13 ILE 37 - QE PHE 88 far 0 67 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 6236 from cnoeabs.peaks (1.10, 2.78, 41.65 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 95 + HB3 ASP 84 OK 99 99 100 100 3.5-4.9 6885/1.8=94, 6882/3.0=90...(18) QG2 THR 99 - HB3 PHE 70 far 0 85 0 - 7.2-12.0 QG2 VAL 95 - HB3 PHE 70 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6237 from cnoeabs.peaks (0.99, 2.78, 41.65 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 95 + HB3 ASP 84 OK 94 94 100 100 3.6-6.0 2.1/6880=89, 2.1/6236=83...(19) QG1 VAL 95 - HB3 PHE 70 far 0 97 0 - 7.6-8.7 HG12 ILE 51 - HB3 PHE 70 far 0 68 0 - 8.3-9.5 Violated in 19 structures by 0.49 A. Peak 6238 from cnoeabs.peaks (0.85, 2.78, 41.65 ppm; 4.07 A): 3 out of 10 assignments used, quality = 1.00: QG2 ILE 80 + HB3 ASP 84 OK 99 99 100 100 2.0-4.1 6518=99, 6519/1.8=82...(13) QG2 ILE 16 + HB3 PHE 70 OK 83 89 100 94 3.8-5.0 4625/2.5=43...(11) QG2 ILE 37 + HB3 PHE 70 OK 26 100 35 74 5.2-6.3 4625/2.5=23, 5301/5.8=22...(7) QG1 VAL 18 - HB3 ASP 84 far 0 73 0 - 6.1-8.3 QG2 ILE 16 - HB3 ASP 84 far 0 86 0 - 6.3-8.8 QD1 ILE 51 - HB3 PHE 70 far 0 71 0 - 8.0-8.7 QG2 ILE 37 - HB3 ASP 84 far 0 99 0 - 8.3-9.4 QG1 VAL 30 - HB3 PHE 70 far 0 99 0 - 8.5-9.3 QG2 ILE 80 - HB3 PHE 70 far 0 100 0 - 9.2-9.8 QG1 VAL 30 - HB3 ASP 84 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6239 from cnoeabs.peaks (0.84, 6.97, 130.95 ppm; 3.78 A): 8 out of 22 assignments used, quality = 1.00: QG2 ILE 16 + QE PHE 70 OK 98 98 100 100 2.0-4.0 4625/2.2=47...(26) QG2 ILE 37 + QE PHE 70 OK 95 96 100 99 2.0-3.4 4777/2.2=52, 5300=33...(27) QG2 ILE 40 + QE PHE 70 OK 77 77 100 100 4.5-5.1 3.2/5394=37, 3.2/5407=37...(24) QG2 ILE 37 + QE PHE 83 OK 72 72 100 100 3.5-4.3 4836/2.2=65, 4738/2.2=44...(37) QG1 VAL 30 + QE PHE 88 OK 71 73 100 98 2.8-4.8 2.1/5064=38, 3.2/4743=37...(24) QG2 VAL 30 + QE PHE 88 OK 68 69 100 99 2.2-3.6 5064=53, 3.2/4743=37...(27) QG2 VAL 25 + QE PHE 88 OK 52 54 100 97 1.9-2.6 2.1/4878=34, ~4890=28...(24) QG1 VAL 30 + QE PHE 70 OK 48 100 65 74 4.7-5.6 5110/6160=25...(15) QG1 VAL 30 - QE PHE 83 far 0 78 0 - 5.4-6.9 QG2 ILE 16 - QE PHE 83 far 0 75 0 - 6.2-7.3 QG2 ILE 80 - QE PHE 70 far 0 99 0 - 6.4-7.4 QG2 ILE 80 - QE PHE 83 far 0 76 0 - 7.0-7.5 QG2 VAL 30 - QE PHE 70 far 0 97 0 - 7.0-7.9 QG2 ILE 40 - QE PHE 83 far 0 54 0 - 7.2-8.6 QG2 VAL 30 - QE PHE 83 far 0 74 0 - 7.6-8.7 QD2 LEU 62 - QE PHE 88 far 0 73 0 - 7.6-8.3 QG2 ILE 40 - QE PHE 88 far 0 50 0 - 8.5-9.6 QG2 VAL 25 - QE PHE 83 far 0 58 0 - 8.9-10.0 QG2 VAL 25 - QE PHE 70 far 0 82 0 - 9.0-10.1 QG2 ILE 37 - QE PHE 88 far 0 67 0 - 9.4-10.7 QG2 ILE 16 - QE PHE 88 far 0 70 0 - 9.7-11.5 QG2 ILE 80 - QE PHE 88 far 0 71 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 6240 from cnoeabs.peaks (0.26, 6.97, 130.95 ppm; 4.50 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 16 + QE PHE 70 OK 100 100 100 100 1.9-2.3 4779/2.2=88, 4634/2.2=76...(35) QD1 ILE 16 + QE PHE 83 OK 74 78 100 95 3.7-5.0 4636/2.2=38, 4633=38...(19) QD1 LEU 21 + QE PHE 88 OK 48 48 100 100 3.0-5.1 ~4749=59, ~4853=48...(25) QD1 ILE 16 - QE PHE 88 far 0 73 0 - 6.9-8.6 QD1 LEU 21 - QE PHE 70 far 0 75 0 - 7.2-8.3 QD1 LEU 21 - QE PHE 83 far 0 52 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 6242 from cnoeabs.peaks (8.68, 4.41, 57.16 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: H LYS 41 + HA ASP 71 OK 100 100 100 100 3.4-4.3 769/6263=81, 3.0/6251=66...(21) H ILE 40 - HA ASP 71 far 3 60 5 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 6243 from cnoeabs.peaks (8.68, 2.59, 41.97 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: H LYS 41 + HB2 ASP 71 OK 100 100 100 100 4.5-5.4 5458/1.8=88, 6242/3.0=76...(14) Violated in 2 structures by 0.01 A. Peak 6244 from cnoeabs.peaks (8.68, 2.38, 41.97 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: H LYS 41 + HB3 ASP 71 OK 100 100 100 100 3.2-4.2 5458=99, 3.0/7081=80...(19) H ILE 40 + HB3 ASP 71 OK 60 60 100 100 3.9-5.1 3.8/6273=83, 4.4/6269=67...(12) Violated in 0 structures by 0.00 A. Peak 6245 from cnoeabs.peaks (8.12, 2.38, 41.97 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: H ILE 39 + HB3 ASP 71 OK 100 100 100 100 4.8-5.7 5351=100, 754/6269=91...(12) Violated in 16 structures by 0.24 A. Peak 6246 from cnoeabs.peaks (8.12, 2.59, 41.97 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: H ILE 39 + HB2 ASP 71 OK 100 100 100 100 3.9-4.9 5362=91, 754/6265=89...(10) Violated in 0 structures by 0.00 A. Peak 6247 from cnoeabs.peaks (4.83, 2.59, 41.97 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.94: HA PHE 70 + HB2 ASP 71 OK 94 95 100 100 4.8-4.9 324/925=83, 6280/333=68...(8) Violated in 20 structures by 0.20 A. Peak 6248 from cnoeabs.peaks (4.81, 2.38, 41.97 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 70 + HB3 ASP 71 OK 99 99 100 100 4.5-4.5 324/926=87, 3.0/6274=50...(11) Violated in 20 structures by 0.11 A. Peak 6249 from cnoeabs.peaks (4.07, 2.38, 41.97 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.98: HA LYS 41 + HB3 ASP 71 OK 90 90 100 100 2.7-3.6 7081=82, 3.0/5458=45...(21) HA ILE 39 + HB3 ASP 71 OK 80 95 85 100 4.6-5.6 3.2/6273=71, 3.0/6269=66...(18) HA3 GLY 38 - HB3 ASP 71 far 0 99 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 6250 from cnoeabs.peaks (4.06, 2.59, 41.97 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 41 + HB2 ASP 71 OK 100 100 100 100 4.5-5.3 7081/1.8=86, 6251/3.0=60...(20) HA ILE 39 + HB2 ASP 71 OK 65 65 100 100 4.8-5.7 3.0/6265=76, 3.2/5367=75...(15) HA3 GLY 38 - HB2 ASP 71 far 8 83 10 - 5.8-6.8 Violated in 9 structures by 0.05 A. Peak 6251 from cnoeabs.peaks (4.06, 4.41, 57.16 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 41 + HA ASP 71 OK 100 100 100 100 3.4-4.2 3.0/6263=86, 7081/3.0=74...(26) HA ILE 39 - HA ASP 71 far 0 65 0 - 6.9-7.7 HA3 GLY 38 - HA ASP 71 far 0 83 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 6259 from cnoeabs.peaks (3.08, 4.41, 57.16 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.98: HE3 LYS 41 + HA ASP 71 OK 95 96 100 100 3.5-4.9 5487=72, 1.8/5488=62...(18) HE2 LYS 41 + HA ASP 71 OK 57 57 100 99 4.1-4.9 1.8/5487=64, 3.8/6262=44...(18) Violated in 16 structures by 0.20 A. Peak 6260 from cnoeabs.peaks (1.62, 4.41, 57.16 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HA ASP 71 OK 100 100 100 100 2.0-5.0 3.0/6262=56, 3.0/5487=53...(31) HD2 LYS 41 + HA ASP 71 OK 100 100 100 100 1.9-4.4 3.0/6262=56, 3.0/5487=53...(30) QB ALA 76 - HA ASP 71 far 0 81 0 - 6.1-7.2 HB2 MET 50 - HA ASP 71 far 0 60 0 - 6.3-7.0 HG12 ILE 40 - HA ASP 71 far 0 85 0 - 6.8-7.9 Violated in 4 structures by 0.05 A. Peak 6261 from cnoeabs.peaks (1.49, 4.41, 57.16 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.96: HG3 LYS 41 + HA ASP 71 OK 89 89 100 100 1.9-3.0 1.8/6262=65, 3.0/6263=58...(29) HB2 LYS 41 + HA ASP 71 OK 67 78 85 100 4.5-5.3 1.8/6263=76, 3.0/6262=51...(31) QB ALA 31 - HA ASP 71 far 0 63 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 6262 from cnoeabs.peaks (1.39, 4.41, 57.16 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 41 + HA ASP 71 OK 100 100 100 100 2.4-4.1 5479=81, 3.0/6263=66...(29) Violated in 7 structures by 0.04 A. Peak 6263 from cnoeabs.peaks (1.20, 4.41, 57.16 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 41 + HA ASP 71 OK 100 100 100 100 3.4-4.5 3.0/6262=47, 6257/3.0=40...(29) Violated in 18 structures by 0.46 A. Peak 6264 from cnoeabs.peaks (0.90, 4.41, 57.16 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.92: QG2 ILE 39 + HA ASP 71 OK 92 92 100 100 4.3-5.0 5369=86, 6258/3.0=85...(23) QD1 ILE 39 - HA ASP 71 far 5 96 5 - 6.3-7.0 QG2 THR 42 - HA ASP 71 far 0 68 0 - 7.7-8.6 QD1 ILE 51 - HA ASP 71 far 0 60 0 - 9.1-9.9 Violated in 7 structures by 0.02 A. Peak 6265 from cnoeabs.peaks (1.82, 2.59, 41.97 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: HB ILE 39 + HB2 ASP 71 OK 100 100 100 100 2.4-3.2 5368=78, 6269/1.8=75...(18) HB2 PRO 74 - HB2 ASP 71 far 0 96 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 6266 from cnoeabs.peaks (1.69, 2.59, 41.97 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 39 + HB2 ASP 71 OK 99 99 100 100 4.7-5.4 2.9/6265=82, 3.2/5367=79...(14) HB ILE 40 - HB2 ASP 71 far 0 100 0 - 6.3-7.4 QB ALA 79 - HB2 ASP 71 far 0 87 0 - 8.7-9.4 Violated in 20 structures by 0.38 A. Peak 6267 from cnoeabs.peaks (1.62, 2.59, 41.97 ppm; 5.25 A): 3 out of 4 assignments used, quality = 0.98: HD2 LYS 41 + HB2 ASP 71 OK 88 97 90 100 4.9-6.8 3.0/7119=53, ~6262=50...(24) HD3 LYS 41 + HB2 ASP 71 OK 73 97 75 100 4.6-7.3 3.0/7119=53, ~6262=50...(24) HG12 ILE 40 + HB2 ASP 71 OK 55 73 85 87 6.0-7.2 4159/6243=41...(7) QB ALA 76 - HB2 ASP 71 poor 18 90 20 - 6.5-7.8 Violated in 5 structures by 0.08 A. Peak 6268 from cnoeabs.peaks (0.90, 2.59, 41.97 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 39 + HB2 ASP 71 OK 95 96 100 100 4.2-4.6 3.0/5367=49, 3.2/6265=45...(18) QG2 ILE 39 + HB2 ASP 71 OK 92 92 100 100 2.8-3.3 5367=73, 5356/1.8=66...(18) QG2 THR 42 - HB2 ASP 71 far 0 68 0 - 8.3-9.3 QD1 ILE 51 - HB2 ASP 71 far 0 60 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6269 from cnoeabs.peaks (1.83, 2.38, 41.97 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: HB ILE 39 + HB3 ASP 71 OK 99 99 100 100 3.0-3.9 2.1/6273=78, 5355=74...(18) HB ILE 37 - HB3 ASP 71 far 0 71 0 - 10.0-11.2 Violated in 8 structures by 0.04 A. Peak 6270 from cnoeabs.peaks (1.68, 2.38, 41.97 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.97: HG12 ILE 39 + HB3 ASP 71 OK 86 90 95 100 5.3-6.2 3.2/6273=87, 2.9/6269=84...(16) HB ILE 40 + HB3 ASP 71 OK 78 99 90 88 5.3-6.4 4157/5458=54...(7) HB2 MET 50 - HB3 ASP 71 far 0 68 0 - 7.1-7.9 QB ALA 79 - HB3 ASP 71 far 0 99 0 - 9.1-9.9 Violated in 20 structures by 0.49 A. Peak 6271 from cnoeabs.peaks (1.63, 2.38, 41.97 ppm; 5.17 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 41 + HB3 ASP 71 OK 100 100 100 100 3.5-5.9 3.0/7121=62, 3.8/6272=62...(25) HD2 LYS 41 + HB3 ASP 71 OK 100 100 100 100 4.1-5.7 3.0/7121=62, 3.8/6272=62...(25) HG12 ILE 40 + HB3 ASP 71 OK 83 92 95 95 5.5-6.8 4159/5458=56...(8) QB ALA 76 - HB3 ASP 71 far 0 71 0 - 7.1-8.3 HB2 MET 50 - HB3 ASP 71 far 0 71 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 6272 from cnoeabs.peaks (1.19, 2.38, 41.97 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 41 + HB3 ASP 71 OK 99 99 100 100 4.2-5.2 6263/3.0=87, 3.0/7081=83...(21) Violated in 4 structures by 0.01 A. Peak 6273 from cnoeabs.peaks (0.88, 2.38, 41.97 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 39 + HB3 ASP 71 OK 100 100 100 100 2.1-2.9 5356=86, 5367/1.8=57...(20) QG2 THR 42 - HB3 ASP 71 far 0 99 0 - 6.9-7.9 QD1 ILE 51 - HB3 ASP 71 far 0 97 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 6274 from cnoeabs.peaks (3.45, 2.38, 41.97 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 70 + HB3 ASP 71 OK 93 93 100 100 5.1-5.2 325/926=85, 6223=80...(9) HD3 PRO 74 - HB3 ASP 71 far 0 78 0 - 7.7-7.8 Violated in 14 structures by 0.04 A. Peak 6276 from cnoeabs.peaks (3.44, 2.59, 41.97 ppm; 5.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 70 + HB2 ASP 71 OK 100 100 100 100 4.5-4.7 325/925=90, 6274/1.8=81...(8) HB2 PHE 34 - HB2 ASP 71 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6277 from cnoeabs.peaks (5.41, 2.59, 41.97 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.78: HA ASP 72 + HB2 ASP 71 OK 78 78 100 100 4.5-4.6 3.0/333=94, ~334=69...(9) Violated in 0 structures by 0.00 A. Peak 6282 from cnoeabs.peaks (4.28, 5.39, 50.28 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 73 + HA ASP 72 OK 100 100 100 100 2.3-2.3 6328=92, 1.8/6329=65...(15) Violated in 0 structures by 0.00 A. Peak 6283 from cnoeabs.peaks (3.90, 5.39, 50.28 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.85: HD3 PRO 73 + HA ASP 72 OK 85 85 100 100 2.3-2.4 6329=81, 1.8/6282=78...(13) HB3 SER 75 - HA ASP 72 far 0 92 0 - 5.1-6.8 HA2 GLY 38 - HA ASP 72 far 0 81 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 6284 from cnoeabs.peaks (4.40, 5.39, 50.28 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 73 + HA ASP 72 OK 100 100 100 100 4.4-4.4 4.8=100 HA ASP 71 + HA ASP 72 OK 94 96 100 99 4.5-4.6 4294/3.0=51, ~333=45...(12) HA PRO 74 - HA ASP 72 far 0 100 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 6285 from cnoeabs.peaks (3.47, 5.39, 50.28 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 74 + HA ASP 72 OK 100 100 100 100 2.8-2.9 6342=100, 6335/3.0=77...(18) HB2 ASN 14 + HA ASP 72 OK 60 87 90 77 4.1-6.1 4530/6287=37...(8) Violated in 0 structures by 0.00 A. Peak 6286 from cnoeabs.peaks (2.35, 5.39, 50.28 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 73 + HA ASP 72 OK 100 100 100 100 4.4-4.5 2.3/6282=96, 2.3/6329=94...(18) HB3 ASP 71 + HA ASP 72 OK 75 76 100 99 5.7-5.8 334/3.0=62, ~333=58...(9) HB3 PRO 74 - HA ASP 72 far 0 71 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 6287 from cnoeabs.peaks (1.95, 5.39, 50.28 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: HG3 PRO 73 + HA ASP 72 OK 100 100 100 100 4.4-4.5 2.3/6282=95, 2.3/6329=93...(18) Violated in 0 structures by 0.00 A. Peak 6288 from cnoeabs.peaks (3.46, 2.82, 42.63 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 74 + HB2 ASP 72 OK 99 99 100 100 2.0-2.0 6334=85, 6295/1.8=72...(16) HB2 PHE 70 + HB2 ASP 72 OK 24 63 100 38 4.4-4.8 6278/929=28, 6360/6290=7...(4) HB2 ASN 14 - HB2 ASP 72 far 0 63 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 6289 from cnoeabs.peaks (3.69, 2.82, 42.63 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 74 + HB2 ASP 72 OK 100 100 100 100 3.5-3.6 6336=100, 1.8/6334=91...(13) Violated in 0 structures by 0.00 A. Peak 6290 from cnoeabs.peaks (3.89, 2.82, 42.63 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 73 + HB2 ASP 72 OK 98 98 100 100 3.2-3.4 6325=78, 1.8/6291=76...(15) HB3 SER 75 + HB2 ASP 72 OK 88 100 100 89 2.8-4.7 3240/6356=55...(8) Violated in 0 structures by 0.00 A. Peak 6291 from cnoeabs.peaks (4.29, 2.82, 42.63 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 73 + HB2 ASP 72 OK 97 97 100 100 4.4-4.5 6282/3.0=81, 6292/1.8=78...(15) Violated in 20 structures by 0.06 A. Peak 6292 from cnoeabs.peaks (4.28, 2.72, 42.63 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 73 + HB3 ASP 72 OK 100 100 100 100 3.4-3.7 6322=89, 6282/3.0=81...(15) Violated in 0 structures by 0.00 A. Peak 6293 from cnoeabs.peaks (3.88, 2.72, 42.63 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 73 + HB3 ASP 72 OK 100 100 100 100 2.0-2.4 6327=91, 6329/3.0=76...(15) HB3 SER 75 + HB3 ASP 72 OK 53 100 65 82 4.5-6.4 4.0/6303=45, 6290/1.8=34...(5) Violated in 0 structures by 0.00 A. Peak 6294 from cnoeabs.peaks (3.69, 2.72, 42.63 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 74 + HB3 ASP 72 OK 100 100 100 100 3.0-3.2 1.8/6295=93, 6337=88...(13) Violated in 0 structures by 0.00 A. Peak 6295 from cnoeabs.peaks (3.47, 2.72, 42.63 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 74 + HB3 ASP 72 OK 100 100 100 100 2.0-2.2 6335=97, 6334/1.8=72...(15) HB2 ASN 14 - HB3 ASP 72 far 0 76 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 6296 from cnoeabs.peaks (2.13, 2.72, 42.63 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.78: HG2 PRO 74 + HB3 ASP 72 OK 78 78 100 100 2.8-3.0 2.3/6295=95, 2.3/6294=84...(12) HB3 LYS 77 - HB3 ASP 72 far 0 81 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 6297 from cnoeabs.peaks (2.12, 2.82, 42.63 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HG2 PRO 74 + HB2 ASP 72 OK 89 89 100 100 2.1-3.3 2.3/6334=94, 2.3/6336=86...(13) HB3 LYS 77 - HB2 ASP 72 far 0 90 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 6302 from cnoeabs.peaks (8.07, 2.82, 42.63 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.96: H SER 75 + HB2 ASP 72 OK 96 96 100 100 2.4-2.6 6356=94, 6355/1.8=83...(10) H ASN 13 - HB2 ASP 72 far 0 81 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 6303 from cnoeabs.peaks (8.07, 2.72, 42.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: H SER 75 + HB3 ASP 72 OK 99 99 100 100 3.9-4.1 6356/1.8=90, 6355=75...(8) H ASN 13 - HB3 ASP 72 far 0 68 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 6305 from cnoeabs.peaks (1.59, 4.40, 66.80 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 76 + HA PRO 73 OK 97 99 100 97 2.4-2.7 7134/6309=59, 6377=39...(14) HG3 LYS 77 - HA PRO 73 far 11 71 15 - 5.1-8.4 HG2 LYS 77 - HA PRO 73 far 3 68 5 - 5.2-8.7 Violated in 0 structures by 0.00 A. Peak 6306 from cnoeabs.peaks (2.53, 4.40, 66.80 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 14 + HA PRO 73 OK 98 99 100 100 2.8-5.2 3.0/6309=70, 4535=52...(14) HB2 ASN 13 + HA PRO 73 OK 41 100 60 68 4.5-7.0 4.6/4537=27, 4535=26...(6) Violated in 5 structures by 0.05 A. Peak 6307 from cnoeabs.peaks (3.48, 4.40, 66.80 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 74 + HA PRO 73 OK 99 99 100 100 3.6-3.6 2.5=100 HB2 ASN 14 + HA PRO 73 OK 93 93 100 100 2.9-4.8 3.0/6309=68, 1.8/6306=53...(16) Violated in 0 structures by 0.00 A. Peak 6308 from cnoeabs.peaks (3.68, 4.40, 66.80 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 74 + HA PRO 73 OK 98 98 100 100 4.1-4.1 2.5=100 HB2 SER 69 - HA PRO 73 far 0 83 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 6309 from cnoeabs.peaks (4.89, 4.40, 66.80 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 14 + HA PRO 73 OK 99 100 100 100 2.0-2.7 7135=96, 7134/6305=51...(11) Violated in 0 structures by 0.00 A. Peak 6310 from cnoeabs.peaks (1.95, 2.16, 29.26 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: HG3 PRO 73 + HB2 PRO 73 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 6311 from cnoeabs.peaks (3.48, 2.16, 29.26 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 74 + HB2 PRO 73 OK 99 99 100 100 4.1-4.3 3.8=100 HB2 ASN 14 + HB2 PRO 73 OK 65 93 70 100 3.6-7.0 4528/1.8=62, 4530/2.3=60...(12) Violated in 0 structures by 0.00 A. Peak 6312 from cnoeabs.peaks (3.69, 2.16, 29.26 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 74 + HB2 PRO 73 OK 100 100 100 100 3.3-4.0 3.8=100 HB2 SER 69 - HB2 PRO 73 far 0 97 0 - 9.2-11.4 Violated in 8 structures by 0.05 A. Peak 6313 from cnoeabs.peaks (3.69, 2.30, 29.26 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 74 + HB3 PRO 73 OK 100 100 100 100 3.3-4.0 3.8=100 HB2 SER 69 - HB3 PRO 73 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 6314 from cnoeabs.peaks (3.48, 2.30, 29.26 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.99: HD3 PRO 74 + HB3 PRO 73 OK 97 97 100 100 4.1-4.3 3.8=100 HB2 ASN 14 + HB3 PRO 73 OK 64 98 65 100 3.3-6.8 4528=76, 1.8/4532=68...(13) Violated in 0 structures by 0.00 A. Peak 6315 from cnoeabs.peaks (3.69, 2.36, 28.04 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 74 + HG2 PRO 73 OK 100 100 100 100 1.5-1.5 2.5/3151=92, 6333/2.3=88...(17) Violated in 0 structures by 0.00 A. Peak 6316 from cnoeabs.peaks (3.49, 2.36, 28.04 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.87: HD3 PRO 74 + HG2 PRO 73 OK 83 83 100 100 2.9-2.9 2.5/3151=94, 1.8/6315=83...(17) HB2 ASN 14 + HG2 PRO 73 OK 25 100 25 100 5.6-7.8 4530/1.8=79, 4528/2.3=70...(9) Violated in 0 structures by 0.00 A. Peak 6317 from cnoeabs.peaks (3.48, 1.95, 28.04 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.98: HD3 PRO 74 + HG3 PRO 73 OK 97 97 100 100 4.0-4.0 2.5/3152=81, 1.8/6318=77...(14) HB2 ASN 14 + HG3 PRO 73 OK 29 98 30 100 4.8-7.2 1.8/4533=72, 4530=67...(10) Violated in 0 structures by 0.00 A. Peak 6318 from cnoeabs.peaks (3.70, 1.95, 28.04 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 74 + HG3 PRO 73 OK 97 97 100 100 3.1-3.1 2.5/3152=81, 6333/2.3=76...(16) Violated in 0 structures by 0.00 A. Peak 6319 from cnoeabs.peaks (3.67, 4.28, 50.80 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: HD2 PRO 74 + HD2 PRO 73 OK 87 87 100 100 3.4-3.4 6333=84, 1.8/6340=81...(17) HB2 SER 69 - HD2 PRO 73 far 0 60 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6320 from cnoeabs.peaks (3.47, 4.28, 50.80 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 74 + HD2 PRO 73 OK 100 100 100 100 3.1-3.2 6340=100, 1.8/6333=89...(18) HB2 ASN 14 + HD2 PRO 73 OK 86 87 100 99 3.5-5.7 ~4533=53, 4530/2.3=52...(10) Violated in 0 structures by 0.00 A. Peak 6321 from cnoeabs.peaks (2.80, 4.28, 50.80 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.90: HB2 ASP 72 + HD2 PRO 73 OK 90 90 100 100 4.4-4.5 3.0/6282=87, 4.8=86...(15) HB3 PHE 70 - HD2 PRO 73 far 0 71 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 6322 from cnoeabs.peaks (2.71, 4.28, 50.80 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 ASP 72 + HD2 PRO 73 OK 97 97 100 100 3.4-3.7 6292=95, 3.0/6282=83...(15) HB3 ASN 13 - HD2 PRO 73 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6323 from cnoeabs.peaks (3.46, 3.88, 50.80 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 74 + HD3 PRO 73 OK 99 99 100 100 1.9-1.9 6340/1.8=68, 6339=61...(21) HB2 ASN 14 - HD3 PRO 73 far 9 63 15 - 4.9-7.1 HB2 PHE 70 - HD3 PRO 73 far 0 63 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 6325 from cnoeabs.peaks (2.81, 3.88, 50.80 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 72 + HD3 PRO 73 OK 99 99 100 100 3.2-3.4 4.8=87, 1.8/6327=86...(15) Violated in 0 structures by 0.00 A. Peak 6327 from cnoeabs.peaks (2.71, 3.88, 50.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.97: HB3 ASP 72 + HD3 PRO 73 OK 97 97 100 100 2.0-2.4 3.0/6329=78, 6322/1.8=74...(15) HB3 ASN 13 - HD3 PRO 73 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 6328 from cnoeabs.peaks (5.39, 4.28, 50.80 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 72 + HD2 PRO 73 OK 100 100 100 100 2.3-2.3 6282=100, 6329/1.8=68...(15) Violated in 0 structures by 0.00 A. Peak 6329 from cnoeabs.peaks (5.39, 3.88, 50.80 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 72 + HD3 PRO 73 OK 100 100 100 100 2.3-2.4 6283=77, 6282/1.8=76...(13) Violated in 0 structures by 0.00 A. Peak 6330 from cnoeabs.peaks (5.39, 1.95, 28.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 72 + HG3 PRO 73 OK 99 99 100 100 4.4-4.5 6287=99, 6282/2.3=98...(18) Violated in 0 structures by 0.00 A. Peak 6331 from cnoeabs.peaks (5.39, 2.36, 28.04 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 72 + HG2 PRO 73 OK 100 100 100 100 4.4-4.5 6282/2.3=99, 6329/2.3=99...(18) Violated in 0 structures by 0.00 A. Peak 6332 from cnoeabs.peaks (1.54, 4.40, 65.89 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.77: HG3 LYS 77 + HA PRO 74 OK 59 65 100 91 2.3-5.7 2.9/4454=59, 4.9/4452=48...(4) HG2 LYS 77 + HA PRO 74 OK 43 68 70 91 2.2-6.4 2.9/4454=59, 4.9/4452=48...(4) Violated in 12 structures by 0.29 A. Peak 6333 from cnoeabs.peaks (4.28, 3.69, 50.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 73 + HD2 PRO 74 OK 100 100 100 100 3.4-3.4 6340/1.8=65, 6319=58...(17) HA ASP 32 - HD3 PRO 49 far 0 40 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 6334 from cnoeabs.peaks (2.82, 3.47, 50.29 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 72 + HD3 PRO 74 OK 100 100 100 100 2.0-2.0 6288=79, 1.8/6295=78...(16) Violated in 0 structures by 0.00 A. Peak 6335 from cnoeabs.peaks (2.71, 3.47, 50.29 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 72 + HD3 PRO 74 OK 100 100 100 100 2.0-2.2 6295=100, 1.8/6334=73...(15) HB3 ASN 13 - HD3 PRO 74 far 0 100 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 6336 from cnoeabs.peaks (2.82, 3.69, 50.29 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 72 + HD2 PRO 74 OK 100 100 100 100 3.5-3.6 6289=92, 6334/1.8=88...(13) Violated in 0 structures by 0.00 A. Peak 6337 from cnoeabs.peaks (2.70, 3.69, 50.29 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.90: HB3 ASP 72 + HD2 PRO 74 OK 90 90 100 100 3.0-3.2 6294=81, 6335/1.8=81...(13) HB3 ASN 13 - HD2 PRO 74 far 0 96 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 6338 from cnoeabs.peaks (2.32, 3.69, 50.29 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.91: HB3 PRO 73 + HD2 PRO 74 OK 87 87 100 100 3.3-4.0 3.8=100 HG2 GLN 48 + HD3 PRO 49 OK 34 38 90 99 3.8-5.7 3.0/5600=48, ~5602=38...(18) Violated in 5 structures by 0.01 A. Peak 6339 from cnoeabs.peaks (3.89, 3.47, 50.29 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: HD3 PRO 73 + HD3 PRO 74 OK 98 98 100 100 1.9-1.9 6323=81, 1.8/6340=61...(21) HB3 SER 75 + HD3 PRO 74 OK 55 100 65 85 4.1-5.8 3240/341=49, 345/6372=27...(9) Violated in 0 structures by 0.00 A. Peak 6340 from cnoeabs.peaks (4.28, 3.47, 50.29 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 73 + HD3 PRO 74 OK 100 100 100 100 3.1-3.2 6333/1.8=86, 1.8/6323=82...(18) Violated in 0 structures by 0.00 A. Peak 6342 from cnoeabs.peaks (5.38, 3.47, 50.29 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 72 + HD3 PRO 74 OK 100 100 100 100 2.8-2.9 3.0/6295=77, 3.0/6334=75...(18) Violated in 0 structures by 0.00 A. Peak 6343 from cnoeabs.peaks (5.37, 3.69, 50.29 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.90: HA ASP 72 + HD2 PRO 74 OK 90 90 100 100 3.9-4.1 6342/1.8=67, 3.0/6337=67...(16) Violated in 0 structures by 0.00 A. Peak 6349 from cnoeabs.peaks (7.05, 3.04, 62.72 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 70 + HB2 SER 75 OK 100 100 100 100 2.0-4.9 2.5/6358=75, 6350/1.8=74...(13) HZ3 TRP 82 - HB2 SER 75 far 0 97 0 - 8.6-10.9 Violated in 1 structures by 0.01 A. Peak 6350 from cnoeabs.peaks (7.05, 3.88, 62.72 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 70 + HB3 SER 75 OK 100 100 100 100 1.9-4.2 6349/1.8=83, 2.5/6224=75...(15) HZ3 TRP 82 - HB3 SER 75 far 0 90 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 6351 from cnoeabs.peaks (8.48, 3.04, 62.72 ppm; 5.58 A): 1 out of 4 assignments used, quality = 0.99: H ASP 72 + HB2 SER 75 OK 99 100 100 99 4.2-5.5 6346/933=79...(7) H TRP 82 - HB2 SER 75 far 0 97 0 - 9.1-10.3 H PHE 83 - HB2 SER 75 far 0 100 0 - 9.8-11.4 H THR 15 - HB2 SER 75 far 0 65 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 6352 from cnoeabs.peaks (8.48, 3.88, 62.72 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: H ASP 72 + HB3 SER 75 OK 99 100 100 99 3.1-4.6 6351/1.8=73...(11) H ASP 71 + HB3 SER 75 OK 61 65 100 94 4.2-5.9 4.3/6224=61, 4.4/6350=59...(5) H THR 15 - HB3 SER 75 far 0 78 0 - 8.8-10.6 H TRP 82 - HB3 SER 75 far 0 90 0 - 9.2-10.8 H PHE 83 - HB3 SER 75 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 6357 from cnoeabs.peaks (2.79, 3.04, 62.72 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.96: HB3 PHE 70 + HB2 SER 75 OK 90 90 100 100 4.7-6.2 1.8/6358=88, 2.5/6349=75...(10) HB2 ASP 72 + HB2 SER 75 OK 63 71 100 88 3.3-4.8 4.1/6351=46, 6356/933=46...(6) HB3 PHE 34 - HB2 SER 75 far 0 73 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 6358 from cnoeabs.peaks (3.44, 3.04, 62.72 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 70 + HB2 SER 75 OK 99 100 100 100 3.4-5.2 6224/1.8=79, 2.5/6349=65...(10) HB2 PHE 34 - HB2 SER 75 far 3 68 5 - 5.8-8.5 HA ILE 80 - HB2 SER 75 far 0 71 0 - 9.9-11.3 Violated in 5 structures by 0.08 A. Peak 6359 from cnoeabs.peaks (2.79, 3.88, 62.72 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.98: HB3 PHE 70 + HB3 SER 75 OK 96 97 100 100 3.1-5.3 1.8/6224=75, 2.5/6350=62...(13) HB2 ASP 72 + HB3 SER 75 OK 49 57 100 86 2.8-4.7 1.8/6293=29...(8) HB3 PHE 34 - HB3 SER 75 far 0 85 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 6360 from cnoeabs.peaks (3.44, 3.88, 62.72 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 70 + HB3 SER 75 OK 97 97 100 100 2.3-4.2 6224=90, 6358/1.8=76...(13) HD3 PRO 74 + HB3 SER 75 OK 58 68 100 85 4.1-5.8 341/3240=43, 6339=22...(8) HA ILE 80 - HB3 SER 75 far 0 57 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 6361 from cnoeabs.peaks (1.40, 3.04, 62.72 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 78 + HB2 SER 75 OK 100 100 100 100 4.2-4.9 4460/3.0=95...(7) HG2 LYS 41 - HB2 SER 75 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6362 from cnoeabs.peaks (1.61, 3.88, 62.72 ppm; 5.55 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 76 + HB3 SER 75 OK 99 99 100 100 4.1-5.1 937/345=95, 6353/3240=80...(11) HD3 LYS 41 - HB3 SER 75 far 0 85 0 - 7.2-12.1 HD2 LYS 41 - HB3 SER 75 far 0 85 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 6364 from cnoeabs.peaks (0.85, 4.02, 61.55 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 37 + HA SER 75 OK 100 100 100 100 2.6-3.2 5288=97, 7159/4460=79...(11) QG2 ILE 16 - HA SER 75 far 0 89 0 - 6.3-6.8 QG2 ILE 80 - HA SER 75 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6365 from cnoeabs.peaks (0.85, 3.04, 62.72 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 37 + HB2 SER 75 OK 100 100 100 100 2.3-3.7 5286=84, 6364/3.0=70...(13) QG2 ILE 16 - HB2 SER 75 far 0 78 0 - 6.3-8.0 QD1 ILE 51 - HB2 SER 75 far 0 83 0 - 9.3-11.4 QG1 VAL 30 - HB2 SER 75 far 0 97 0 - 9.4-11.5 QG2 ILE 80 - HB2 SER 75 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6367 from cnoeabs.peaks (0.85, 3.88, 62.72 ppm; 5.18 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 37 + HB3 SER 75 OK 100 100 100 100 2.7-4.3 5286/1.8=98, 5288/3.0=84...(10) QG2 ILE 16 + HB3 SER 75 OK 42 78 65 82 5.7-7.7 4589/6362=44...(5) QD1 ILE 51 - HB3 SER 75 far 0 83 0 - 9.2-11.3 QG1 VAL 30 - HB3 SER 75 far 0 97 0 - 9.3-11.6 QG2 ILE 80 - HB3 SER 75 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6374 from cnoeabs.peaks (2.77, 1.60, 17.70 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 70 + QB ALA 76 OK 99 99 100 100 1.9-3.4 2.5/6393=90, ~6391=57...(14) HB3 PHE 34 - QB ALA 76 far 0 100 0 - 7.3-8.8 HB3 ASP 84 - QB ALA 76 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 6375 from cnoeabs.peaks (3.46, 1.60, 17.70 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 74 + QB ALA 76 OK 95 96 100 99 4.4-4.9 2.5/6305=86, 341/6353=56...(9) HB2 PHE 70 + QB ALA 76 OK 73 73 100 100 2.9-4.7 2.5/6393=87, 1.8/6374=75...(14) HB3 PHE 83 - QB ALA 76 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 6376 from cnoeabs.peaks (3.81, 1.60, 17.70 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.95: HA LYS 77 + QB ALA 76 OK 90 90 100 100 3.6-3.8 4.8=100 HA ILE 40 + QB ALA 76 OK 50 90 65 85 5.9-7.3 5383/6393=59...(5) HB3 SER 11 - QB ALA 76 far 0 85 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 6377 from cnoeabs.peaks (4.41, 1.60, 17.70 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 73 + QB ALA 76 OK 99 99 100 100 2.4-2.7 6305=98, 6309/7134=66...(13) HA PRO 74 + QB ALA 76 OK 97 100 100 97 4.5-5.2 4452/348=63, 4451/937=49...(6) HA ASP 71 - QB ALA 76 far 0 99 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 6378 from cnoeabs.peaks (4.89, 1.60, 17.70 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 14 + QB ALA 76 OK 100 100 100 100 2.1-2.8 7134=100, 6309/6305=48...(13) HA LYS 35 - QB ALA 76 far 0 81 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6379 from cnoeabs.peaks (5.18, 1.60, 17.70 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 16 + QB ALA 76 OK 99 99 100 100 4.4-4.9 3.2/4589=98, 3.0/4577=79...(12) Violated in 0 structures by 0.00 A. Peak 6382 from cnoeabs.peaks (0.83, 3.60, 54.83 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 16 + HA ALA 76 OK 99 100 100 99 2.4-3.5 4589/2.1=74, 7055=64...(14) QG2 ILE 37 + HA ALA 76 OK 76 90 100 84 3.7-4.8 5269/4466=31, 7055=30...(9) QG2 ILE 80 - HA ALA 76 far 0 97 0 - 6.5-7.6 QG2 ILE 40 - HA ALA 76 far 0 89 0 - 6.5-7.4 QG1 VAL 30 - HA ALA 76 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 6383 from cnoeabs.peaks (0.27, 3.60, 54.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 16 + HA ALA 76 OK 97 97 100 100 2.7-4.5 6493/4466=85, 4609=85...(12) QG2 VAL 68 - HA ALA 76 far 0 63 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 6384 from cnoeabs.peaks (0.83, 1.60, 17.70 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 16 + QB ALA 76 OK 100 100 100 100 1.9-2.5 4589=100, 7055/2.1=36...(24) QG2 ILE 37 - QB ALA 76 far 0 83 0 - 4.8-5.4 QG2 ILE 80 - QB ALA 76 far 0 92 0 - 5.7-6.7 QG2 ILE 40 - QB ALA 76 far 0 95 0 - 5.8-7.0 QG1 VAL 30 - QB ALA 76 far 0 96 0 - 7.5-8.4 QG2 VAL 30 - QB ALA 76 far 0 87 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 6385 from cnoeabs.peaks (0.26, 1.60, 17.70 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 16 + QB ALA 76 OK 99 99 100 100 3.2-4.5 3.1/4589=93, 4603=83...(17) QD1 LEU 21 - QB ALA 76 far 0 85 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6386 from cnoeabs.peaks (-0.17, 1.60, 17.70 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + QB ALA 76 OK 100 100 100 100 3.1-4.5 4586/4589=82...(11) QD2 LEU 21 - QB ALA 76 far 0 96 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6391 from cnoeabs.peaks (7.05, 3.60, 54.83 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + HA ALA 76 OK 100 100 100 100 2.2-3.4 6393/2.1=76, 2.2/6392=69...(13) Violated in 0 structures by 0.00 A. Peak 6392 from cnoeabs.peaks (6.98, 3.60, 54.83 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.95: QE PHE 70 + HA ALA 76 OK 95 96 100 99 2.6-3.8 2.2/6391=69, 6394/2.1=58...(12) QE PHE 83 - HA ALA 76 far 0 100 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 6393 from cnoeabs.peaks (7.05, 1.60, 17.70 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 70 + QB ALA 76 OK 100 100 100 100 2.0-3.4 6391/2.1=61, 2.2/6394=52...(20) Violated in 0 structures by 0.00 A. Peak 6394 from cnoeabs.peaks (6.97, 1.60, 17.70 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 70 + QB ALA 76 OK 100 100 100 100 3.2-4.4 2.2/6393=86, 6392/2.1=78...(16) QE PHE 83 - QB ALA 76 far 0 95 0 - 6.8-8.0 HZ PHE 83 - QB ALA 76 far 0 76 0 - 8.3-9.8 HD21 ASN 52 - QB ALA 76 far 0 92 0 - 9.2-12.9 Violated in 2 structures by 0.00 A. Peak 6395 from cnoeabs.peaks (7.33, 1.60, 17.70 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 97 + QB ALA 76 OK 92 100 95 97 3.6-5.2 4760=80, 4764/6384=40...(10) H GLY 38 - QB ALA 76 far 0 98 0 - 7.2-8.3 Violated in 20 structures by 0.52 A. Peak 6396 from cnoeabs.peaks (7.56, 1.60, 17.70 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.96: H ILE 80 + QB ALA 76 OK 96 97 100 100 4.9-5.6 1193/2.1=82, 960/6386=70...(9) QD PHE 83 - QB ALA 76 far 0 100 0 - 7.2-8.2 Violated in 14 structures by 0.11 A. Peak 6397 from cnoeabs.peaks (7.86, 1.60, 17.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.97: H ALA 78 + QB ALA 76 OK 97 97 100 100 4.4-4.7 1118/348=93, 1181/937=81...(11) Violated in 0 structures by 0.00 A. Peak 6398 from cnoeabs.peaks (8.10, 1.60, 17.70 ppm; 4.88 A): 3 out of 4 assignments used, quality = 0.97: H ALA 79 + QB ALA 76 OK 78 78 100 100 4.8-5.1 1187/2.1=70, ~4466=59...(12) H VAL 68 + QB ALA 76 OK 64 95 75 91 5.7-6.6 4637/4577=61...(6) H ASN 13 + QB ALA 76 OK 64 99 100 64 3.9-6.2 4.6/4539=51, 4.0/4534=20...(5) H ILE 39 - QB ALA 76 far 0 89 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 6399 from cnoeabs.peaks (5.53, 1.60, 17.70 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA THR 15 + QB ALA 76 OK 100 100 100 100 3.3-4.2 4567=96, 4564/4589=72...(12) Violated in 0 structures by 0.00 A. Peak 6400 from cnoeabs.peaks (8.38, 1.60, 17.70 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.92: H ASN 14 + QB ALA 76 OK 92 92 100 100 4.1-4.6 3.0/7134=98, 4539=90...(11) H ASN 52 - QB ALA 76 far 0 97 0 - 9.4-10.4 H LYS 35 - QB ALA 76 far 0 57 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6401 from cnoeabs.peaks (8.47, 1.60, 17.70 ppm; 4.48 A): 4 out of 7 assignments used, quality = 1.00: H ALA 98 + QB ALA 76 OK 98 99 100 98 5.1-5.8 463/6395=67...(8) H THR 15 + QB ALA 76 OK 94 95 100 100 3.8-4.3 3.6/7134=79, 3.0/6399=57...(15) H ASP 72 + QB ALA 76 OK 87 98 100 89 4.2-5.5 6300/6393=47...(11) H ASP 71 + QB ALA 76 OK 64 87 80 92 5.2-6.5 4.4/6393=57, 4.3/6374=46...(8) H TRP 82 - QB ALA 76 far 0 71 0 - 7.9-8.4 H PHE 83 - QB ALA 76 far 0 97 0 - 8.6-9.1 H THR 42 - QB ALA 76 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6402 from cnoeabs.peaks (8.96, 1.60, 17.70 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: H PHE 70 + QB ALA 76 OK 99 99 100 100 2.8-3.8 922/6393=81...(17) H SER 96 - QB ALA 76 far 0 65 0 - 7.1-8.0 H VAL 18 - QB ALA 76 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 6403 from cnoeabs.peaks (7.33, 3.79, 58.58 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 97 + HA LYS 77 OK 99 99 100 100 3.7-4.2 4759=99, 6537/6528=77...(20) Violated in 0 structures by 0.00 A. Peak 6404 from cnoeabs.peaks (7.33, 2.11, 32.15 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 97 + HB3 LYS 77 OK 99 99 100 100 3.9-4.9 6403/3.0=67, 2.2/4761=53...(19) Violated in 4 structures by 0.02 A. Peak 6405 from cnoeabs.peaks (7.33, 1.57, 24.86 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.62: QD PHE 97 + HG2 LYS 77 OK 50 100 50 100 4.7-7.0 6404/2.9=59, 4759/3.8=52...(23) QD PHE 97 + HG3 LYS 77 OK 25 100 25 100 4.9-7.2 6404/2.9=59, 4759/3.8=52...(23) H GLY 38 - HG3 LYS 77 far 0 99 0 - 9.0-13.3 Violated in 18 structures by 1.03 A. Peak 6407 from cnoeabs.peaks (7.33, 1.70, 28.52 ppm; 5.09 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 97 - HD2 LYS 77 poor 20 99 20 - 6.1-7.9 QD PHE 97 - HD2 LYS 94 far 0 54 0 - 7.9-10.1 QD PHE 97 - HD3 LYS 94 far 0 54 0 - 9.1-11.2 H GLY 38 - HD2 LYS 77 far 0 97 0 - 9.2-12.3 Violated in 20 structures by 1.60 A. Peak 6408 from cnoeabs.peaks (7.33, 1.87, 28.52 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.35: QD PHE 97 + HD3 LYS 77 OK 35 100 35 100 4.8-7.7 6404/3.7=69...(15) H GLY 38 - HD3 LYS 77 far 0 99 0 - 9.9-13.1 Violated in 17 structures by 1.49 A. Peak 6409 from cnoeabs.peaks (7.17, 1.87, 28.52 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 97 + HD3 LYS 77 OK 99 100 100 99 3.0-5.8 2.2/6408=58, 4761/3.7=42...(17) HZ PHE 97 + HD3 LYS 77 OK 87 89 100 98 2.3-5.7 3.8/6408=46, 4757/3.7=36...(16) Violated in 7 structures by 0.10 A. Peak 6410 from cnoeabs.peaks (7.17, 1.70, 28.52 ppm; 4.50 A): 3 out of 8 assignments used, quality = 1.00: QE PHE 97 + HD2 LYS 77 OK 99 100 100 99 4.1-5.8 ~6408=43, 4761/3.7=41...(16) HZ PHE 97 + HD2 LYS 77 OK 86 89 100 97 4.0-6.0 6409/1.8=36, 4757/3.7=35...(13) QD TYR 54 + HD3 LYS 63 OK 44 51 85 100 3.1-7.1 4867=80, 4866/1.8=76...(17) H GLU 65 - HD3 LYS 63 poor 18 33 65 85 5.1-6.7 7216/1.8=27, 5974/3.9=25...(10) H GLU 65 - HD2 LYS 61 far 0 38 0 - 8.6-12.9 QE PHE 97 - HD2 LYS 94 far 0 56 0 - 8.8-10.7 H GLU 65 - HD3 LYS 61 far 0 38 0 - 9.2-12.2 QE PHE 97 - HD3 LYS 94 far 0 56 0 - 9.7-11.7 Violated in 3 structures by 0.06 A. Peak 6411 from cnoeabs.peaks (7.17, 1.57, 24.86 ppm; 3.67 A): 4 out of 4 assignments used, quality = 1.00: QE PHE 97 + HG2 LYS 77 OK 100 100 100 100 2.7-4.8 4761/2.9=35, 2.2/6405=33...(31) QE PHE 97 + HG3 LYS 77 OK 94 100 95 99 2.6-5.2 4761/2.9=35, 4762/2.9=31...(31) HZ PHE 97 + HG2 LYS 77 OK 88 89 100 99 2.8-5.0 4757/2.9=31, 4769/2.9=26...(27) HZ PHE 97 + HG3 LYS 77 OK 74 89 85 99 2.5-5.4 4757/2.9=31, 4769/2.9=26...(27) Violated in 4 structures by 0.01 A. Peak 6412 from cnoeabs.peaks (7.16, 2.11, 32.15 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 97 + HB3 LYS 77 OK 100 100 100 100 2.0-2.6 4761=54, 2.2/6404=44...(27) HZ PHE 97 + HB3 LYS 77 OK 95 96 100 99 2.2-4.3 4757=56, 2.2/4761=38...(23) Violated in 0 structures by 0.00 A. Peak 6414 from cnoeabs.peaks (1.43, 3.79, 58.58 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.88: HG12 ILE 80 + HA LYS 77 OK 68 68 100 100 2.5-3.7 2.1/6528=98, 2.9/4471=81...(16) QB ALA 78 + HA LYS 77 OK 63 63 100 100 5.0-5.0 6413/3.0=73, 3.7/1185=60...(23) QG2 THR 67 - HA LYS 77 far 0 68 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6418 from cnoeabs.peaks (0.84, 3.79, 58.58 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA LYS 77 OK 99 99 100 100 4.2-4.7 3372/6528=80...(18) QG2 ILE 16 + HA LYS 77 OK 98 99 100 99 2.5-3.8 4586/6528=68...(12) QG2 ILE 37 - HA LYS 77 far 0 97 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 6419 from cnoeabs.peaks (0.37, 3.79, 58.58 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 80 + HA LYS 77 OK 100 100 100 100 4.0-4.8 2.1/6420=99, 2.9/4471=87...(16) QD1 ILE 37 - HA LYS 77 far 4 81 5 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 6420 from cnoeabs.peaks (-0.17, 3.79, 58.58 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + HA LYS 77 OK 100 100 100 100 1.9-2.4 6528=99, 3389/4471=44...(19) Violated in 0 structures by 0.00 A. Peak 6421 from cnoeabs.peaks (-0.18, 2.11, 32.15 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + HB3 LYS 77 OK 100 100 100 100 3.4-4.2 6525=100, 6528/3.0=97...(22) Violated in 0 structures by 0.00 A. Peak 6422 from cnoeabs.peaks (-0.17, 1.57, 24.86 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + HG2 LYS 77 OK 98 98 100 100 2.9-5.9 6528/3.8=71, 6525/2.9=52...(15) QD1 ILE 80 + HG3 LYS 77 OK 98 98 100 99 4.0-5.5 6528/3.8=71, 6525/2.9=52...(17) Violated in 10 structures by 0.12 A. Peak 6424 from cnoeabs.peaks (-0.45, 1.70, 28.52 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 6426 from cnoeabs.peaks (-0.19, 1.87, 28.52 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.91: QD1 ILE 80 + HD3 LYS 77 OK 91 92 100 100 3.2-5.5 6528/3257=74...(13) Violated in 11 structures by 0.15 A. Peak 6428 from cnoeabs.peaks (7.19, 4.16, 54.45 ppm; 5.23 A): 2 out of 2 assignments used, quality = 0.97: H LYS 77 + HA ALA 78 OK 96 96 100 100 5.2-5.4 349/3.0=93, 6431/2.1=91...(10) QE PHE 97 + HA ALA 78 OK 33 83 70 57 6.3-6.9 4762/6437=33...(6) Violated in 0 structures by 0.00 A. Peak 6429 from cnoeabs.peaks (7.57, 1.40, 17.56 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: H ILE 80 + QB ALA 78 OK 100 100 100 100 4.2-4.5 1120/361=92, 364/6442=81...(16) QD PHE 83 + QB ALA 78 OK 96 97 100 100 6.0-6.4 2.2/6432=70, 4735/4.7=60...(13) Violated in 0 structures by 0.00 A. Peak 6430 from cnoeabs.peaks (7.44, 1.40, 17.56 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: H ALA 76 + QB ALA 78 OK 100 100 100 100 4.4-4.7 6368=97, 3.6/4460=88...(17) QD PHE 34 + QB ALA 78 OK 23 97 25 93 6.3-7.9 4681/4.7=64...(8) Violated in 0 structures by 0.00 A. Peak 6431 from cnoeabs.peaks (7.19, 1.40, 17.56 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: H LYS 77 + QB ALA 78 OK 96 96 100 100 4.1-4.3 349/950=87, 6413=87...(19) QE PHE 97 - QB ALA 78 far 0 83 0 - 6.3-6.7 HD22 ASN 14 - QB ALA 78 far 0 81 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 6432 from cnoeabs.peaks (7.00, 1.40, 17.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 83 + QB ALA 78 OK 87 89 100 98 5.4-6.1 4839/6435=52...(13) HD21 ASN 13 - QB ALA 78 far 0 87 0 - 9.3-12.3 Violated in 20 structures by 0.45 A. Peak 6433 from cnoeabs.peaks (8.49, 1.40, 17.56 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: H TRP 82 + QB ALA 78 OK 100 100 100 100 4.3-4.6 6576=100, 1203/2.1=84...(14) H PHE 83 + QB ALA 78 OK 89 95 95 99 5.6-6.2 4.6/6576=53...(12) H ASP 72 - QB ALA 78 far 0 93 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 6434 from cnoeabs.peaks (5.26, 4.16, 54.45 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 82 - HA ALA 78 far 0 100 0 - 7.4-8.2 Violated in 20 structures by 2.42 A. Peak 6435 from cnoeabs.peaks (5.25, 1.40, 17.56 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 82 + QB ALA 78 OK 99 99 100 100 6.0-6.6 4729/7158=93...(10) HA SER 69 - QB ALA 78 far 0 92 0 - 9.8-10.8 Violated in 20 structures by 0.81 A. Peak 6436 from cnoeabs.peaks (3.81, 4.16, 54.45 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.83: HA LYS 77 + HA ALA 78 OK 83 83 100 100 4.8-4.9 3.0/6437=75...(21) HB3 SER 11 - HA ALA 78 far 0 76 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 6437 from cnoeabs.peaks (1.98, 4.16, 54.45 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 77 + HA ALA 78 OK 100 100 100 100 4.1-5.0 351/3.0=92, 6444/2.1=65...(18) HG3 PRO 74 - HA ALA 78 far 0 100 0 - 8.6-10.1 Violated in 4 structures by 0.02 A. Peak 6438 from cnoeabs.peaks (1.69, 4.16, 54.45 ppm; 4.79 A): 2 out of 2 assignments used, quality = 0.98: HD2 LYS 77 + HA ALA 78 OK 91 96 95 100 2.7-6.5 3.7/6437=58, 355/3.0=57...(18) QB ALA 79 + HA ALA 78 OK 78 78 100 100 5.0-5.0 953/3.6=70, 6441/2.1=66...(13) Violated in 1 structures by 0.00 A. Peak 6439 from cnoeabs.peaks (1.56, 4.16, 54.45 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 77 + HA ALA 78 OK 99 99 100 100 3.8-5.4 2.9/6437=56, 3.8/6436=43...(29) HG3 LYS 77 + HA ALA 78 OK 98 98 100 100 2.9-5.1 2.9/6437=56, 3.8/6436=43...(29) Violated in 0 structures by 0.00 A. Peak 6440 from cnoeabs.peaks (1.58, 1.40, 17.56 ppm; 4.15 A): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 77 + QB ALA 78 OK 97 97 100 100 3.3-5.6 2.9/6444=45, 354/950=37...(25) HG2 LYS 77 + QB ALA 78 OK 97 97 100 100 3.4-5.0 2.9/6444=45, 354/950=37...(25) QB ALA 76 + QB ALA 78 OK 79 81 100 98 5.1-5.4 2.9/6368=51, 3.6/6413=50...(11) Violated in 10 structures by 0.06 A. Peak 6441 from cnoeabs.peaks (1.67, 1.40, 17.56 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 79 + QB ALA 78 OK 100 100 100 100 3.7-3.9 953/361=82, 5272/7158=66...(18) HG12 ILE 39 - QB ALA 78 far 0 83 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6442 from cnoeabs.peaks (1.67, 1.40, 17.56 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 79 + QB ALA 78 OK 100 100 100 100 3.7-3.9 953/361=82, 5272/7158=66...(18) HG12 ILE 39 - QB ALA 78 far 0 83 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6443 from cnoeabs.peaks (1.86, 1.40, 17.56 ppm; 4.20 A): 3 out of 4 assignments used, quality = 1.00: HB ILE 37 + QB ALA 78 OK 100 100 100 100 4.3-5.5 2.1/7159=96, 3.2/7158=80...(10) HD3 LYS 77 + QB ALA 78 OK 92 97 95 99 3.0-5.9 356/950=60, 945/6413=42...(18) HB2 PRO 74 + QB ALA 78 OK 69 83 100 83 4.4-5.0 3.9/6354=43, ~1183=36...(5) HB ILE 16 - QB ALA 78 far 0 100 0 - 7.7-8.6 Violated in 2 structures by 0.00 A. Peak 6444 from cnoeabs.peaks (1.97, 1.40, 17.56 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 77 + QB ALA 78 OK 100 100 100 100 4.1-4.9 351/950=93, 6437/2.1=70...(21) HG3 PRO 74 + QB ALA 78 OK 21 97 30 71 5.7-7.1 4303/6354=37...(4) HB VAL 95 - QB ALA 78 far 0 63 0 - 7.9-8.4 HG3 PRO 73 - QB ALA 78 far 0 73 0 - 9.1-9.6 Violated in 2 structures by 0.01 A. Peak 6445 from cnoeabs.peaks (2.09, 1.40, 17.56 ppm; 5.17 A): 2 out of 3 assignments used, quality = 0.98: HB3 LYS 77 + QB ALA 78 OK 96 96 100 100 5.4-5.5 352/950=92, 1.8/6444=76...(21) HG2 PRO 74 + QB ALA 78 OK 57 97 75 79 5.6-7.0 338/6354=58, 2.3/6443=24...(4) HB2 GLN 36 - QB ALA 78 far 0 90 0 - 7.8-8.6 Violated in 4 structures by 0.01 A. Peak 6446 from cnoeabs.peaks (2.70, 1.40, 17.56 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.83: HB2 ASP 81 + QB ALA 78 OK 83 83 100 100 4.6-5.1 6551=77, 1.8/6553=75...(8) HB3 ASP 72 - QB ALA 78 far 0 81 0 - 7.8-8.2 HB3 ASN 13 - QB ALA 78 far 0 89 0 - 8.5-10.8 Violated in 17 structures by 0.18 A. Peak 6447 from cnoeabs.peaks (3.06, 1.40, 17.56 ppm; 4.86 A): 3 out of 3 assignments used, quality = 0.98: HE2 LYS 77 + QB ALA 78 OK 85 97 90 98 2.7-6.5 4.9/6444=41, ~356=40...(12) HB2 SER 75 + QB ALA 78 OK 73 73 100 100 4.2-4.9 3.0/4460=92...(7) HE3 LYS 77 + QB ALA 78 OK 56 57 100 98 3.5-6.2 4.9/6444=41, ~356=40...(12) Violated in 0 structures by 0.00 A. Peak 6451 from cnoeabs.peaks (0.85, 4.16, 54.45 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 37 + HA ALA 78 OK 100 100 100 100 4.2-5.5 7159/2.1=100...(13) QG2 ILE 80 + HA ALA 78 OK 91 100 100 91 5.8-6.2 4.4/1197=63...(5) QG2 ILE 16 - HA ALA 78 far 9 89 10 - 6.0-6.7 Violated in 7 structures by 0.06 A. Peak 6452 from cnoeabs.peaks (0.34, 4.16, 54.45 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 37 + HA ALA 78 OK 99 99 100 100 3.7-4.3 7158/2.1=99, 6481/3.6=66...(12) HG13 ILE 80 - HA ALA 78 far 0 76 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 6454 from cnoeabs.peaks (1.18, 1.40, 17.56 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 37 + QB ALA 78 OK 100 100 100 100 3.2-4.3 2.1/7158=96, 3.2/7159=79...(17) QG2 THR 15 - QB ALA 78 far 0 81 0 - 9.6-10.2 Violated in 5 structures by 0.03 A. Peak 6455 from cnoeabs.peaks (0.85, 1.40, 17.56 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 37 + QB ALA 78 OK 100 100 100 100 2.1-3.2 7159=100, 1952/7158=55...(24) QG2 ILE 16 - QB ALA 78 far 0 78 0 - 5.5-6.1 QG2 ILE 80 - QB ALA 78 far 0 99 0 - 6.3-6.4 QG1 VAL 18 - QB ALA 78 far 0 87 0 - 9.0-9.8 QG1 VAL 30 - QB ALA 78 far 0 97 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6456 from cnoeabs.peaks (0.35, 1.40, 17.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + QB ALA 78 OK 100 100 100 100 1.9-2.4 7158=100, 1952/7159=56...(20) HG13 ILE 80 - QB ALA 78 far 0 87 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 6459 from cnoeabs.peaks (8.50, 1.67, 18.80 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: H TRP 82 + QB ALA 79 OK 99 100 100 99 4.3-4.8 1202/2.1=61...(14) H PHE 83 + QB ALA 79 OK 87 87 100 100 4.2-4.6 6602=72, 1208/2.1=65...(17) H ASP 72 - QB ALA 79 far 0 85 0 - 7.3-7.8 H ALA 98 - QB ALA 79 far 0 78 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 6461 from cnoeabs.peaks (7.98, 1.67, 18.80 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.98: H ASP 81 + QB ALA 79 OK 80 81 100 99 4.8-5.1 7133/953=74, 1121/364=71...(11) H PHE 34 + QB ALA 79 OK 76 98 85 91 5.5-6.3 723/4681=61...(10) H ASP 84 + QB ALA 79 OK 61 68 100 89 4.8-6.1 4.7/6602=46, 4.6/6607=44...(8) HE21 GLN 19 - QB ALA 79 far 0 63 0 - 8.7-14.2 H VAL 30 - QB ALA 79 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6462 from cnoeabs.peaks (7.87, 1.67, 18.80 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: H ALA 78 + QB ALA 79 OK 100 100 100 100 4.3-4.4 1119/953=89, 950/6442=73...(11) Violated in 9 structures by 0.02 A. Peak 6463 from cnoeabs.peaks (7.43, 1.67, 18.80 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 34 + QB ALA 79 OK 99 100 100 100 1.9-4.1 4681=78, 4635/6493=49...(24) H ALA 76 + QB ALA 79 OK 93 97 100 95 4.7-5.1 3.0/4466=63...(10) Violated in 1 structures by 0.01 A. Peak 6464 from cnoeabs.peaks (6.97, 1.67, 18.80 ppm; 3.56 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 70 + QB ALA 79 OK 99 100 100 99 2.3-3.1 2.2/6465=66...(29) QE PHE 83 + QB ALA 79 OK 91 92 100 99 2.0-3.0 2.2/4735=44, ~4799=37...(30) HZ PHE 83 + QB ALA 79 OK 67 81 100 83 3.5-4.6 3.8/4735=29...(14) QE PHE 88 - QB ALA 79 far 0 83 0 - 7.3-9.0 HZ PHE 88 - QB ALA 79 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6465 from cnoeabs.peaks (6.85, 1.67, 18.80 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.67: HZ PHE 70 + QB ALA 79 OK 67 71 100 94 2.0-3.0 4775=46, 4779/6493=28...(16) Violated in 0 structures by 0.00 A. Peak 6466 from cnoeabs.peaks (7.42, 4.27, 55.09 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 34 + HA ALA 79 OK 100 100 100 100 3.8-6.2 4681/2.1=98...(18) H ALA 76 - HA ALA 79 far 0 85 0 - 7.2-7.5 Violated in 9 structures by 0.20 A. Peak 6467 from cnoeabs.peaks (6.99, 4.27, 55.09 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 83 + HA ALA 79 OK 99 99 100 100 2.6-3.6 2.2/4799=86, ~4735=54...(19) QE PHE 70 + HA ALA 79 OK 72 73 100 98 4.3-5.5 ~4775=58, ~6465=56...(13) Violated in 0 structures by 0.00 A. Peak 6470 from cnoeabs.peaks (3.43, 1.67, 18.80 ppm; 4.12 A): 4 out of 4 assignments used, quality = 1.00: HA ILE 80 + QB ALA 79 OK 90 90 100 100 3.7-3.9 3.0/364=80, 6499/6475=57...(20) HB2 PHE 34 + QB ALA 79 OK 87 89 100 98 2.9-3.9 2.4/4681=62...(17) HB2 PHE 83 + QB ALA 79 OK 84 100 85 99 5.0-5.8 2.4/4735=53, ~4799=47...(17) HB2 PHE 70 + QB ALA 79 OK 44 100 70 63 5.3-5.8 5.8/6465=32, 4.4/6464=19...(6) Violated in 0 structures by 0.00 A. Peak 6471 from cnoeabs.peaks (3.42, 4.27, 55.09 ppm; 4.78 A): 3 out of 4 assignments used, quality = 1.00: HA ILE 80 + HA ALA 79 OK 99 99 100 100 4.7-4.9 ~364=60, 3.0/4320=46...(15) HB2 PHE 83 + HA ALA 79 OK 94 99 95 100 5.4-6.3 2.4/4799=90, 4.0/1208=61...(11) HB2 PHE 34 + HA ALA 79 OK 93 99 95 99 5.1-6.5 2.4/6466=66, ~4681=62...(12) HB2 PHE 70 - HA ALA 79 far 0 93 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 6472 from cnoeabs.peaks (1.85, 1.67, 18.80 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 37 + QB ALA 79 OK 100 100 100 100 2.7-3.2 3.0/5271=68, 3.2/5272=64...(28) HB ILE 16 + QB ALA 79 OK 99 100 100 100 4.2-5.0 3.2/6493=75, 7161=61...(15) HD3 LYS 77 - QB ALA 79 far 0 93 0 - 5.9-7.4 HB2 PRO 74 - QB ALA 79 far 0 90 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 6473 from cnoeabs.peaks (1.38, 1.67, 18.80 ppm; 3.58 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 78 + QB ALA 79 OK 93 93 100 100 3.7-3.9 361/953=66, 6441=65...(18) HG12 ILE 37 + QB ALA 79 OK 73 73 100 100 3.5-4.3 1.8/5271=73, 2.1/5272=65...(24) HG12 ILE 93 - QB ALA 79 far 0 68 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6474 from cnoeabs.peaks (1.18, 1.67, 18.80 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 37 + QB ALA 79 OK 100 100 100 100 1.9-3.2 5271=94, 5283/2.1=84...(27) QG2 THR 15 - QB ALA 79 far 0 85 0 - 6.6-7.4 HB3 LYS 41 - QB ALA 79 far 0 83 0 - 9.3-10.1 HB2 LEU 21 - QB ALA 79 far 0 85 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 6475 from cnoeabs.peaks (0.97, 1.67, 18.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 95 + QB ALA 79 OK 97 98 100 99 2.9-3.7 4599/6493=66...(20) QB ALA 66 - QB ALA 79 far 0 97 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 6476 from cnoeabs.peaks (1.38, 4.27, 55.09 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.98: HG12 ILE 37 + HA ALA 79 OK 92 92 100 100 3.2-3.4 5282=89, 1.8/5283=78...(28) QB ALA 78 + HA ALA 79 OK 75 76 100 99 3.6-3.7 361/3.0=55, 6441/2.1=45...(16) HB VAL 68 - HA ALA 79 far 0 78 0 - 7.5-9.0 HG12 ILE 93 - HA ALA 79 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6478 from cnoeabs.peaks (1.18, 4.27, 55.09 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 37 + HA ALA 79 OK 100 100 100 100 1.6-1.8 5283=100, 5271/2.1=78...(30) QG2 THR 15 - HA ALA 79 far 0 73 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 6486 from cnoeabs.peaks (0.84, 4.27, 55.09 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: QG2 ILE 37 + HA ALA 79 OK 99 99 100 100 2.5-3.1 5290=85, 5269/2.1=54...(32) QG2 ILE 16 - HA ALA 79 far 0 96 0 - 5.7-6.3 QG2 ILE 80 - HA ALA 79 far 0 100 0 - 6.1-6.1 QG1 VAL 18 - HA ALA 79 far 0 63 0 - 7.3-8.2 QG1 VAL 30 - HA ALA 79 far 0 100 0 - 7.9-9.2 QG2 ILE 40 - HA ALA 79 far 0 68 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6487 from cnoeabs.peaks (0.35, 4.27, 55.09 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + HA ALA 79 OK 100 100 100 100 1.9-3.3 2.1/5283=69, 5272/2.1=68...(34) HG13 ILE 80 - HA ALA 79 far 0 87 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 6488 from cnoeabs.peaks (0.23, 4.27, 55.09 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.78: QD1 ILE 16 + HA ALA 79 OK 78 78 100 100 4.2-5.2 4602/2.1=60, 6482/3.0=50...(19) Violated in 1 structures by 0.01 A. Peak 6490 from cnoeabs.peaks (0.84, 1.67, 18.80 ppm; 2.81 A): 2 out of 8 assignments used, quality = 1.00: QG2 ILE 37 + QB ALA 79 OK 99 99 100 100 2.0-2.7 5269=63, 5290/2.1=43...(35) QG2 ILE 16 + QB ALA 79 OK 92 96 100 96 3.2-3.8 4590=55, 3.1/6493=39...(21) QG2 ILE 80 - QB ALA 79 far 0 100 0 - 4.8-5.0 QG1 VAL 18 - QB ALA 79 far 0 63 0 - 5.3-6.1 QG1 VAL 30 - QB ALA 79 far 0 100 0 - 5.4-6.4 QG2 ILE 40 - QB ALA 79 far 0 68 0 - 6.3-7.0 QG2 VAL 30 - QB ALA 79 far 0 100 0 - 7.4-8.4 QG2 VAL 25 - QB ALA 79 far 0 73 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6491 from cnoeabs.peaks (0.35, 1.67, 18.80 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + QB ALA 79 OK 100 100 100 100 2.8-4.2 5272=100, 2.1/5271=73...(34) HG13 ILE 80 + QB ALA 79 OK 77 87 100 89 3.7-4.5 2.1/6495=46, 959/364=41...(10) Violated in 0 structures by 0.00 A. Peak 6492 from cnoeabs.peaks (0.68, 1.67, 18.80 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + QB ALA 79 OK 100 100 100 100 4.0-4.7 4598/6493=89...(13) Violated in 0 structures by 0.00 A. Peak 6493 from cnoeabs.peaks (0.26, 1.67, 18.80 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 16 + QB ALA 79 OK 99 99 100 100 1.8-2.8 4602=80, 4599/6475=37...(25) QD1 LEU 21 - QB ALA 79 far 0 85 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 6494 from cnoeabs.peaks (0.02, 1.67, 18.80 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 68 + QB ALA 79 OK 98 98 100 100 3.8-5.3 4596/6493=84...(12) Violated in 1 structures by 0.00 A. Peak 6495 from cnoeabs.peaks (-0.17, 1.67, 18.80 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 80 + QB ALA 79 OK 98 98 100 100 4.3-4.6 960/364=85, 6505/6475=71...(13) QD2 LEU 21 - QB ALA 79 far 0 89 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 6498 from cnoeabs.peaks (0.25, 3.42, 65.57 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 16 + HA ILE 80 OK 100 100 100 100 2.9-4.5 4599/6499=92...(23) QD1 LEU 21 - HA ILE 80 far 0 63 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6499 from cnoeabs.peaks (0.97, 3.42, 65.57 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 95 + HA ILE 80 OK 98 99 100 100 1.9-2.9 6890=58, 2.1/6513=55...(27) Violated in 0 structures by 0.00 A. Peak 6500 from cnoeabs.peaks (1.10, 3.42, 65.57 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HA ILE 80 OK 100 100 100 100 3.0-3.4 2.1/6499=91, 2.1/6513=83...(26) HG LEU 21 - HA ILE 80 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 6501 from cnoeabs.peaks (0.97, 1.72, 38.41 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 95 + HB ILE 80 OK 99 99 100 100 3.9-4.5 6499/3.0=87...(20) Violated in 0 structures by 0.00 A. Peak 6502 from cnoeabs.peaks (1.57, 1.72, 38.41 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.89: HG3 LYS 77 + HB ILE 80 OK 69 100 70 98 4.9-6.5 3.8/4471=63, 6422/3.2=30...(17) HG2 LYS 77 + HB ILE 80 OK 64 100 65 99 3.4-7.3 3.8/4471=63, 6549/367=33...(17) QB ALA 76 - HB ILE 80 poor 18 60 30 - 5.5-6.7 Violated in 10 structures by 0.48 A. Peak 6503 from cnoeabs.peaks (0.98, 1.45, 29.07 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 95 + HG12 ILE 80 OK 100 100 100 100 2.6-3.5 6505/2.1=75, 6496/958=58...(20) Violated in 0 structures by 0.00 A. Peak 6504 from cnoeabs.peaks (0.96, 0.36, 29.07 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.89: QG1 VAL 95 + HG13 ILE 80 OK 89 89 100 100 1.9-2.0 6503/1.8=74, 6505/2.1=74...(19) QB ALA 66 - HG13 ILE 80 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6505 from cnoeabs.peaks (0.98, -0.18, 12.89 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 95 + QD1 ILE 80 OK 100 100 100 100 3.1-3.5 6503/2.1=63, 6496/960=47...(26) QB ALA 66 - QD1 ILE 80 far 0 89 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6506 from cnoeabs.peaks (0.26, -0.18, 12.89 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 16 + QD1 ILE 80 OK 100 100 100 100 3.3-4.3 1302/4586=78...(26) QD1 LEU 21 - QD1 ILE 80 far 0 76 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 6507 from cnoeabs.peaks (1.58, -0.18, 12.89 ppm; 3.83 A): 3 out of 3 assignments used, quality = 0.99: QB ALA 76 + QD1 ILE 80 OK 91 92 100 99 3.1-4.5 4760/6537=55...(11) HG3 LYS 77 + QD1 ILE 80 OK 75 90 85 98 4.0-5.5 3.8/6528=55, 2.9/6525=37...(17) HG2 LYS 77 + QD1 ILE 80 OK 56 89 65 98 2.9-5.9 3.8/6528=55, 2.9/6525=37...(15) Violated in 0 structures by 0.00 A. Peak 6508 from cnoeabs.peaks (1.86, -0.18, 12.89 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 16 + QD1 ILE 80 OK 100 100 100 100 2.5-3.3 2.1/4586=84...(20) HD3 LYS 77 + QD1 ILE 80 OK 97 99 100 98 3.2-5.5 3311/6528=59, 6426=47...(13) HB ILE 37 - QD1 ILE 80 far 0 100 0 - 8.4-8.8 HB2 PRO 74 - QD1 ILE 80 far 0 78 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6513 from cnoeabs.peaks (1.95, 3.42, 65.57 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 95 + HA ILE 80 OK 99 100 100 100 1.9-2.4 2.1/6499=76, 2.1/6500=54...(20) HB2 LYS 77 - HA ILE 80 far 0 65 0 - 7.2-8.4 HG2 GLN 19 - HA ILE 80 far 0 73 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6514 from cnoeabs.peaks (2.78, 3.42, 65.57 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 84 + HA ILE 80 OK 100 100 100 100 2.4-5.0 1.8/6515=91...(12) HB3 PHE 34 - HA ILE 80 far 0 97 0 - 8.5-10.0 HB3 PHE 70 - HA ILE 80 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 6515 from cnoeabs.peaks (3.21, 3.42, 65.57 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.92: HB2 ASP 84 + HA ILE 80 OK 92 92 100 100 2.7-4.3 6519/3367=73...(11) HB2 PHE 97 - HA ILE 80 far 0 95 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6517 from cnoeabs.peaks (1.95, 0.84, 16.66 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 95 + QG2 ILE 80 OK 100 100 100 100 2.2-2.6 6513/3367=67...(25) HG2 GLN 19 - QG2 ILE 80 far 0 63 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 6518 from cnoeabs.peaks (2.77, 0.84, 16.66 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 84 + QG2 ILE 80 OK 100 100 100 100 2.0-4.1 1.8/6519=81, 6238=46...(13) HB3 PHE 70 - QG2 ILE 80 far 0 99 0 - 9.2-9.8 HB3 PHE 34 - QG2 ILE 80 far 0 100 0 - 9.4-10.5 Violated in 1 structures by 0.00 A. Peak 6519 from cnoeabs.peaks (3.21, 0.84, 16.66 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.82: HB2 ASP 84 + QG2 ILE 80 OK 82 83 100 99 1.9-3.0 1.8/6518=69, 6639=64...(13) HB2 PHE 97 - QG2 ILE 80 far 0 87 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 6520 from cnoeabs.peaks (3.79, 1.45, 29.07 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 77 + HG12 ILE 80 OK 100 100 100 100 2.5-3.7 6528/2.1=99, 1192/958=85...(16) HB3 SER 11 - HG12 ILE 80 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 6521 from cnoeabs.peaks (4.70, 1.45, 29.07 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HA SER 96 + HG12 ILE 80 OK 100 100 100 100 4.3-5.1 6955/2.1=100...(16) Violated in 0 structures by 0.00 A. Peak 6522 from cnoeabs.peaks (4.69, 0.36, 29.07 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA SER 96 + HG13 ILE 80 OK 99 99 100 100 2.9-3.8 6955/2.1=98, 7126/3.2=74...(17) Violated in 0 structures by 0.00 A. Peak 6523 from cnoeabs.peaks (3.19, -0.18, 12.89 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 84 + QD1 ILE 80 OK 98 99 100 99 4.8-6.1 6639/3372=81, ~6518=57...(8) HB2 PHE 97 + QD1 ILE 80 OK 97 97 100 100 3.9-4.3 6969=96, 2.4/6537=96...(11) Violated in 0 structures by 0.00 A. Peak 6524 from cnoeabs.peaks (2.89, -0.18, 12.89 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 97 + QD1 ILE 80 OK 100 100 100 100 3.8-4.2 2.4/6537=96, 6970=94...(12) Violated in 0 structures by 0.00 A. Peak 6525 from cnoeabs.peaks (2.10, -0.18, 12.89 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 77 + QD1 ILE 80 OK 100 100 100 100 3.4-4.2 3.0/6528=95, 6421=92...(22) HG2 PRO 74 - QD1 ILE 80 far 0 100 0 - 9.4-10.4 HB2 GLN 19 - QD1 ILE 80 far 0 98 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6526 from cnoeabs.peaks (1.95, -0.18, 12.89 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 95 + QD1 ILE 80 OK 100 100 100 100 4.3-5.0 2.1/6505=96...(16) HB2 LYS 77 + QD1 ILE 80 OK 65 65 100 100 3.6-5.0 3.0/6528=91, 1.8/6525=73...(20) HG2 GLN 19 - QD1 ILE 80 far 0 73 0 - 9.2-10.9 HG3 PRO 73 - QD1 ILE 80 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6527 from cnoeabs.peaks (1.84, 0.36, 29.07 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.92: HB ILE 16 + HG13 ILE 80 OK 92 92 100 100 2.2-3.3 ~4588=70, ~4586=66...(20) HD3 LYS 77 - HG13 ILE 80 far 11 73 15 - 5.6-8.2 HB2 LYS 94 - HG13 ILE 80 far 0 81 0 - 8.0-10.0 HB ILE 37 - HG13 ILE 80 far 0 96 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6528 from cnoeabs.peaks (3.80, -0.18, 12.89 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 77 + QD1 ILE 80 OK 99 99 100 100 1.9-2.4 6420=82, 4471/3389=38...(19) HB3 SER 11 - QD1 ILE 80 far 0 98 0 - 6.2-11.0 Violated in 0 structures by 0.00 A. Peak 6529 from cnoeabs.peaks (4.11, -0.18, 12.89 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.99: HB2 SER 96 + QD1 ILE 80 OK 99 99 100 100 4.0-4.6 6950=99, 3.0/6955=87...(15) HB THR 15 - QD1 ILE 80 far 0 90 0 - 6.8-7.4 HB THR 67 - QD1 ILE 80 far 0 95 0 - 7.2-8.5 HA THR 99 - QD1 ILE 80 far 0 73 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 6530 from cnoeabs.peaks (4.70, -0.18, 12.89 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HA SER 96 + QD1 ILE 80 OK 99 99 100 100 2.2-3.1 6955=97, 453/6968=53...(16) Violated in 0 structures by 0.00 A. Peak 6531 from cnoeabs.peaks (4.77, -0.18, 12.89 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 97 + QD1 ILE 80 OK 99 100 100 100 2.1-2.7 2.9/6968=61, 3.7/6537=53...(14) HA GLN 19 - QD1 ILE 80 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6533 from cnoeabs.peaks (5.19, -0.18, 12.89 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 16 + QD1 ILE 80 OK 97 97 100 100 3.2-3.9 4580=96, 3.2/4586=80...(22) HA LYS 94 - QD1 ILE 80 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 6534 from cnoeabs.peaks (4.97, 3.42, 65.57 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 95 + HA ILE 80 OK 99 99 100 100 4.5-5.1 3.2/6499=93, 3.0/6513=90...(15) HA VAL 18 + HA ILE 80 OK 64 98 75 87 6.1-7.0 3945/6500=40...(5) Violated in 0 structures by 0.00 A. Peak 6535 from cnoeabs.peaks (7.33, 0.36, 29.07 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 97 + HG13 ILE 80 OK 100 100 100 100 4.7-5.4 6537/2.1=99...(17) Violated in 0 structures by 0.00 A. Peak 6536 from cnoeabs.peaks (6.99, 0.36, 29.07 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.31: QE PHE 70 + HG13 ILE 80 OK 31 68 100 45 5.2-6.5 4803/6527=18...(6) HD21 ASN 13 - HG13 ILE 80 far 7 71 10 - 5.9-10.1 QE PHE 83 - HG13 ILE 80 far 0 97 0 - 7.1-7.8 HE22 GLN 19 - HG13 ILE 80 far 0 92 0 - 8.0-14.7 QE PHE 17 - HG13 ILE 80 far 0 83 0 - 8.2-9.9 Violated in 19 structures by 0.79 A. Peak 6537 from cnoeabs.peaks (7.33, -0.18, 12.89 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 97 + QD1 ILE 80 OK 100 100 100 100 2.3-2.9 6972=50, 1056/6968=42...(23) H GLY 38 - QD1 ILE 80 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6538 from cnoeabs.peaks (7.17, -0.18, 12.89 ppm; 3.98 A): 3 out of 3 assignments used, quality = 1.00: QE PHE 97 + QD1 ILE 80 OK 98 99 100 100 2.4-3.0 2.2/6537=82, 4768=55...(23) HZ PHE 97 + QD1 ILE 80 OK 74 76 100 98 2.9-3.9 3.8/6537=56, 2.2/4768=41...(21) H LYS 77 + QD1 ILE 80 OK 73 73 100 99 4.0-4.6 3.0/6528=73, 3.6/6386=43...(16) Violated in 0 structures by 0.00 A. Peak 6540 from cnoeabs.peaks (8.49, 1.72, 38.41 ppm; 5.27 A): 2 out of 3 assignments used, quality = 1.00: H TRP 82 + HB ILE 80 OK 99 100 100 99 4.3-4.5 4.6/367=79, 375/6552=53...(8) H PHE 83 + HB ILE 80 OK 90 95 100 95 5.3-5.6 6608/6501=52...(6) H ALA 98 - HB ILE 80 far 0 89 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 6541 from cnoeabs.peaks (8.50, 0.84, 16.66 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: H TRP 82 + QG2 ILE 80 OK 99 100 100 99 4.4-4.7 3.6/7125=70, 6577=50...(11) H PHE 83 + QG2 ILE 80 OK 85 87 100 98 4.6-4.9 6601/6518=38, 6609=37...(12) H ALA 98 - QG2 ILE 80 poor 16 78 20 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 6542 from cnoeabs.peaks (8.91, 0.84, 16.66 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.97: H SER 96 + QG2 ILE 80 OK 85 85 100 100 2.8-3.7 3.0/7126=69, 4.4/6517=48...(18) H PHE 97 + QG2 ILE 80 OK 80 81 100 99 3.2-3.9 3.6/7126=60, 6968/3.0=59...(13) H VAL 18 - QG2 ILE 80 far 0 65 0 - 7.0-7.9 H ALA 66 - QG2 ILE 80 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6543 from cnoeabs.peaks (9.38, 3.42, 65.57 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.97: H VAL 95 + HA ILE 80 OK 97 97 100 100 4.6-5.3 4.0/6499=86, 3.9/6513=84...(9) Violated in 1 structures by 0.00 A. Peak 6544 from cnoeabs.peaks (8.48, -0.18, 12.89 ppm; 4.76 A): 2 out of 5 assignments used, quality = 1.00: H ALA 98 + QD1 ILE 80 OK 99 99 100 100 3.8-4.5 7018=98, 457/6531=81...(11) H TRP 82 + QD1 ILE 80 OK 89 97 100 92 5.8-6.0 4.6/371=56, 6577/3372=35...(6) H THR 15 - QD1 ILE 80 far 3 65 5 - 6.2-6.9 H PHE 83 - QD1 ILE 80 far 0 100 0 - 6.4-6.7 H ASP 72 - QD1 ILE 80 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6545 from cnoeabs.peaks (8.90, -0.18, 12.89 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.98: H PHE 97 + QD1 ILE 80 OK 96 96 100 100 2.2-3.1 6968=88, 2.9/6531=58...(18) H SER 96 + QD1 ILE 80 OK 63 63 100 100 3.4-4.0 3.0/6955=61, 4.2/6505=43...(19) H ALA 66 - QD1 ILE 80 far 0 83 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6546 from cnoeabs.peaks (9.55, -0.18, 12.89 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.93: H PHE 17 + QD1 ILE 80 OK 93 93 100 100 3.8-4.4 4.4/4586=79, 3.6/4580=78...(12) Violated in 0 structures by 0.00 A. Peak 6550 from cnoeabs.peaks (1.71, 2.72, 40.30 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.99: HB ILE 80 + HB2 ASP 81 OK 99 99 100 100 3.6-4.9 367/963=98, 956/6511=76...(7) HD2 LYS 77 + HB2 ASP 81 OK 40 97 95 44 2.4-8.5 6438/4475=22...(3) Violated in 0 structures by 0.00 A. Peak 6551 from cnoeabs.peaks (1.40, 2.72, 40.30 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 78 + HB2 ASP 81 OK 100 100 100 100 4.6-5.1 2.1/4475=98, 6446=79...(8) HD3 LYS 86 - HB2 ASP 81 far 0 76 0 - 9.8-12.7 Violated in 17 structures by 0.15 A. Peak 6552 from cnoeabs.peaks (1.71, 2.63, 40.30 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.97: HB ILE 80 + HB3 ASP 81 OK 95 97 100 99 3.7-5.2 367/964=86, ~7125=52...(6) HD2 LYS 77 + HB3 ASP 81 OK 24 99 55 44 2.1-9.6 6438/4478=22...(3) Violated in 13 structures by 0.07 A. Peak 6553 from cnoeabs.peaks (1.40, 2.63, 40.30 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 78 + HB3 ASP 81 OK 100 100 100 100 4.7-5.4 2.1/4478=96, 6446/1.8=84...(6) HD3 LYS 86 - HB3 ASP 81 far 0 76 0 - 9.5-12.6 Violated in 7 structures by 0.05 A. Peak 6554 from cnoeabs.peaks (2.16, 4.31, 56.84 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.91: HB3 LYS 35 + HA ASP 32 OK 91 91 100 100 3.4-4.3 4442=81, 1.8/6555=79...(12) Violated in 0 structures by 0.00 A. Peak 6555 from cnoeabs.peaks (2.04, 4.31, 56.84 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.87: HB2 LYS 35 + HA ASP 32 OK 87 87 100 100 2.0-2.7 4440=90, 1.8/6554=77...(14) HB3 GLN 36 - HA ASP 32 far 0 56 0 - 6.6-7.1 HB2 LYS 86 - HA ASP 81 far 0 63 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6557 from cnoeabs.peaks (7.55, 2.54, 30.57 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 83 + HB2 TRP 82 OK 100 100 100 100 4.7-5.0 4721/4580=65...(13) H ILE 80 + HB2 TRP 82 OK 86 89 100 97 4.9-5.1 3.6/4483=61...(10) Violated in 4 structures by 0.01 A. Peak 6558 from cnoeabs.peaks (7.96, 2.54, 30.57 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: H ASP 81 + HB2 TRP 82 OK 99 100 100 99 4.5-4.8 4.6/967=72, 6548=67...(8) H ASP 84 + HB2 TRP 82 OK 96 99 100 97 5.2-6.4 4.7/378=66, 372/967=42...(7) Violated in 0 structures by 0.00 A. Peak 6559 from cnoeabs.peaks (7.00, 2.54, 30.57 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.95: QE PHE 83 + HB2 TRP 82 OK 95 95 100 100 4.7-5.1 4839/4580=81, ~6563=73...(14) QE PHE 70 - HB2 TRP 82 far 0 60 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 6560 from cnoeabs.peaks (7.00, 4.36, 59.12 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 83 + HA TRP 82 OK 89 89 100 100 5.4-5.9 6559/3.0=73, 6589/3.6=69...(11) Violated in 20 structures by 0.20 A. Peak 6561 from cnoeabs.peaks (7.55, 3.09, 30.57 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 83 + HB3 TRP 82 OK 99 99 100 100 3.2-3.6 4721/4581=71...(15) H ILE 80 + HB3 TRP 82 OK 77 78 100 98 4.8-5.0 3.6/4485=69, 6557/1.8=40...(10) Violated in 0 structures by 0.00 A. Peak 6562 from cnoeabs.peaks (7.95, 3.09, 30.57 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: H ASP 81 + HB3 TRP 82 OK 100 100 100 100 5.0-5.3 4.6/968=74, 6548/1.8=65...(9) H ASP 84 + HB3 TRP 82 OK 97 100 100 98 4.5-5.3 4.7/379=65, 372/968=43...(8) Violated in 0 structures by 0.00 A. Peak 6563 from cnoeabs.peaks (6.95, 3.09, 30.57 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 83 + HB3 TRP 82 OK 96 100 100 96 4.3-4.5 4723/4581=51...(10) QE PHE 70 - HB3 TRP 82 far 0 87 0 - 6.6-7.6 Violated in 20 structures by 0.28 A. Peak 6564 from cnoeabs.peaks (7.55, 5.26, 126.58 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 83 + HD1 TRP 82 OK 99 99 100 100 2.1-2.8 2.2/4839=97, 4801=82...(13) H ILE 80 - HD1 TRP 82 far 0 78 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 6565 from cnoeabs.peaks (6.96, 5.26, 126.58 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.99: HZ PHE 83 + HD1 TRP 82 OK 98 99 100 99 3.8-4.3 3.8/4721=58...(9) QE PHE 83 + HD1 TRP 82 OK 56 60 100 94 2.0-2.8 2.2/4721=81, 6566/2.6=28...(7) QE PHE 70 - HD1 TRP 82 far 0 94 0 - 7.7-9.2 QE PHE 88 - HD1 TRP 82 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 6567 from cnoeabs.peaks (1.38, 2.54, 30.57 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.98: HG12 ILE 37 + HB2 TRP 82 OK 92 92 100 100 3.8-4.7 2.1/5278=95, 1.8/6568=77...(15) QB ALA 78 + HB2 TRP 82 OK 76 76 100 100 3.1-3.6 7158/5278=64...(11) Violated in 0 structures by 0.00 A. Peak 6568 from cnoeabs.peaks (1.17, 2.54, 30.57 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 37 + HB2 TRP 82 OK 99 99 100 100 3.1-4.3 2.1/5278=97, 5280=94...(16) Violated in 0 structures by 0.00 A. Peak 6569 from cnoeabs.peaks (1.39, 3.09, 30.57 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 78 + HB3 TRP 82 OK 100 100 100 100 4.0-4.5 7158/5277=89...(10) HD3 LYS 86 - HB3 TRP 82 far 0 63 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6570 from cnoeabs.peaks (1.39, 5.26, 126.58 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.87: QB ALA 78 + HD1 TRP 82 OK 69 98 70 100 6.0-6.6 7158/4729=83, 6435=67...(10) HG12 ILE 37 + HD1 TRP 82 OK 60 60 100 100 3.2-4.4 2.1/4729=93, 1.8/5316=72...(10) Violated in 0 structures by 0.00 A. Peak 6579 from cnoeabs.peaks (2.68, 4.36, 59.12 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HE3 LYS 86 - HA TRP 82 lone 1 92 75 1 4.3-8.3 Violated in 15 structures by 0.94 A. Peak 6580 from cnoeabs.peaks (0.34, 4.36, 59.12 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 37 + HA TRP 82 OK 99 99 100 100 4.1-4.4 5277/3.0=79, 5278/3.0=78...(21) HG13 ILE 80 - HA TRP 82 far 0 76 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 6581 from cnoeabs.peaks (0.85, 2.54, 30.57 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 37 + HB2 TRP 82 OK 100 100 100 100 4.2-4.9 1952/5278=84...(17) QG2 ILE 80 - HB2 TRP 82 far 0 100 0 - 6.4-6.8 QG2 ILE 16 - HB2 TRP 82 far 0 89 0 - 7.7-8.2 QG1 VAL 18 - HB2 TRP 82 far 0 76 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 6582 from cnoeabs.peaks (0.35, 2.54, 30.57 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + HB2 TRP 82 OK 100 100 100 100 2.0-2.4 5278=100, 5277/1.8=78...(21) HG13 ILE 80 - HB2 TRP 82 far 0 87 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 6583 from cnoeabs.peaks (0.84, 3.09, 30.57 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 37 + HB3 TRP 82 OK 99 99 100 100 4.1-4.8 3.3/5277=87, 6581/1.8=84...(19) QG2 ILE 80 + HB3 TRP 82 OK 73 100 90 82 6.2-6.6 6541/968=39, 6609/379=31...(5) QG2 ILE 16 - HB3 TRP 82 far 0 96 0 - 7.2-8.0 QG1 VAL 18 - HB3 TRP 82 far 0 63 0 - 7.8-9.1 QG1 VAL 30 - HB3 TRP 82 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6584 from cnoeabs.peaks (0.35, 3.09, 30.57 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + HB3 TRP 82 OK 100 100 100 100 2.4-2.8 5277=100, 5278/1.8=74...(23) HG13 ILE 80 - HB3 TRP 82 far 0 87 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 6586 from cnoeabs.peaks (0.34, 5.26, 126.58 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 37 + HD1 TRP 82 OK 97 97 100 100 3.5-4.0 5315=95, 2.1/4727=78...(16) HG13 ILE 80 - HD1 TRP 82 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6592 from cnoeabs.peaks (6.89, 7.55, 131.99 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 34 + QD PHE 83 OK 100 100 100 100 3.5-4.9 3.8/4813=70...(18) QE PHE 34 + QD PHE 83 OK 98 98 100 100 2.0-3.6 2.2/4813=91, 5212/2.4=71...(21) Violated in 0 structures by 0.00 A. Peak 6593 from cnoeabs.peaks (6.98, 3.48, 40.44 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 83 + HB3 PHE 83 OK 100 100 100 100 4.4-4.4 4.4=100 QE PHE 70 - HB3 PHE 83 far 9 90 10 - 6.6-7.7 HE22 GLN 19 - HB3 PHE 83 far 0 71 0 - 9.6-14.0 HZ PHE 88 - HB3 PHE 83 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 6594 from cnoeabs.peaks (6.88, 3.48, 40.44 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + HB3 PHE 83 OK 100 100 100 100 3.0-4.9 4833/6838=66, 5212=61...(18) HZ PHE 34 + HB3 PHE 83 OK 88 99 90 100 3.3-6.1 4829/6838=65...(15) Violated in 3 structures by 0.01 A. Peak 6595 from cnoeabs.peaks (6.22, 3.48, 40.44 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 33 + HB3 PHE 83 OK 100 100 100 100 3.4-4.4 5156=97, 4664/2.4=96...(11) QD PHE 88 + HB3 PHE 83 OK 25 99 30 82 6.4-8.1 6813/6838=43...(5) Violated in 0 structures by 0.00 A. Peak 6596 from cnoeabs.peaks (6.98, 3.43, 40.44 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 83 + HB2 PHE 83 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 70 - HB2 PHE 83 far 0 96 0 - 7.5-8.7 HZ PHE 88 - HB2 PHE 83 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 6597 from cnoeabs.peaks (6.88, 3.43, 40.44 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + HB2 PHE 83 OK 100 100 100 100 4.1-4.8 5212/1.8=59...(18) HZ PHE 34 + HB2 PHE 83 OK 86 96 90 99 4.2-6.4 4829/6614=56, ~5212=43...(17) Violated in 3 structures by 0.01 A. Peak 6598 from cnoeabs.peaks (6.22, 3.43, 40.44 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 33 + HB2 PHE 83 OK 100 100 100 100 2.3-3.9 5157=100, 4664/2.4=94...(12) QD PHE 88 + HB2 PHE 83 OK 56 100 70 80 5.2-7.2 6813/6614=39...(7) Violated in 0 structures by 0.00 A. Peak 6599 from cnoeabs.peaks (4.27, 7.55, 131.99 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 79 + QD PHE 83 OK 99 99 100 100 3.2-3.7 2.1/4735=94, 1208/4.4=55...(24) HA3 GLY 85 - QD PHE 83 far 0 96 0 - 7.1-8.3 HA VAL 68 - QD PHE 83 far 0 62 0 - 8.4-10.5 HA ASP 32 - QD PHE 83 far 0 60 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6600 from cnoeabs.peaks (7.43, 3.41, 39.73 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 34 + HB2 PHE 34 OK 100 100 100 100 2.3-2.7 2.4=100 H ALA 76 - HB2 PHE 34 far 0 95 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 6604 from cnoeabs.peaks (1.09, 3.43, 40.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HB2 PHE 83 OK 100 100 100 100 2.6-3.2 6884/1.8=90...(16) HG LEU 21 - HB2 PHE 83 far 0 98 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 6605 from cnoeabs.peaks (1.09, 3.48, 40.44 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HB3 PHE 83 OK 100 100 100 100 1.9-2.5 6884=99, 6604/1.8=74...(18) HG LEU 21 - HB3 PHE 83 far 0 98 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 6606 from cnoeabs.peaks (1.52, 3.48, 40.44 ppm; 5.10 A): 2 out of 5 assignments used, quality = 1.00: HG13 ILE 93 + HB3 PHE 83 OK 100 100 100 100 4.7-5.4 2.1/6838=98...(12) HG2 LYS 86 + HB3 PHE 83 OK 73 73 100 100 4.3-5.3 6617/3.0=64, ~6664=63...(16) HD2 LYS 86 - HB3 PHE 83 far 0 76 0 - 6.8-7.7 HB3 LYS 94 - HB3 PHE 83 far 0 87 0 - 8.5-9.3 HG2 LYS 94 - HB3 PHE 83 far 0 95 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6607 from cnoeabs.peaks (1.66, 7.55, 131.99 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 79 + QD PHE 83 OK 99 99 100 100 2.3-3.1 2.1/4799=97...(25) HB VAL 18 - QD PHE 83 far 11 71 15 - 6.3-7.9 HD3 LYS 94 - QD PHE 83 far 0 92 0 - 8.1-9.9 HD2 LYS 94 - QD PHE 83 far 0 92 0 - 8.2-9.6 HG12 ILE 40 - QD PHE 83 far 0 78 0 - 8.3-9.4 HD3 LYS 35 - QD PHE 83 far 0 76 0 - 9.7-10.9 HG3 GLN 19 - QD PHE 83 far 0 92 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 6613 from cnoeabs.peaks (0.99, 3.43, 40.44 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 95 + HB2 PHE 83 OK 99 99 100 100 4.3-5.1 2.1/6604=94, 6615/1.8=82...(15) QB ALA 66 - HB2 PHE 83 far 0 68 0 - 9.2-11.1 Violated in 3 structures by 0.01 A. Peak 6614 from cnoeabs.peaks (0.78, 3.43, 40.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 93 + HB2 PHE 83 OK 99 99 100 100 2.4-3.4 6838/1.8=86, 6807/2.4=58...(18) Violated in 0 structures by 0.00 A. Peak 6615 from cnoeabs.peaks (0.98, 3.48, 40.44 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 95 + HB3 PHE 83 OK 100 100 100 100 3.1-4.0 2.1/6884=98, 6891=86...(16) QB ALA 66 - HB3 PHE 83 far 0 89 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 6616 from cnoeabs.peaks (0.79, 3.48, 40.44 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 93 + HB3 PHE 83 OK 100 100 100 100 3.3-4.0 6838=100, 6839/1.8=77...(18) QG2 VAL 25 - HB3 PHE 83 far 0 65 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 6617 from cnoeabs.peaks (1.50, 4.66, 59.51 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HG2 LYS 86 + HA PHE 83 OK 99 100 100 100 1.9-2.3 6663=81, 1.8/6664=54...(11) HG13 ILE 93 - HA PHE 83 far 0 81 0 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 6619 from cnoeabs.peaks (9.37, 4.46, 58.26 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: H VAL 95 + HA ASP 84 OK 100 100 100 100 1.8-3.0 6875=95, 438/6626=51...(10) Violated in 0 structures by 0.00 A. Peak 6620 from cnoeabs.peaks (9.37, 3.19, 41.76 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H VAL 95 + HB2 ASP 84 OK 100 100 100 100 3.3-4.2 6874=100, 6873/1.8=84...(11) Violated in 0 structures by 0.00 A. Peak 6622 from cnoeabs.peaks (8.01, 4.46, 58.26 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: H LYS 86 + HA ASP 84 OK 99 100 100 99 3.6-4.2 398/395=78, 3.6/7165=52...(11) Violated in 1 structures by 0.00 A. Peak 6624 from cnoeabs.peaks (9.38, 2.78, 41.76 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: H VAL 95 + HB3 ASP 84 OK 99 99 100 100 3.3-5.6 6873=99, 6874/1.8=94...(10) Violated in 15 structures by 0.22 A. Peak 6626 from cnoeabs.peaks (5.19, 4.46, 58.26 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 94 + HA ASP 84 OK 100 100 100 100 2.9-4.0 6864=83, 438/6619=68...(11) HA ILE 16 - HA ASP 84 far 0 98 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6629 from cnoeabs.peaks (1.96, 4.46, 58.26 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 95 + HA ASP 84 OK 97 97 100 100 2.4-3.4 2.1/6635=84, 6877=75...(21) HG2 GLN 19 - HA ASP 84 far 0 85 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 6630 from cnoeabs.peaks (1.96, 3.19, 41.76 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.97: HB VAL 95 + HB2 ASP 84 OK 97 97 100 100 2.6-3.8 6879=94, 2.1/6885=67...(20) HB2 LYS 77 - HB2 ASP 84 far 0 78 0 - 9.0-10.9 HG2 GLN 19 - HB2 ASP 84 far 0 85 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 6631 from cnoeabs.peaks (1.95, 2.78, 41.76 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB VAL 95 + HB3 ASP 84 OK 100 100 100 100 2.2-5.0 6880=95, 6879/1.8=86...(18) HG3 PRO 73 - HB3 PHE 70 far 0 99 0 - 7.8-8.2 HG2 GLN 19 - HB3 ASP 84 far 0 63 0 - 9.3-13.5 Violated in 16 structures by 0.21 A. Peak 6635 from cnoeabs.peaks (1.09, 4.46, 58.26 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 95 + HA ASP 84 OK 98 98 100 100 1.9-2.9 6882=95, 2.1/6629=50...(25) HG LEU 21 - HA ASP 84 far 0 95 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 6636 from cnoeabs.peaks (0.98, 4.46, 58.26 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 95 + HA ASP 84 OK 100 100 100 100 4.0-4.8 2.1/6635=96, 2.1/6629=86...(19) Violated in 10 structures by 0.08 A. Peak 6637 from cnoeabs.peaks (1.08, 3.19, 41.76 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 95 + HB2 ASP 84 OK 95 95 100 100 3.4-4.4 6885=92, 2.1/6630=85...(19) Violated in 0 structures by 0.00 A. Peak 6638 from cnoeabs.peaks (0.98, 3.19, 41.76 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 95 + HB2 ASP 84 OK 100 100 100 100 4.2-5.1 2.1/6630=94, 2.1/6885=92...(20) Violated in 4 structures by 0.00 A. Peak 6639 from cnoeabs.peaks (0.85, 3.19, 41.76 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + HB2 ASP 84 OK 100 100 100 100 1.9-3.0 6519=79, 6518/1.8=77...(13) QG2 ILE 16 - HB2 ASP 84 far 0 89 0 - 6.6-8.0 QG1 VAL 18 - HB2 ASP 84 far 0 76 0 - 6.6-7.5 QG2 ILE 37 - HB2 ASP 84 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6642 from cnoeabs.peaks (4.46, 3.88, 45.91 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: HA ASP 84 + HA2 GLY 85 OK 100 100 100 100 4.3-4.4 7165=96, 395/3.0=83...(11) HA LYS 86 + HA2 GLY 85 OK 72 100 100 72 4.4-4.8 ~398=33, ~1126=32...(4) HA PHE 88 - HA2 GLY 85 far 0 76 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 6643 from cnoeabs.peaks (4.47, 4.26, 45.91 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.99: HA ASP 84 + HA3 GLY 85 OK 97 97 100 100 4.4-4.5 395/3.0=83, 7165/1.8=75...(11) HA LYS 86 + HA3 GLY 85 OK 76 99 100 77 4.4-4.8 ~398=35, ~1126=34...(6) HA PHE 88 - HA3 GLY 85 far 0 93 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6644 from cnoeabs.peaks (5.19, 4.26, 45.91 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 94 + HA3 GLY 85 OK 100 100 100 100 3.7-5.8 6627/3.0=91, 6863/1.8=83...(14) Violated in 6 structures by 0.07 A. Peak 6645 from cnoeabs.peaks (5.18, 3.88, 45.91 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 94 + HA2 GLY 85 OK 100 100 100 100 3.2-5.4 6627/3.0=87, 6863=83...(10) Violated in 2 structures by 0.02 A. Peak 6650 from cnoeabs.peaks (2.18, 3.88, 45.91 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.94: HB3 PRO 92 + HA2 GLY 85 OK 94 98 100 95 4.6-6.7 1.8/6651=81, 6653/1.8=47...(5) HG3 PRO 92 - HA2 GLY 85 far 10 100 10 - 6.6-8.8 HG3 GLU 87 - HA2 GLY 85 far 0 85 0 - 6.8-8.9 HB2 PHE 88 - HA2 GLY 85 far 0 100 0 - 8.2-11.2 Violated in 13 structures by 0.37 A. Peak 6651 from cnoeabs.peaks (1.85, 3.88, 45.91 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.89: HB2 PRO 92 + HA2 GLY 85 OK 89 93 100 96 4.3-6.6 1.8/6650=82, 6654/1.8=55...(4) Violated in 5 structures by 0.22 A. Peak 6652 from cnoeabs.peaks (1.50, 3.88, 45.91 ppm; 5.34 A): 3 out of 3 assignments used, quality = 0.89: HG13 ILE 93 + HA2 GLY 85 OK 60 68 100 89 4.1-5.9 6810/3.6=42, 6648/3.0=40...(7) HG2 LYS 94 + HA2 GLY 85 OK 54 97 65 86 4.8-8.6 4.0/6645=63, ~6647=25...(8) HG2 LYS 86 + HA2 GLY 85 OK 41 100 45 91 6.0-7.2 3582/3.6=79...(5) Violated in 0 structures by 0.00 A. Peak 6653 from cnoeabs.peaks (2.16, 4.26, 45.91 ppm; 5.48 A): 2 out of 7 assignments used, quality = 0.97: HB3 PRO 92 + HA3 GLY 85 OK 97 100 100 97 4.8-6.9 6650/1.8=73, ~6651=67...(4) HG2 GLU 65 + HA3 GLY 64 OK 22 30 100 72 3.9-5.3 897/3.6=49, 1.8/6006=24...(7) HG3 GLU 65 - HA3 GLY 64 poor 18 30 100 60 3.6-6.6 898/3.6=33, 6006/4.9=16...(5) HG3 PRO 92 - HA3 GLY 85 far 10 98 10 - 6.7-9.1 HB2 PHE 88 - HA3 GLY 64 far 0 52 0 - 8.0-9.7 HB2 PHE 88 - HA3 GLY 85 far 0 95 0 - 8.5-11.1 HB VAL 30 - HA3 GLY 64 far 0 30 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 6654 from cnoeabs.peaks (1.85, 4.26, 45.91 ppm; 4.78 A): 2 out of 4 assignments used, quality = 0.68: HB2 PRO 92 + HA3 GLY 85 OK 56 93 65 92 4.3-6.7 6651/1.8=66, ~6650=52...(4) HB2 LYS 63 + HA3 GLY 64 OK 28 30 100 94 4.8-5.6 ~289=44, 4261/3.0=38...(11) HB3 GLU 65 - HA3 GLY 64 poor 8 29 95 31 5.8-6.3 3.0/6006=15, 3.0/6653=9...(4) HB2 LYS 61 - HA3 GLY 64 far 0 49 0 - 7.9-10.0 Violated in 4 structures by 0.02 A. Peak 6655 from cnoeabs.peaks (1.50, 4.26, 45.91 ppm; 5.50 A): 5 out of 6 assignments used, quality = 0.99: HG13 ILE 93 + HA3 GLY 85 OK 88 90 100 98 4.4-6.0 6810/3.6=63, 6648/3.0=56...(8) HG2 LYS 86 + HA3 GLY 85 OK 80 97 90 91 6.0-7.2 3582/3.6=79, 4.0/6643=34...(4) HB3 LEU 62 + HA3 GLY 64 OK 41 41 100 100 3.7-4.9 5965/3.0=69, ~5964=66...(14) HB3 LYS 63 + HA3 GLY 64 OK 36 36 100 99 4.7-5.6 ~4261=63, ~289=59...(12) HG2 LYS 94 + HA3 GLY 85 OK 28 100 30 92 5.4-8.6 4.0/6644=65, 6652/1.8=28...(9) HG LEU 53 - HA3 GLY 64 far 0 57 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 6656 from cnoeabs.peaks (1.11, 4.26, 45.91 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 95 + HA3 GLY 85 OK 93 95 100 99 5.1-6.1 6649/3.0=77, 6657/3.6=64...(10) HG LEU 21 + HA3 GLY 64 OK 55 55 100 100 4.7-5.7 60/4835=61, ~5993=53...(13) QG2 VAL 95 - HA3 GLY 64 far 0 52 0 - 9.5-10.7 Violated in 13 structures by 0.12 A. Peak 6661 from cnoeabs.peaks (4.66, 2.07, 32.16 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 83 + HB2 LYS 86 OK 100 100 100 100 3.2-4.2 6662/1.8=82, 6617/2.8=78...(11) HA PRO 92 - HB2 LYS 86 lone 0 100 25 1 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 6662 from cnoeabs.peaks (4.65, 2.28, 32.16 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 83 + HB3 LYS 86 OK 99 99 100 100 2.0-3.1 6617/2.8=70, 6661/1.8=69...(12) HA PRO 92 - HB3 LYS 86 far 0 100 0 - 5.9-6.5 HA GLN 48 - HG2 MET 50 far 0 73 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 6663 from cnoeabs.peaks (4.65, 1.50, 25.90 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 83 + HG2 LYS 86 OK 99 99 100 100 1.9-2.3 6617=98, 6664/1.8=67...(11) HA PRO 92 - HG2 LYS 86 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 6664 from cnoeabs.peaks (4.64, 1.25, 25.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.88: HA PHE 83 + HG3 LYS 86 OK 88 89 100 100 2.1-3.0 6663/1.8=75, 6662/2.8=55...(11) HA PRO 92 - HG3 LYS 86 far 0 95 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 6665 from cnoeabs.peaks (4.65, 1.54, 27.73 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 83 + HD2 LYS 86 OK 96 96 100 100 4.1-4.8 6666/1.8=80...(11) HA PRO 92 - HD2 LYS 86 far 0 99 0 - 7.0-8.2 Violated in 17 structures by 0.23 A. Peak 6666 from cnoeabs.peaks (4.65, 1.42, 27.73 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 83 + HD3 LYS 86 OK 99 99 100 100 4.1-4.8 6665/1.8=72...(11) HA PRO 92 - HD3 LYS 86 far 0 100 0 - 6.3-7.9 HA GLN 48 - HG13 ILE 51 far 0 76 0 - 7.5-10.0 Violated in 19 structures by 0.55 A. Peak 6672 from cnoeabs.peaks (7.56, 2.07, 32.16 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 83 + HB2 LYS 86 OK 99 99 100 100 3.8-4.5 6673/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 6673 from cnoeabs.peaks (7.55, 2.28, 32.16 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 83 + HB3 LYS 86 OK 100 100 100 100 3.2-3.8 4734=67, 6672/1.8=65...(15) H ILE 80 - HB3 LYS 86 far 0 89 0 - 8.9-9.8 HE21 GLN 48 - HG2 MET 50 far 0 52 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 6674 from cnoeabs.peaks (7.54, 1.50, 25.90 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 83 + HG2 LYS 86 OK 95 95 100 100 2.0-3.2 3.7/6617=74, 6673/2.8=69...(11) H ILE 80 - HG2 LYS 86 far 0 65 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 6675 from cnoeabs.peaks (7.55, 1.25, 25.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 83 + HG3 LYS 86 OK 100 100 100 100 3.3-4.8 6674/1.8=82, 6673/2.8=80...(11) H ILE 80 - HG3 LYS 86 far 0 89 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6676 from cnoeabs.peaks (7.56, 1.54, 27.73 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 83 + HD2 LYS 86 OK 99 99 100 100 4.6-5.6 6677/1.8=88, 3.7/6665=73...(11) Violated in 5 structures by 0.05 A. Peak 6677 from cnoeabs.peaks (7.56, 1.42, 27.73 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 83 + HD3 LYS 86 OK 100 100 100 100 4.6-5.9 6676/1.8=69...(11) H TYR 33 - HG13 ILE 51 far 0 50 0 - 8.1-9.5 HE21 GLN 48 - HG13 ILE 51 far 0 64 0 - 8.3-11.3 QD PHE 83 - HG13 ILE 51 far 0 92 0 - 9.4-12.0 Violated in 19 structures by 0.75 A. Peak 6678 from cnoeabs.peaks (8.49, 2.28, 32.16 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: H PHE 83 + HB3 LYS 86 OK 98 98 100 100 4.8-5.6 3.0/6662=85, 4.4/6673=61...(10) H THR 42 + HG2 MET 50 OK 75 75 100 100 2.8-4.2 3.0/5025=67, 4.6/5525=58...(13) H TRP 82 - HB3 LYS 86 far 0 99 0 - 6.8-7.8 H LEU 21 - HB3 LYS 86 far 0 85 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6680 from cnoeabs.peaks (8.88, 1.42, 27.73 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.90: H MET 50 + HG13 ILE 51 OK 90 90 100 100 3.5-5.7 5709/2.1=89, 221/5.2=63...(16) Violated in 2 structures by 0.02 A. Peak 6681 from cnoeabs.peaks (1.67, 2.45, 42.29 ppm; 4.17 A): 2 out of 7 assignments used, quality = 0.85: HB3 LYS 61 + HB3 ASP 56 OK 62 69 100 89 3.5-5.5 3.6/5942=54, 1.8/6682=41...(8) HD3 LYS 63 + HB3 ASP 56 OK 62 75 90 91 1.9-6.2 7214/3.0=47, ~7103=38...(8) HD2 LYS 61 - HB3 ASP 56 poor 15 75 20 - 4.7-7.8 HD3 LYS 61 - HB3 ASP 56 far 8 75 10 - 5.2-7.7 HG2 ARG 57 - HB3 ASP 56 far 7 74 10 - 5.6-8.5 HG3 ARG 57 - HB3 ASP 56 far 0 76 0 - 6.0-8.1 QB ALA 79 - HE2 LYS 86 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 6682 from cnoeabs.peaks (1.86, 2.45, 42.29 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.71: HB2 LYS 61 + HB3 ASP 56 OK 56 61 100 92 4.1-5.5 3.6/5942=65, 1.8/6681=44...(6) HB2 LYS 63 + HB3 ASP 56 OK 33 51 85 76 5.1-6.6 2.9/7111=32, 2.9/7111=32...(5) HB2 GLU 87 - HE2 LYS 86 poor 13 65 20 - 4.9-8.3 HB ILE 37 - HE2 LYS 86 far 0 100 0 - 8.8-10.6 Violated in 3 structures by 0.01 A. Peak 6684 from cnoeabs.peaks (3.92, 1.80, 36.11 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.57: HD3 PRO 92 + HG2 GLU 87 OK 57 98 60 96 3.7-8.2 3.6/7166=68...(5) Violated in 11 structures by 1.18 A. Peak 6685 from cnoeabs.peaks (3.62, 1.80, 36.11 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.87: HA2 GLY 90 + HG2 GLU 87 OK 87 87 100 100 3.8-5.9 1.8/6744=86, 3.6/6749=82...(14) Violated in 9 structures by 0.08 A. Peak 6686 from cnoeabs.peaks (3.61, 1.88, 31.71 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 90 + HB2 GLU 87 OK 99 99 100 100 4.5-5.0 6740=98, 6742/1.8=91...(12) HA2 GLY 90 - HB2 PRO 92 far 0 68 0 - 9.1-9.4 Violated in 7 structures by 0.04 A. Peak 6687 from cnoeabs.peaks (3.60, 1.56, 31.71 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 90 + HB3 GLU 87 OK 100 100 100 100 3.4-3.9 6742=93, 1.8/6745=85...(13) Violated in 0 structures by 0.00 A. Peak 6688 from cnoeabs.peaks (4.47, 2.20, 36.11 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.96: HA LYS 86 + HG3 GLU 87 OK 94 100 100 94 3.3-4.8 402/1005=92...(3) HA PHE 88 + HG3 GLU 87 OK 34 89 40 97 4.6-6.9 3.0/4363=60, ~4362=45...(9) HA ASP 84 - HG3 GLU 87 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6689 from cnoeabs.peaks (4.77, 2.20, 36.11 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 19 + HG2 GLU 65 OK 87 87 100 100 2.2-5.3 6007/1.8=72...(14) HA TYR 54 - HG2 GLU 65 far 14 97 15 - 4.5-7.9 HA THR 55 - HG2 GLU 65 far 6 62 10 - 5.1-9.2 Violated in 3 structures by 0.10 A. Peak 6690 from cnoeabs.peaks (5.33, 2.20, 36.11 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.60: HA ASN 91 + HG3 GLU 87 OK 60 100 60 100 4.8-7.4 6691/1.8=83, ~6749=63...(11) Violated in 15 structures by 0.93 A. Peak 6691 from cnoeabs.peaks (5.33, 1.80, 36.11 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 91 + HG2 GLU 87 OK 100 100 100 100 3.7-6.7 3.0/6749=83, 6690/1.8=78...(13) Violated in 8 structures by 0.51 A. Peak 6694 from cnoeabs.peaks (8.46, 1.88, 31.71 ppm; 4.17 A): 3 out of 7 assignments used, quality = 0.91: H ILE 93 + HB2 PRO 92 OK 67 67 100 100 2.8-3.5 4.1=100 H GLY 90 + HB2 GLU 87 OK 60 60 100 99 3.7-5.1 3.0/6686=50, 3.0/6743=41...(13) H ILE 93 + HB2 GLU 87 OK 34 99 35 97 5.0-6.6 7206/3.0=77, 6699/413=46...(7) H THR 42 - HB2 LYS 44 far 0 44 0 - 6.6-8.9 H THR 42 - HB3 LYS 44 far 0 52 0 - 7.3-9.1 H LEU 21 - HB2 PRO 92 far 0 69 0 - 8.0-9.2 H GLY 90 - HB2 PRO 92 far 0 35 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6695 from cnoeabs.peaks (8.46, 1.56, 31.71 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: H ILE 93 + HB3 GLU 87 OK 99 100 100 99 5.2-6.3 7206/3.0=95, 6699/414=69...(6) H GLY 90 + HB3 GLU 87 OK 71 71 100 100 2.7-3.8 3.0/6745=77, 3.0/6742=76...(13) H LEU 21 - HB3 GLU 87 far 0 98 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6696 from cnoeabs.peaks (8.46, 1.80, 36.11 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.84: H GLY 90 + HG2 GLU 87 OK 60 60 100 100 3.0-6.2 3.0/6744=63, 3.0/6685=59...(12) H ILE 93 + HG2 GLU 87 OK 59 99 60 100 3.8-7.7 7206/3.8=84, 423/7166=78...(10) H LEU 21 - HG2 GLU 87 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6697 from cnoeabs.peaks (8.46, 2.20, 36.11 ppm; 5.04 A): 3 out of 5 assignments used, quality = 0.97: H LEU 21 + HG2 GLU 65 OK 82 96 95 91 4.4-6.8 4796/6689=60...(6) H ILE 93 + HG3 GLU 87 OK 68 99 70 98 5.0-7.1 7206/3.8=84...(6) H GLY 90 + HG3 GLU 87 OK 54 60 90 100 4.6-6.7 ~6744=47, ~6741=46...(13) H PHE 83 - HG3 GLU 87 far 0 92 0 - 9.6-11.5 H ILE 93 - HG2 GLU 65 far 0 95 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 6701 from cnoeabs.peaks (5.85, 6.21, 132.05 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 33 + QD PHE 88 OK 97 97 100 100 2.2-3.7 2.5/4860=56, 4811/2.2=51...(27) Violated in 0 structures by 0.00 A. Peak 6702 from cnoeabs.peaks (2.81, 6.95, 130.60 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.96: HB3 TYR 33 + QE PHE 88 OK 96 96 100 100 2.1-4.1 1.8/5142=95, 2.5/4811=74...(22) HB2 ASP 72 - QE PHE 70 far 0 67 0 - 7.1-7.9 HB3 TYR 33 - QE PHE 70 far 0 69 0 - 7.3-7.9 HB2 PHE 17 - QE PHE 70 far 0 67 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6703 from cnoeabs.peaks (3.09, 6.95, 130.60 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.97: HB2 TYR 33 + QE PHE 88 OK 97 97 100 100 2.1-4.1 5142=100, 1.8/4745=90...(22) HB3 TRP 82 - QE PHE 70 far 0 69 0 - 6.6-7.6 HE3 LYS 41 - QE PHE 70 far 0 69 0 - 7.6-10.7 HB2 TYR 33 - QE PHE 70 far 0 69 0 - 8.7-9.1 HE2 LYS 77 - QE PHE 70 far 0 47 0 - 8.9-11.2 HE3 LYS 77 - QE PHE 70 far 0 69 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 6704 from cnoeabs.peaks (3.75, 6.95, 130.60 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.96: HA VAL 30 + QE PHE 88 OK 96 96 100 100 2.0-3.7 4850/2.2=82...(26) HA2 GLY 22 - QE PHE 88 poor 17 67 25 - 5.3-6.8 HA2 GLY 64 - QE PHE 88 far 5 95 5 - 5.9-8.1 HA2 GLY 20 - QE PHE 88 far 0 86 0 - 7.0-8.4 HA VAL 30 - QE PHE 70 far 0 68 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 6705 from cnoeabs.peaks (4.08, 6.95, 130.60 ppm; 5.50 A): 3 out of 5 assignments used, quality = 1.00: HB3 SER 29 + QE PHE 88 OK 97 97 100 100 2.8-4.7 5018/2.2=99, ~7070=65...(11) HA3 GLY 38 + QE PHE 70 OK 69 69 100 100 3.7-5.5 5325/2.2=89, 1.8/5328=88...(11) HA ILE 39 + QE PHE 70 OK 57 63 100 91 5.3-6.5 ~5376=57, 5364/5384=36...(7) HB THR 67 - QE PHE 70 poor 15 44 35 - 6.3-7.6 HA LYS 41 - QE PHE 70 far 0 54 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 6706 from cnoeabs.peaks (1.97, 6.95, 130.60 ppm; 5.85 A): 1 out of 10 assignments used, quality = 0.79: HB VAL 25 + QE PHE 88 OK 79 79 100 100 2.6-4.0 3.0/4861=80, ~4890=68...(21) HB VAL 95 - QE PHE 70 poor 7 36 20 - 7.2-7.9 HB2 LYS 77 - QE PHE 70 far 0 69 0 - 7.5-9.0 HB3 GLU 28 - QE PHE 88 far 0 96 0 - 7.7-9.1 HG3 PRO 74 - QE PHE 70 far 0 64 0 - 8.1-10.2 HG2 PRO 49 - QE PHE 70 far 0 35 0 - 8.9-9.7 HG2 PRO 49 - QE PHE 88 far 0 55 0 - 9.2-10.5 HG2 GLN 19 - QE PHE 88 far 0 97 0 - 9.3-11.1 HB2 GLU 65 - QE PHE 88 far 0 96 0 - 9.3-10.8 HB VAL 95 - QE PHE 88 far 0 57 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 6707 from cnoeabs.peaks (3.45, 6.21, 132.05 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.98: HB2 SER 89 + QD PHE 88 OK 97 97 100 100 2.5-3.7 6728=86, 1.8/6733=79...(8) HB2 PHE 83 + QD PHE 88 OK 38 75 70 73 5.2-7.2 6614/6813=30, 6598=27...(7) Violated in 0 structures by 0.00 A. Peak 6708 from cnoeabs.peaks (3.71, 6.21, 132.05 ppm; 5.83 A): 2 out of 2 assignments used, quality = 0.85: HA LEU 21 + QD PHE 88 OK 79 79 100 100 2.0-3.5 6709/2.5=84, 4.0/4749=84...(12) HA2 GLY 20 + QD PHE 88 OK 29 60 100 48 5.5-7.1 4759/4748=46 Violated in 0 structures by 0.00 A. Peak 6709 from cnoeabs.peaks (3.70, 2.87, 41.86 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 21 + HB3 PHE 88 OK 97 97 100 100 2.9-5.2 4780/2.5=90...(9) Violated in 2 structures by 0.01 A. Peak 6713 from cnoeabs.peaks (0.73, 4.48, 56.41 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 93 + HA PHE 88 OK 100 100 100 100 3.5-4.6 6834/3.0=82, 6833/3.0=79...(20) QD1 ILE 40 - HA PHE 88 far 0 76 0 - 9.7-10.7 Violated in 5 structures by 0.03 A. Peak 6714 from cnoeabs.peaks (0.72, 2.18, 41.86 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 93 + HB2 PHE 88 OK 100 100 100 100 1.9-2.5 6833=99, 6834/1.8=84...(26) QG2 ILE 51 - HB2 PHE 88 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6715 from cnoeabs.peaks (0.81, 2.18, 41.86 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.89: QD1 ILE 93 + HB2 PHE 88 OK 78 78 100 100 2.1-3.9 3.1/6833=74, 6842=73...(22) QG2 VAL 25 + HB2 PHE 88 OK 48 99 55 89 5.3-6.2 ~4890=34, 4747/2.5=30...(10) QG1 VAL 25 - HB2 PHE 88 far 0 87 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 6717 from cnoeabs.peaks (0.81, 2.87, 41.86 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.95: QD1 ILE 93 + HB3 PHE 88 OK 89 89 100 100 1.9-4.1 6840=86, 3.1/6718=78...(21) QG2 VAL 25 + HB3 PHE 88 OK 57 95 65 93 5.2-6.5 ~4890=38, 4747/2.5=33...(10) QG1 VAL 25 - HB3 PHE 88 far 0 95 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 6718 from cnoeabs.peaks (0.72, 2.87, 41.86 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 93 + HB3 PHE 88 OK 100 100 100 100 1.9-3.5 6834=94, 6833/1.8=74...(22) QD1 ILE 40 - HB3 PHE 88 far 0 65 0 - 8.9-11.6 QG2 ILE 51 - HB3 PHE 88 far 0 100 0 - 9.3-10.3 Violated in 2 structures by 0.01 A. Peak 6719 from cnoeabs.peaks (-0.18, 2.87, 41.86 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 21 + HB3 PHE 88 OK 100 100 100 100 2.8-4.5 4803=98, 4749/2.5=77...(16) Violated in 7 structures by 0.05 A. Peak 6720 from cnoeabs.peaks (-0.19, 2.18, 41.86 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 21 + HB2 PHE 88 OK 100 100 100 100 3.1-4.2 4749/2.5=81, 4803/1.8=80...(15) Violated in 0 structures by 0.00 A. Peak 6722 from cnoeabs.peaks (0.78, 6.21, 132.05 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 93 + QD PHE 88 OK 92 92 100 100 2.3-4.1 6842/2.5=90, 6840/2.5=86...(27) QG1 VAL 25 + QD PHE 88 OK 86 86 100 100 4.9-5.7 4890=85, 4912/4749=64...(19) QD1 LEU 53 - QD PHE 88 far 0 94 0 - 7.4-8.6 QD1 ILE 40 - QD PHE 88 far 0 57 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 6723 from cnoeabs.peaks (-0.18, 6.21, 132.05 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 21 + QD PHE 88 OK 95 95 100 100 2.0-3.7 6719/2.5=86, 6720/2.5=81...(25) Violated in 0 structures by 0.00 A. Peak 6724 from cnoeabs.peaks (-0.18, 6.95, 130.60 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 21 + QE PHE 88 OK 96 96 100 100 2.1-3.8 4749/2.2=96, 4853/2.2=82...(25) QD1 ILE 80 + QE PHE 70 OK 56 68 100 82 4.5-6.2 6386/6394=45...(7) QD2 LEU 21 - QE PHE 70 far 0 69 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 6725 from cnoeabs.peaks (2.89, 3.45, 62.26 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.95: HB3 PHE 88 + HB2 SER 89 OK 80 81 100 100 3.3-5.9 2.5/6728=95, ~6733=56...(6) HB3 ASN 91 + HB2 SER 89 OK 67 85 80 98 4.3-7.8 3.5/6730=61, 3.6/6759=60...(8) HB2 ASN 91 + HB2 SER 89 OK 26 87 30 98 4.4-7.9 3.5/6730=61, 3.6/6759=60...(8) HB2 ASN 24 - HB2 SER 89 far 0 87 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 6726 from cnoeabs.peaks (0.81, 3.45, 62.26 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.52: QG2 VAL 25 + HB2 SER 89 OK 52 99 100 53 3.8-6.1 4747/6728=30...(6) QD1 ILE 93 - HB2 SER 89 far 8 78 10 - 5.8-7.1 QG1 VAL 25 - HB2 SER 89 far 4 87 5 - 6.2-7.5 Violated in 17 structures by 0.60 A. Peak 6728 from cnoeabs.peaks (6.23, 3.45, 62.26 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.91: QD PHE 88 + HB2 SER 89 OK 91 96 100 96 2.5-3.7 4740=70, 6733/1.8=50...(8) QE TYR 33 - HB2 SER 89 far 0 99 0 - 6.5-8.3 Violated in 2 structures by 0.01 A. Peak 6729 from cnoeabs.peaks (6.96, 3.45, 62.26 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 88 + HB2 SER 89 OK 97 99 100 98 3.0-4.3 2.2/6728=83, ~6733=43...(10) HZ PHE 88 + HB2 SER 89 OK 28 76 45 83 3.6-6.5 3.8/6728=59, ~7071=18...(7) Violated in 7 structures by 0.01 A. Peak 6730 from cnoeabs.peaks (7.36, 3.45, 62.26 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 91 + HB2 SER 89 OK 99 100 100 99 2.6-6.0 6735/1.8=79, ~6769=62...(8) Violated in 1 structures by 0.05 A. Peak 6731 from cnoeabs.peaks (7.77, 3.45, 62.26 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.98: H ASN 91 + HB2 SER 89 OK 98 98 100 100 4.3-5.6 6759=93, 6762/1.8=87...(8) Violated in 11 structures by 0.10 A. Peak 6733 from cnoeabs.peaks (6.22, 4.00, 62.26 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.97: QD PHE 88 + HB3 SER 89 OK 96 100 100 96 3.0-4.8 6728/1.8=80, 4742=50...(8) QD PHE 88 + HB2 SER 29 OK 21 76 40 69 4.4-7.5 4629/7070=25, ~4816=25...(7) QE TYR 33 - HB3 SER 89 far 0 100 0 - 6.0-9.1 QE TYR 33 - HB2 SER 29 far 0 77 0 - 8.0-10.3 Violated in 11 structures by 0.03 A. Peak 6734 from cnoeabs.peaks (6.96, 4.00, 62.26 ppm; 4.26 A): 4 out of 5 assignments used, quality = 0.99: QE PHE 88 + HB3 SER 89 OK 90 96 95 99 3.5-5.8 2.2/6733=64, 6729/1.8=61...(8) QE PHE 88 + HB2 SER 29 OK 65 69 100 95 2.2-5.5 ~5018=55, ~4848=51...(10) HZ PHE 88 + HB2 SER 29 OK 55 58 100 94 2.0-4.8 4848/1.8=64, 4849=36...(10) HZ PHE 88 + HB3 SER 89 OK 30 85 45 79 4.3-8.0 3.8/6733=46, ~6729=40...(6) HE22 GLN 48 - HB2 SER 29 far 0 60 0 - 8.2-13.9 Violated in 0 structures by 0.00 A. Peak 6735 from cnoeabs.peaks (7.35, 4.00, 62.26 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.94: HD21 ASN 91 + HB3 SER 89 OK 94 95 100 99 2.6-5.4 1.7/6769=74, 6730/1.8=71...(7) HD21 ASN 91 - HB2 SER 29 far 0 68 0 - 8.5-11.8 Violated in 5 structures by 0.07 A. Peak 6736 from cnoeabs.peaks (7.75, 4.00, 62.26 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.98: H ASN 91 + HB3 SER 89 OK 98 98 100 100 4.3-5.8 6759/1.8=81, 6762=79...(6) H ASN 91 - HB2 SER 29 far 0 72 0 - 9.0-12.8 Violated in 7 structures by 0.17 A. Peak 6738 from cnoeabs.peaks (9.15, 4.16, 44.75 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.98: H PHE 88 + HA3 GLY 90 OK 98 99 100 99 5.4-6.2 6698/3.6=84, 414/6745=70...(4) Violated in 20 structures by 0.75 A. Peak 6740 from cnoeabs.peaks (1.89, 3.60, 44.75 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 87 + HA2 GLY 90 OK 100 100 100 100 4.5-5.0 6686=99, 1.8/6742=92...(12) HB2 PRO 92 - HA2 GLY 90 far 0 87 0 - 9.1-9.4 Violated in 7 structures by 0.03 A. Peak 6741 from cnoeabs.peaks (1.78, 3.60, 44.75 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.89: HG2 GLU 87 + HA2 GLY 90 OK 89 89 100 100 3.8-5.9 3.0/6742=88, 6744/1.8=81...(14) Violated in 11 structures by 0.15 A. Peak 6742 from cnoeabs.peaks (1.55, 3.60, 44.75 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.94: HB3 GLU 87 + HA2 GLY 90 OK 94 95 100 100 3.4-3.9 6687=65, 1.8/6686=60...(13) HD2 LYS 86 - HA2 GLY 90 far 0 100 0 - 9.3-11.6 HG13 ILE 93 - HA2 GLY 90 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6743 from cnoeabs.peaks (1.88, 4.16, 44.75 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLU 87 + HA3 GLY 90 OK 99 99 100 100 6.0-6.7 1.8/6745=96, 6686/1.8=90...(14) HB2 PRO 92 - HA3 GLY 90 far 0 98 0 - 9.9-10.1 Violated in 20 structures by 0.99 A. Peak 6744 from cnoeabs.peaks (1.79, 4.16, 44.75 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.59: HG2 GLU 87 + HA3 GLY 90 OK 59 99 60 100 5.2-7.2 3.0/6745=82, 6741/1.8=75...(16) Violated in 19 structures by 1.15 A. Peak 6745 from cnoeabs.peaks (1.56, 4.16, 44.75 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HB3 GLU 87 + HA3 GLY 90 OK 99 99 100 100 4.8-5.2 6687/1.8=71, 6750/3.6=65...(15) Violated in 20 structures by 0.54 A. Peak 6751 from cnoeabs.peaks (2.18, 5.33, 50.14 ppm; 3.88 A): 3 out of 4 assignments used, quality = 1.00: HG3 PRO 92 + HA ASN 91 OK 98 98 100 100 4.4-4.5 2.3/6758=89, 2.3/6790=87...(18) HB3 PRO 92 + HA ASN 91 OK 94 95 100 100 4.8-4.9 3.0/6758=77, 3.0/6790=76...(18) HG3 GLU 87 + HA ASN 91 OK 31 92 35 95 4.8-7.4 1.8/6691=41, 6690=35...(11) HB2 PHE 88 - HA ASN 91 far 0 100 0 - 6.0-7.5 Violated in 20 structures by 0.16 A. Peak 6752 from cnoeabs.peaks (2.03, 5.33, 50.14 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: HG2 PRO 92 + HA ASN 91 OK 100 100 100 100 4.4-4.6 2.3/6758=95, 2.3/6790=94...(16) Violated in 20 structures by 0.30 A. Peak 6753 from cnoeabs.peaks (1.86, 5.33, 50.14 ppm; 4.71 A): 2 out of 2 assignments used, quality = 0.99: HB2 PRO 92 + HA ASN 91 OK 97 97 100 100 5.5-5.6 3.0/6758=94, 3.0/6790=93...(17) HB2 GLU 87 + HA ASN 91 OK 65 65 100 100 4.7-5.8 3.0/6691=57, ~6750=55...(11) Violated in 17 structures by 0.20 A. Peak 6754 from cnoeabs.peaks (2.17, 2.91, 40.94 ppm; 4.72 A): 5 out of 8 assignments used, quality = 1.00: HG3 PRO 92 + HB2 ASN 91 OK 100 100 100 100 4.7-6.0 6789/3.0=71, ~6758=56...(22) HB3 PRO 92 + HB2 ASN 91 OK 95 100 95 100 5.4-6.3 6786/3.0=62, ~6752=45...(23) HB2 PHE 88 + HB2 ASN 91 OK 31 100 45 68 3.8-7.3 6833/6775=33...(4) HG3 PRO 92 + HB3 ASN 91 OK 30 100 30 100 4.7-6.6 6789/3.0=71, ~6758=56...(21) HB2 PHE 88 + HB3 ASN 91 OK 26 100 40 64 5.3-7.6 6747/3.6=30, 3.6/6780=28 HB3 PRO 92 - HB3 ASN 91 poor 20 100 20 - 5.7-7.1 HG3 GLU 87 - HB2 ASN 91 far 0 73 0 - 6.6-9.1 HG3 GLU 87 - HB3 ASN 91 far 0 73 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 6755 from cnoeabs.peaks (3.80, 2.91, 40.94 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 92 + HB2 ASN 91 OK 100 100 100 100 2.2-4.3 6790/3.0=68, 6793=44...(22) HD2 PRO 92 + HB3 ASN 91 OK 100 100 100 100 2.1-4.6 6790/3.0=68, 6793=45...(21) HA2 GLY 22 - HB2 ASN 91 far 0 78 0 - 5.2-7.4 HA2 GLY 22 - HB3 ASN 91 far 0 78 0 - 5.6-7.6 HA SER 89 - HB3 ASN 91 far 0 100 0 - 6.1-8.0 HA SER 89 - HB2 ASN 91 far 0 100 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 6756 from cnoeabs.peaks (3.92, 2.91, 40.94 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 92 + HB2 ASN 91 OK 93 93 100 100 2.0-4.6 6791/3.0=72, 4.9=57...(22) HD3 PRO 92 + HB3 ASN 91 OK 93 93 100 100 2.0-4.8 6791/3.0=72, 4.9=57...(21) Violated in 0 structures by 0.00 A. Peak 6757 from cnoeabs.peaks (3.79, 5.33, 50.14 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 92 + HA ASN 91 OK 100 100 100 100 2.2-2.4 6790=100, 1.8/6758=70...(15) HA SER 89 - HA ASN 91 far 0 99 0 - 7.0-7.6 HA2 GLY 22 - HA ASN 91 far 0 87 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 6758 from cnoeabs.peaks (3.93, 5.33, 50.14 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 92 + HA ASN 91 OK 100 100 100 100 2.3-2.5 6791=93, 1.8/6790=63...(16) Violated in 0 structures by 0.00 A. Peak 6775 from cnoeabs.peaks (0.73, 2.91, 40.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.94: QG2 ILE 93 + HB2 ASN 91 OK 81 97 100 83 3.7-5.2 6776/3.6=55...(6) QG2 ILE 93 + HB3 ASN 91 OK 67 97 100 68 4.6-5.4 6776/3.6=55...(3) Violated in 4 structures by 0.02 A. Peak 6778 from cnoeabs.peaks (9.18, 5.33, 50.14 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.77: H PHE 88 + HA ASN 91 OK 77 78 100 99 4.2-5.1 6777/3.0=89, ~6763=43...(7) Violated in 1 structures by 0.00 A. Peak 6779 from cnoeabs.peaks (8.45, 2.91, 40.94 ppm; 5.17 A): 3 out of 6 assignments used, quality = 0.78: H GLY 90 + HB3 ASN 91 OK 42 83 100 51 4.6-6.1 420/3.6=40, 4.6/6725=18 H ILE 93 + HB2 ASN 91 OK 39 100 50 78 5.9-6.8 4.0/6775=37...(6) H GLY 90 + HB2 ASN 91 OK 37 83 100 45 5.0-6.2 420/3.6=40, 4.6/6725=7 H ILE 93 - HB3 ASN 91 far 10 100 10 - 6.4-7.6 H LEU 21 - HB2 ASN 91 far 5 93 5 - 6.4-8.7 H LEU 21 - HB3 ASN 91 far 0 93 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 6780 from cnoeabs.peaks (9.16, 2.91, 40.94 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H PHE 88 + HB2 ASN 91 OK 95 100 100 95 3.7-5.7 6777/3.6=82, 6778/3.0=43...(5) H PHE 88 + HB3 ASN 91 OK 93 100 100 93 4.5-5.8 6777/3.6=82, 6778/3.0=43...(4) Violated in 0 structures by 0.00 A. Peak 6783 from cnoeabs.peaks (7.77, 3.93, 50.50 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.99: H ASN 91 + HD3 PRO 92 OK 99 99 100 100 4.6-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 6784 from cnoeabs.peaks (7.77, 3.79, 50.50 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: H ASN 91 + HD2 PRO 92 OK 99 99 100 100 4.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 6786 from cnoeabs.peaks (5.33, 2.17, 31.46 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 91 + HB3 PRO 92 OK 100 100 100 100 4.8-4.9 6758/3.0=96, 6790/3.0=96...(18) Violated in 0 structures by 0.00 A. Peak 6787 from cnoeabs.peaks (5.34, 1.87, 31.46 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 91 + HB2 PRO 92 OK 99 99 100 100 5.5-5.6 6758/3.0=94, 6757/3.0=93...(17) HA ASN 91 + HB2 GLU 87 OK 66 67 100 100 4.7-5.8 6690/3.0=58, ~6750=58...(11) Violated in 12 structures by 0.10 A. Peak 6788 from cnoeabs.peaks (5.34, 2.02, 27.57 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 91 + HG2 PRO 92 OK 99 99 100 100 4.4-4.6 6752=98, 6758/2.3=96...(16) Violated in 19 structures by 0.11 A. Peak 6789 from cnoeabs.peaks (5.34, 2.17, 27.57 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 91 + HG3 PRO 92 OK 99 99 100 100 4.4-4.5 6758/2.3=95, 6757/2.3=94...(18) Violated in 20 structures by 0.10 A. Peak 6790 from cnoeabs.peaks (5.33, 3.79, 50.50 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 91 + HD2 PRO 92 OK 100 100 100 100 2.2-2.4 6757=97, 6758/1.8=69...(15) Violated in 0 structures by 0.00 A. Peak 6791 from cnoeabs.peaks (5.33, 3.93, 50.50 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 91 + HD3 PRO 92 OK 100 100 100 100 2.3-2.5 6758=100, 6790/1.8=66...(16) Violated in 0 structures by 0.00 A. Peak 6792 from cnoeabs.peaks (2.92, 3.93, 50.50 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 91 + HD3 PRO 92 OK 98 98 100 100 2.0-4.8 3.0/6758=74, 4.9=47...(21) HB2 ASN 91 + HD3 PRO 92 OK 97 97 100 100 2.0-4.6 3.0/6758=74, 4.9=47...(22) Violated in 0 structures by 0.00 A. Peak 6793 from cnoeabs.peaks (2.92, 3.79, 50.50 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 91 + HD2 PRO 92 OK 93 93 100 100 2.1-4.6 3.0/6790=64, 6755=41...(21) HB2 ASN 91 + HD2 PRO 92 OK 92 92 100 100 2.2-4.3 3.0/6790=64, 6755=41...(22) Violated in 0 structures by 0.00 A. Peak 6794 from cnoeabs.peaks (2.92, 2.17, 27.57 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASN 91 + HG3 PRO 92 OK 92 92 100 100 4.7-6.0 3.0/6789=79, ~6758=65...(23) HB3 ASN 91 + HG3 PRO 92 OK 89 93 95 100 4.7-6.6 3.0/6789=79, ~6758=65...(22) Violated in 0 structures by 0.00 A. Peak 6796 from cnoeabs.peaks (8.72, 5.15, 59.30 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: H GLN 19 + HA ILE 93 OK 100 100 100 100 4.3-5.2 6868/431=95...(10) Violated in 1 structures by 0.00 A. Peak 6797 from cnoeabs.peaks (8.74, 1.81, 41.62 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.87: H GLN 19 + HB ILE 93 OK 87 87 100 100 3.0-3.8 6868/4377=74, 43/6844=68...(12) Violated in 0 structures by 0.00 A. Peak 6798 from cnoeabs.peaks (8.73, 0.72, 18.30 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.98: H GLN 19 + QG2 ILE 93 OK 98 98 100 100 4.1-4.9 6868/433=81, 6797/2.1=77...(10) H ALA 31 - QG2 ILE 93 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6799 from cnoeabs.peaks (9.17, 0.72, 18.30 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.95: H PHE 88 + QG2 ILE 93 OK 95 95 100 100 2.2-3.5 6711=90, 3.6/6834=58...(20) Violated in 0 structures by 0.00 A. Peak 6800 from cnoeabs.peaks (8.21, 0.72, 18.30 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: H GLY 20 + QG2 ILE 93 OK 100 100 100 100 4.1-4.6 4752=98, 2.9/6820=84...(15) H GLU 87 + QG2 ILE 93 OK 73 83 100 88 4.9-5.9 4.6/6711=63, 3.0/6819=44...(5) H SER 29 - QG2 ILE 93 far 0 90 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 6801 from cnoeabs.peaks (8.00, 0.72, 18.30 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: H LYS 86 + QG2 ILE 93 OK 99 100 100 99 5.7-6.2 6658/3822=80...(8) H GLY 22 + QG2 ILE 93 OK 98 98 100 100 4.5-5.4 57/6835=80, 61/6848=71...(7) H PHE 34 - QG2 ILE 93 far 0 85 0 - 8.5-9.6 H LYS 63 - QG2 ILE 93 far 0 98 0 - 9.5-10.5 Violated in 1 structures by 0.01 A. Peak 6802 from cnoeabs.peaks (7.77, 0.72, 18.30 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H ASN 91 + QG2 ILE 93 OK 100 100 100 100 4.3-4.7 6776=90, 6777/6799=89...(7) Violated in 0 structures by 0.00 A. Peak 6804 from cnoeabs.peaks (6.98, 0.72, 18.30 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.70: HZ PHE 88 + QG2 ILE 93 OK 70 100 70 100 5.8-6.7 2.2/4751=85...(12) HE22 GLN 19 - QG2 ILE 93 poor 10 68 45 34 4.9-7.5 6.6/6798=33 QE PHE 83 - QG2 ILE 93 far 0 100 0 - 7.8-8.3 QE PHE 70 - QG2 ILE 93 far 0 92 0 - 9.3-10.3 Violated in 20 structures by 1.28 A. Peak 6805 from cnoeabs.peaks (6.89, 0.72, 18.30 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 34 + QG2 ILE 93 OK 99 100 100 99 4.9-6.0 4829/3822=85...(10) QE PHE 34 + QG2 ILE 93 OK 89 90 100 98 5.1-5.8 4833/3822=76, ~4829=50...(9) Violated in 19 structures by 0.19 A. Peak 6806 from cnoeabs.peaks (8.00, 0.79, 14.80 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.93: H LYS 86 + QD1 ILE 93 OK 93 93 100 100 4.0-4.7 6658=91, 6811/2.1=71...(14) H GLY 22 - QD1 ILE 93 far 0 100 0 - 6.5-7.4 H PHE 34 - QD1 ILE 93 far 0 97 0 - 6.7-7.5 H VAL 30 - QD1 ILE 93 far 0 71 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 6807 from cnoeabs.peaks (7.56, 0.79, 14.80 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 83 + QD1 ILE 93 OK 100 100 100 100 4.0-4.4 2.4/6838=86, 4864=83...(18) H TYR 33 - QD1 ILE 93 far 0 60 0 - 6.8-7.9 H ILE 80 - QD1 ILE 93 far 0 95 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 6808 from cnoeabs.peaks (6.97, 0.79, 14.80 ppm; 4.45 A): 3 out of 5 assignments used, quality = 0.99: QE PHE 83 + QD1 ILE 93 OK 91 92 100 99 5.3-5.9 2.2/6807=73, 4.4/6838=56...(13) QE PHE 88 + QD1 ILE 93 OK 83 83 100 100 4.0-5.4 4.4/6842=53, 4.4/6840=49...(16) HZ PHE 88 + QD1 ILE 93 OK 33 97 35 98 5.7-6.7 4853/6850=48...(15) HZ PHE 83 - QD1 ILE 93 far 0 81 0 - 6.6-7.3 QE PHE 70 - QD1 ILE 93 far 0 100 0 - 7.3-8.2 Violated in 6 structures by 0.04 A. Peak 6809 from cnoeabs.peaks (6.88, 0.79, 14.80 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QD1 ILE 93 OK 100 100 100 100 2.9-3.8 4833=79, 2.2/4829=58...(20) HZ PHE 34 + QD1 ILE 93 OK 98 99 100 99 2.8-3.8 4829=79, 2.2/4833=58...(20) Violated in 0 structures by 0.00 A. Peak 6810 from cnoeabs.peaks (8.01, 1.52, 24.52 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: H LYS 86 + HG13 ILE 93 OK 100 100 100 100 3.5-3.9 6658/2.1=91, 6811/1.8=71...(18) H LYS 86 - HG2 LYS 94 far 0 72 0 - 7.8-9.4 H GLY 22 - HG13 ILE 93 far 0 87 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6811 from cnoeabs.peaks (8.00, 1.36, 24.52 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.97: H LYS 86 + HG12 ILE 93 OK 97 97 100 100 3.9-5.1 6658/2.1=86, 6810/1.8=66...(10) H GLY 22 - HG12 ILE 93 far 0 100 0 - 8.2-9.4 H PHE 34 - HG12 ILE 93 far 0 93 0 - 9.6-11.2 Violated in 2 structures by 0.01 A. Peak 6812 from cnoeabs.peaks (9.16, 0.79, 14.80 ppm; 5.92 A): 1 out of 1 assignment used, quality = 1.00: H PHE 88 + QD1 ILE 93 OK 100 100 100 100 3.3-4.8 6711/3.1=99, 6710/2.1=96...(15) Violated in 0 structures by 0.00 A. Peak 6813 from cnoeabs.peaks (6.21, 0.79, 14.80 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QD1 ILE 93 OK 100 100 100 100 2.3-4.1 2.5/6842=47...(27) QE TYR 33 + QD1 ILE 93 OK 99 99 100 100 2.0-3.5 4673=90, 2.2/4855=39...(18) Violated in 0 structures by 0.00 A. Peak 6814 from cnoeabs.peaks (5.85, 0.79, 14.80 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 33 + QD1 ILE 93 OK 99 99 100 100 3.5-4.4 2.2/5161=94, 4855=92...(12) Violated in 0 structures by 0.00 A. Peak 6815 from cnoeabs.peaks (4.95, 0.79, 14.80 ppm; 5.67 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 18 + QD1 ILE 93 OK 99 99 100 100 4.4-5.5 3.2/6852=99, ~6844=55...(10) HA VAL 95 + QD1 ILE 93 OK 98 98 100 100 4.3-5.5 3.2/6906=99, 3.2/6853=93...(17) Violated in 0 structures by 0.00 A. Peak 6816 from cnoeabs.peaks (4.66, 0.79, 14.80 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 83 + QD1 ILE 93 OK 100 100 100 100 4.0-5.4 3.0/6838=82, 3.0/6614=74...(9) HA PRO 92 + QD1 ILE 93 OK 81 100 100 81 4.9-5.4 423/5.0=59, 6822/2.1=35...(4) Violated in 4 structures by 0.01 A. Peak 6817 from cnoeabs.peaks (4.48, 0.79, 14.80 ppm; 4.69 A): 3 out of 3 assignments used, quality = 1.00: HA PHE 88 + QD1 ILE 93 OK 100 100 100 100 2.5-4.8 3.0/6842=77...(19) HA LYS 86 + QD1 ILE 93 OK 82 83 100 99 4.9-5.9 3.0/6658=73, 3.0/6841=61...(12) HA ASP 84 + QD1 ILE 93 OK 69 73 100 94 4.4-5.5 6635/6906=58...(6) Violated in 0 structures by 0.00 A. Peak 6818 from cnoeabs.peaks (6.22, 0.72, 18.30 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QG2 ILE 93 OK 99 99 100 100 2.4-3.9 4748=96, 2.5/6834=79...(24) QE TYR 33 + QG2 ILE 93 OK 54 100 55 99 4.3-5.9 5161/3822=70, 5162=41...(15) Violated in 0 structures by 0.00 A. Peak 6819 from cnoeabs.peaks (4.68, 0.72, 18.30 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.88: HA GLU 87 + QG2 ILE 93 OK 73 78 100 93 2.8-4.1 3.6/6711=63, 7206/4.0=48...(7) HA PRO 92 + QG2 ILE 93 OK 56 76 100 73 3.6-3.9 423/4.0=50, 6822/3.2=26...(4) HA PHE 83 - QG2 ILE 93 far 0 85 0 - 6.8-8.0 HA LEU 53 - QG2 ILE 93 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6820 from cnoeabs.peaks (4.52, 0.72, 18.30 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.96: HA3 GLY 20 + QG2 ILE 93 OK 96 97 100 100 1.9-3.7 4762=78, 1.8/4759=67...(11) Violated in 0 structures by 0.00 A. Peak 6821 from cnoeabs.peaks (6.22, 1.36, 24.52 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 33 + HG12 ILE 93 OK 100 100 100 100 4.1-5.6 5161/2.1=100...(8) QD PHE 88 + HG12 ILE 93 OK 99 99 100 100 3.9-5.5 4748/3.2=90, ~6842=72...(19) Violated in 0 structures by 0.00 A. Peak 6822 from cnoeabs.peaks (4.67, 1.36, 24.52 ppm; 4.72 A): 2 out of 2 assignments used, quality = 0.97: HA PRO 92 + HG12 ILE 93 OK 88 95 100 93 3.6-4.2 423/1027=83, 6816/2.1=30...(5) HA PHE 83 + HG12 ILE 93 OK 73 98 75 99 5.5-7.1 ~6838=53, 6660/6811=52...(9) Violated in 0 structures by 0.00 A. Peak 6823 from cnoeabs.peaks (4.47, 1.36, 24.52 ppm; 5.07 A): 3 out of 3 assignments used, quality = 1.00: HA LYS 86 + HG12 ILE 93 OK 99 99 100 100 4.7-5.8 3.0/6811=71, ~6658=55...(14) HA PHE 88 + HG12 ILE 93 OK 93 93 100 100 3.7-5.2 3.0/6710=72, 6713/3.2=70...(20) HA ASP 84 + HG12 ILE 93 OK 72 97 75 99 5.7-6.9 7164/1.8=88...(4) Violated in 0 structures by 0.00 A. Peak 6828 from cnoeabs.peaks (4.95, 1.81, 41.62 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 18 + HB ILE 93 OK 99 99 100 100 4.8-5.5 3.2/6844=89, 3.6/6797=69...(10) HA VAL 95 + HB ILE 93 OK 98 98 100 100 5.4-5.9 3.2/6897=53, ~6899=48...(17) Violated in 0 structures by 0.00 A. Peak 6829 from cnoeabs.peaks (4.54, 5.15, 59.30 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.96: HA3 GLY 20 + HA ILE 93 OK 96 96 100 100 2.2-4.1 4766=94, 1.8/4765=79...(11) Violated in 0 structures by 0.00 A. Peak 6830 from cnoeabs.peaks (3.73, 5.15, 59.30 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 20 + HA ILE 93 OK 100 100 100 100 2.0-4.0 4765=100, 1.8/4766=90...(13) HA2 GLY 64 - HA ILE 93 far 0 96 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 6831 from cnoeabs.peaks (2.18, 1.81, 41.62 ppm; 4.79 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 88 + HB ILE 93 OK 100 100 100 100 3.9-5.1 6833/2.1=98, ~6834=78...(20) HG2 GLU 65 - HB ILE 93 far 0 97 0 - 6.9-10.3 HB3 PRO 92 - HB ILE 93 far 0 95 0 - 7.3-7.5 HG3 GLU 87 - HB ILE 93 far 0 92 0 - 8.0-9.3 HG3 PRO 92 - HB ILE 93 far 0 98 0 - 8.3-8.5 HB VAL 30 - HB ILE 93 far 0 97 0 - 9.9-10.9 Violated in 3 structures by 0.03 A. Peak 6832 from cnoeabs.peaks (2.88, 1.81, 41.62 ppm; 5.56 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 88 + HB ILE 93 OK 96 96 100 100 3.7-6.0 6834/2.1=100...(19) HB2 ASN 91 - HB ILE 93 poor 16 65 25 - 6.8-8.3 HB3 ASN 91 - HB ILE 93 far 0 63 0 - 7.7-8.7 Violated in 7 structures by 0.07 A. Peak 6833 from cnoeabs.peaks (2.18, 0.72, 18.30 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 88 + QG2 ILE 93 OK 100 100 100 100 1.9-2.5 6714=79, 1.8/6834=76...(26) HB3 PRO 92 - QG2 ILE 93 far 0 95 0 - 5.3-5.5 HG3 GLU 87 - QG2 ILE 93 far 0 92 0 - 5.6-6.6 HG3 PRO 92 - QG2 ILE 93 far 0 98 0 - 6.0-6.2 HG2 GLU 65 - QG2 ILE 93 far 0 97 0 - 6.2-8.9 HB VAL 30 - QG2 ILE 93 far 0 97 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6834 from cnoeabs.peaks (2.88, 0.72, 18.30 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.95: HB3 PHE 88 + QG2 ILE 93 OK 95 96 100 100 1.9-3.5 6718=75, 1.8/6833=64...(22) HB2 ASN 91 - QG2 ILE 93 poor 20 65 30 - 3.7-5.2 HB3 ASN 91 - QG2 ILE 93 far 3 63 5 - 4.6-5.4 HB2 ASN 24 - QG2 ILE 93 far 0 65 0 - 9.1-10.6 Violated in 5 structures by 0.05 A. Peak 6835 from cnoeabs.peaks (3.69, 0.72, 18.30 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 21 + QG2 ILE 93 OK 99 100 100 100 2.0-3.1 4815=79, 1467/6848=60...(17) Violated in 0 structures by 0.00 A. Peak 6837 from cnoeabs.peaks (3.69, 0.79, 14.80 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 21 + QD1 ILE 93 OK 100 100 100 100 3.5-4.8 6835/3822=96...(14) Violated in 0 structures by 0.00 A. Peak 6838 from cnoeabs.peaks (3.48, 0.79, 14.80 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 83 + QD1 ILE 93 OK 100 100 100 100 3.3-4.0 6616=65, 1.8/6614=61...(18) Violated in 12 structures by 0.10 A. Peak 6839 from cnoeabs.peaks (3.40, 0.79, 14.80 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.57: HB2 PHE 83 + QD1 ILE 93 OK 57 57 100 100 2.4-3.4 1.8/6838=89, 2.4/6807=61...(17) HA ILE 80 - QD1 ILE 93 far 0 89 0 - 5.7-6.6 HB2 PHE 34 - QD1 ILE 93 far 0 90 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 6840 from cnoeabs.peaks (2.87, 0.79, 14.80 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 88 + QD1 ILE 93 OK 100 100 100 100 1.9-4.1 1.8/6842=84...(21) Violated in 0 structures by 0.00 A. Peak 6841 from cnoeabs.peaks (2.29, 0.79, 14.80 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: HB3 LYS 86 + QD1 ILE 93 OK 99 99 100 99 2.9-4.1 993/6658=77...(11) HG3 GLN 36 - QD1 ILE 93 far 0 92 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 6842 from cnoeabs.peaks (2.18, 0.79, 14.80 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 88 + QD1 ILE 93 OK 100 100 100 100 2.1-3.9 6833/3822=74...(22) HG3 GLU 87 - QD1 ILE 93 poor 18 92 20 - 5.2-7.1 HB3 PRO 92 - QD1 ILE 93 far 0 95 0 - 6.7-7.1 HB VAL 30 - QD1 ILE 93 far 0 97 0 - 7.3-8.1 HG2 GLU 65 - QD1 ILE 93 far 0 97 0 - 7.5-10.3 HG3 PRO 92 - QD1 ILE 93 far 0 98 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 6843 from cnoeabs.peaks (-0.18, 1.81, 41.62 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 21 + HB ILE 93 OK 99 99 100 100 2.8-4.0 6848/2.1=99, 4806=74...(18) QD1 ILE 80 - HB ILE 93 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 6844 from cnoeabs.peaks (0.87, 1.81, 41.62 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 18 + HB ILE 93 OK 100 100 100 100 2.4-3.3 4720=89, 6852/3.2=55...(16) QG1 VAL 30 - HB ILE 93 far 0 60 0 - 6.4-7.5 QG2 VAL 30 - HB ILE 93 far 0 76 0 - 6.8-7.6 QG2 ILE 80 - HB ILE 93 far 0 68 0 - 7.9-8.4 QD1 ILE 51 - HB ILE 93 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 6845 from cnoeabs.peaks (1.09, 1.81, 41.62 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HB ILE 93 OK 100 100 100 100 3.6-4.0 6906/3.2=75, 6899/3.0=72...(19) HG LEU 21 + HB ILE 93 OK 98 99 100 100 4.2-5.0 ~6848=57, 2.1/6843=57...(14) Violated in 0 structures by 0.00 A. Peak 6846 from cnoeabs.peaks (1.12, 0.72, 18.30 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.99: HG LEU 21 + QG2 ILE 93 OK 92 92 100 100 3.5-4.3 2.1/6848=83, 2.1/6847=46...(19) QG2 VAL 95 + QG2 ILE 93 OK 84 85 100 99 4.5-4.9 6906/3822=60...(18) Violated in 16 structures by 0.09 A. Peak 6847 from cnoeabs.peaks (0.29, 0.72, 18.30 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 21 + QG2 ILE 93 OK 98 98 100 100 4.5-5.0 2.1/6848=99, 4.0/6835=68...(22) QG2 VAL 68 - QG2 ILE 93 far 0 100 0 - 6.9-7.5 Violated in 18 structures by 0.18 A. Peak 6848 from cnoeabs.peaks (-0.17, 0.72, 18.30 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 21 + QG2 ILE 93 OK 95 96 100 100 2.2-3.1 4820=77, 1467/6835=34...(24) QD1 ILE 80 - QG2 ILE 93 far 0 100 0 - 9.5-10.1 Violated in 7 structures by 0.02 A. Peak 6849 from cnoeabs.peaks (0.28, 0.79, 14.80 ppm; 4.99 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + QD1 ILE 93 OK 100 100 100 100 4.2-5.5 2.1/6850=95...(22) QD1 ILE 16 + QD1 ILE 93 OK 82 83 100 99 5.2-6.0 4599/6853=64...(13) QG2 VAL 68 + QD1 ILE 93 OK 70 85 100 82 5.7-6.2 6154/4833=32...(9) Violated in 0 structures by 0.00 A. Peak 6850 from cnoeabs.peaks (-0.19, 0.79, 14.80 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QD1 ILE 93 OK 100 100 100 100 2.3-3.3 4820/3822=73...(27) QD1 ILE 80 - QD1 ILE 93 far 0 97 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 6851 from cnoeabs.peaks (1.10, 0.79, 14.80 ppm; 3.15 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + QD1 ILE 93 OK 100 100 100 100 2.0-3.0 6906=100, 6899/2.1=55...(28) HG LEU 21 + QD1 ILE 93 OK 53 100 55 96 4.1-5.0 2.1/6850=46, 4818/3.1=26...(17) Violated in 0 structures by 0.00 A. Peak 6852 from cnoeabs.peaks (0.88, 0.79, 14.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 18 + QD1 ILE 93 OK 93 97 100 95 2.0-3.0 6844/3.2=37...(21) QD1 ILE 51 - QD1 ILE 93 far 0 99 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6853 from cnoeabs.peaks (0.97, 0.79, 14.80 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 95 + QD1 ILE 93 OK 95 96 100 100 3.9-4.7 2.1/6906=89, ~6899=47...(23) QB ALA 66 - QD1 ILE 93 far 0 99 0 - 6.1-6.8 QD1 ILE 27 - QD1 ILE 93 far 0 83 0 - 9.3-11.7 Violated in 20 structures by 0.39 A. Peak 6854 from cnoeabs.peaks (1.65, 0.79, 14.80 ppm; 5.09 A): 2 out of 5 assignments used, quality = 0.99: HB VAL 18 + QD1 ILE 93 OK 95 95 100 100 4.3-5.5 2.1/6852=100, ~6844=58...(16) QB ALA 79 + QD1 ILE 93 OK 81 87 95 98 5.6-6.6 4735/6807=68...(10) HG3 GLN 19 - QD1 ILE 93 poor 20 100 20 - 5.5-8.5 HD3 LYS 94 - QD1 ILE 93 poor 19 65 45 64 5.6-7.8 6.1/436=43, 6898/6906=18...(4) HD2 LYS 94 - QD1 ILE 93 poor 18 65 45 63 6.0-7.4 6.1/436=43, 6898/6906=20 Violated in 1 structures by 0.01 A. Peak 6858 from cnoeabs.peaks (1.10, 5.19, 53.90 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 95 + HA LYS 94 OK 100 100 100 100 3.2-3.6 1043/438=73, 6881=69...(20) HG LEU 21 - HA LYS 94 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 6862 from cnoeabs.peaks (3.19, 5.19, 53.90 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 84 + HA LYS 94 OK 99 100 100 99 4.9-5.6 6874/438=75, 3.0/6626=74...(6) Violated in 20 structures by 0.63 A. Peak 6863 from cnoeabs.peaks (3.90, 5.19, 53.90 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.87: HA2 GLY 85 + HA LYS 94 OK 87 87 100 100 3.2-5.4 3.0/6627=90, 6645=83...(10) Violated in 2 structures by 0.02 A. Peak 6864 from cnoeabs.peaks (4.47, 5.19, 53.90 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.90: HA ASP 84 + HA LYS 94 OK 90 90 100 100 2.9-4.0 6626=88, 6875/438=68...(11) HA LYS 86 - HA LYS 94 far 0 96 0 - 7.0-8.3 HA PHE 88 - HA LYS 94 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6865 from cnoeabs.peaks (2.12, 1.82, 34.87 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.79: HB2 GLN 19 + HB2 LYS 94 OK 79 100 80 99 3.7-6.6 4732/1.8=84, 639/6871=47...(8) HG3 GLU 65 - HB2 LYS 94 far 0 85 0 - 7.2-11.3 Violated in 16 structures by 0.93 A. Peak 6866 from cnoeabs.peaks (2.13, 1.54, 34.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.92: HB2 GLN 19 + HB3 LYS 94 OK 92 92 100 100 3.0-4.9 4732=90, 6865/1.8=70...(8) HG3 GLU 65 - HB3 LYS 94 far 0 98 0 - 6.6-9.6 Violated in 10 structures by 0.23 A. Peak 6867 from cnoeabs.peaks (4.96, 1.82, 34.87 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 95 + HB2 LYS 94 OK 100 100 100 100 4.1-5.9 3.0/4383=84, ~438=53...(19) HA VAL 18 + HB2 LYS 94 OK 80 100 85 94 4.7-6.9 4059/6871=72...(6) Violated in 11 structures by 0.20 A. Peak 6870 from cnoeabs.peaks (8.62, 5.19, 53.90 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLY 85 + HA LYS 94 OK 100 100 100 100 2.5-3.5 6627=99, 6640/438=62...(15) Violated in 0 structures by 0.00 A. Peak 6871 from cnoeabs.peaks (8.72, 1.82, 34.87 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLN 19 + HB2 LYS 94 OK 99 100 100 99 3.8-5.4 6872/1.8=79...(8) Violated in 11 structures by 0.24 A. Peak 6872 from cnoeabs.peaks (8.73, 1.54, 34.87 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: H GLN 19 + HB3 LYS 94 OK 100 100 100 100 3.4-4.9 6871/1.8=78...(10) Violated in 5 structures by 0.04 A. Peak 6876 from cnoeabs.peaks (5.18, 1.95, 34.67 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 94 + HB VAL 95 OK 99 99 100 100 4.8-5.0 6858/2.1=87, 438/1042=86...(13) HA ILE 16 - HB VAL 95 far 0 100 0 - 7.2-7.8 Violated in 19 structures by 0.09 A. Peak 6877 from cnoeabs.peaks (4.45, 1.95, 34.67 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 84 + HB VAL 95 OK 99 99 100 100 2.4-3.4 6629=96, 6882/2.1=91...(21) HA LYS 86 - HB VAL 95 far 0 97 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6878 from cnoeabs.peaks (3.43, 1.95, 34.67 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 80 + HB VAL 95 OK 97 97 100 100 1.9-2.4 6513=95, 6499/2.1=79...(20) HB2 PHE 83 + HB VAL 95 OK 79 100 80 98 4.8-5.5 6604/2.1=63, ~6884=50...(8) HB2 PHE 34 - HB VAL 95 far 0 96 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6879 from cnoeabs.peaks (3.20, 1.95, 34.67 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.97: HB2 ASP 84 + HB VAL 95 OK 97 97 100 100 2.6-3.8 6630=89, 6885/2.1=66...(20) HB2 PHE 97 - HB VAL 95 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6880 from cnoeabs.peaks (2.77, 1.95, 34.67 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 84 + HB VAL 95 OK 100 100 100 100 2.2-5.0 6631=100, 1.8/6879=88...(18) HB3 PHE 34 - HB VAL 95 far 0 100 0 - 9.3-10.6 Violated in 14 structures by 0.16 A. Peak 6881 from cnoeabs.peaks (5.18, 1.10, 22.24 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.96: HA LYS 94 + QG2 VAL 95 OK 94 95 100 100 3.2-3.6 6858=79, 438/1043=63...(20) HA ILE 93 + QG2 VAL 95 OK 32 60 55 98 5.2-5.5 4.2/6906=54, 4.2/6899=48...(11) HA ILE 16 - QG2 VAL 95 far 0 99 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 6882 from cnoeabs.peaks (4.46, 1.10, 22.24 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 84 + QG2 VAL 95 OK 100 100 100 100 1.9-2.9 6635=97, 6629/2.1=51...(25) HA LYS 86 - QG2 VAL 95 far 0 99 0 - 6.1-6.6 HA PHE 88 - QG2 VAL 95 far 0 65 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 6883 from cnoeabs.peaks (3.42, 1.10, 22.24 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 80 + QG2 VAL 95 OK 99 99 100 100 3.0-3.4 6499/2.1=70, 6513/2.1=61...(26) HB2 PHE 83 + QG2 VAL 95 OK 99 99 100 99 2.6-3.2 1.8/6884=70, 6604=57...(16) HB2 PHE 34 - QG2 VAL 95 far 0 99 0 - 6.4-7.1 HB2 SER 89 - QG2 VAL 95 far 0 65 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 6884 from cnoeabs.peaks (3.49, 1.10, 22.24 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 83 + QG2 VAL 95 OK 100 100 100 100 1.9-2.5 6605=62, 1.8/6604=54...(18) Violated in 0 structures by 0.00 A. Peak 6885 from cnoeabs.peaks (3.20, 1.10, 22.24 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 84 + QG2 VAL 95 OK 99 99 100 100 3.4-4.4 6879/2.1=75, 3.0/6882=73...(19) HB2 PHE 97 - QG2 VAL 95 far 0 100 0 - 9.5-9.7 Violated in 5 structures by 0.03 A. Peak 6886 from cnoeabs.peaks (2.76, 1.10, 22.24 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.93: HB3 ASP 84 + QG2 VAL 95 OK 93 93 100 100 3.5-4.9 1.8/6885=91, 3.0/6882=87...(18) HB3 PHE 34 - QG2 VAL 95 far 0 98 0 - 6.8-7.7 HB3 PHE 70 - QG2 VAL 95 far 0 89 0 - 9.8-10.6 Violated in 5 structures by 0.02 A. Peak 6887 from cnoeabs.peaks (2.89, 1.10, 22.24 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.83: HB3 PHE 88 + QG2 VAL 95 OK 83 89 95 98 5.2-7.8 6840/6906=83...(6) HB3 PHE 97 - QG2 VAL 95 far 0 100 0 - 9.1-9.2 HB2 ASN 91 - QG2 VAL 95 far 0 78 0 - 9.2-10.5 Violated in 9 structures by 0.62 A. Peak 6888 from cnoeabs.peaks (5.18, 0.98, 24.04 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 16 + QG1 VAL 95 OK 100 100 100 100 4.6-4.9 4579=86, 3.0/4583=76...(11) HA LYS 94 + QG1 VAL 95 OK 100 100 100 100 5.3-5.5 6858/2.1=77, 438/4.0=69...(12) HA ILE 16 - QB ALA 66 far 0 62 0 - 8.3-8.7 HA LYS 94 - QB ALA 66 far 0 62 0 - 9.7-10.3 Violated in 20 structures by 0.14 A. Peak 6890 from cnoeabs.peaks (3.42, 0.98, 24.04 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: HA ILE 80 + QG1 VAL 95 OK 100 100 100 100 1.9-2.9 6499=98, 6513/2.1=56...(27) HB2 PHE 83 + QG1 VAL 95 OK 61 97 65 97 4.3-5.1 6604/2.1=43, ~6884=37...(15) HB2 PHE 34 - QG1 VAL 95 far 0 100 0 - 5.5-6.6 HB2 PHE 34 - QB ALA 66 far 0 62 0 - 8.0-9.3 HB2 PHE 70 - QG1 VAL 95 far 0 87 0 - 8.3-9.2 HB2 PHE 83 - QB ALA 66 far 0 57 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 6891 from cnoeabs.peaks (3.49, 0.98, 24.04 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 83 + QG1 VAL 95 OK 100 100 100 100 3.1-4.0 6884/2.1=91, 6615=72...(16) HA ILE 27 - QB ALA 66 poor 17 34 100 49 4.4-5.0 5810/5826=18...(8) HB3 PHE 83 - QB ALA 66 far 0 62 0 - 9.2-10.9 HB2 ASN 14 - QG1 VAL 95 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6892 from cnoeabs.peaks (3.19, 0.98, 24.04 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.99: HB2 ASP 84 + QG1 VAL 95 OK 99 99 100 100 4.2-5.1 6630/2.1=85, 6638=75...(20) HB3 TYR 54 + QB ALA 66 OK 38 39 100 99 3.9-5.5 2.5/4706=75, ~4698=59...(10) HB2 PHE 97 - QG1 VAL 95 far 0 97 0 - 7.0-7.4 HB3 TYR 54 - QG1 VAL 95 far 0 73 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 6893 from cnoeabs.peaks (2.80, 0.98, 24.04 ppm; 5.09 A): 3 out of 9 assignments used, quality = 0.96: HB2 PHE 17 + QG1 VAL 95 OK 77 83 100 93 4.8-5.9 4.0/4671=68, 6938/451=40...(7) HB3 ASP 84 + QG1 VAL 95 OK 73 73 100 100 3.6-6.0 1.8/6638=81, 3.0/6636=76...(19) HB2 TYR 54 + QB ALA 66 OK 35 35 100 100 4.1-5.9 2.5/4706=84, ~4698=69...(11) HB3 PHE 34 - QG1 VAL 95 poor 15 60 35 69 6.2-7.3 4.4/4688=38, 5.8/4827=23...(6) HB3 TYR 33 - QG1 VAL 95 far 0 89 0 - 6.9-8.5 HB2 PHE 17 - QB ALA 66 far 0 45 0 - 7.1-7.9 HB3 PHE 34 - QB ALA 66 far 0 30 0 - 7.3-8.4 HB3 TYR 33 - QB ALA 66 far 0 49 0 - 7.4-8.4 HB3 PHE 70 - QG1 VAL 95 far 0 81 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 6894 from cnoeabs.peaks (1.85, 0.98, 24.04 ppm; 3.47 A): 2 out of 9 assignments used, quality = 1.00: HB ILE 16 + QG1 VAL 95 OK 100 100 100 100 2.5-3.0 4583=100, 3.2/4599=57...(19) HB3 GLU 65 + QB ALA 66 OK 26 30 100 86 4.4-4.8 3.0/5999=33, ~302=20...(13) HB2 LYS 63 - QB ALA 66 far 0 32 0 - 6.3-8.2 HB ILE 27 - QB ALA 66 far 0 54 0 - 6.6-7.2 HD3 LYS 77 - QG1 VAL 95 far 0 93 0 - 6.6-8.9 HB ILE 37 - QG1 VAL 95 far 0 100 0 - 6.8-7.5 HB3 GLU 65 - QG1 VAL 95 far 0 60 0 - 7.5-8.9 HB ILE 16 - QB ALA 66 far 0 61 0 - 7.8-8.6 HB2 PRO 92 - QG1 VAL 95 far 0 93 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6895 from cnoeabs.peaks (1.65, 0.98, 24.04 ppm; 3.49 A): 3 out of 12 assignments used, quality = 1.00: QB ALA 79 + QG1 VAL 95 OK 91 92 100 99 2.9-3.7 6475=73, 6493/4599=55...(20) HB VAL 18 + QG1 VAL 95 OK 89 90 100 99 4.0-4.5 2.1/6912=48, ~6907=40...(22) HB VAL 18 + QB ALA 66 OK 48 51 100 94 3.4-4.0 6035/2.9=34, 4714=33...(19) HD2 LYS 94 - QG1 VAL 95 poor 15 73 20 - 4.8-5.9 HD3 LYS 94 - QG1 VAL 95 far 0 73 0 - 5.3-7.1 HG12 ILE 27 - QB ALA 66 far 0 61 0 - 5.3-6.2 HG3 GLN 19 - QB ALA 66 far 0 61 0 - 6.0-8.5 HG3 GLN 19 - QG1 VAL 95 far 0 99 0 - 6.0-7.9 HD3 LYS 63 - QB ALA 66 far 0 32 0 - 7.7-9.1 QB ALA 79 - QB ALA 66 far 0 52 0 - 7.8-9.0 HG12 ILE 40 - QG1 VAL 95 far 0 95 0 - 8.7-9.7 HB2 MET 50 - QB ALA 66 far 0 62 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6896 from cnoeabs.peaks (1.45, 0.98, 24.04 ppm; 3.55 A): 3 out of 12 assignments used, quality = 1.00: HG12 ILE 80 + QG1 VAL 95 OK 100 100 100 100 2.6-3.5 6503=77, 2.1/6505=65...(19) QG2 THR 67 + QB ALA 66 OK 61 62 100 98 3.8-4.5 3026/3.5=47, 6023/2.1=42...(20) HB ILE 51 + QB ALA 66 OK 33 62 70 76 4.6-5.3 2.1/6027=29, ~6020=27...(8) HG3 LYS 94 - QG1 VAL 95 far 9 95 10 - 5.0-7.3 HG13 ILE 51 - QB ALA 66 far 4 43 10 - 4.4-6.4 QG2 THR 67 - QG1 VAL 95 far 0 100 0 - 5.7-6.4 QB ALA 31 - QB ALA 66 far 0 58 0 - 6.3-6.9 HG3 LYS 63 - QB ALA 66 far 0 43 0 - 6.8-8.6 HG2 LYS 63 - QB ALA 66 far 0 43 0 - 7.2-9.1 HG13 ILE 51 - QG1 VAL 95 far 0 81 0 - 7.7-10.0 QB ALA 31 - QG1 VAL 95 far 0 98 0 - 8.1-9.0 HG3 LYS 94 - QB ALA 66 far 0 54 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 6897 from cnoeabs.peaks (1.82, 1.10, 22.24 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.99: HB ILE 93 + QG2 VAL 95 OK 99 99 100 100 3.6-4.0 3.2/6906=67, 3.0/6899=63...(19) HB2 LYS 94 + QG2 VAL 95 OK 58 99 60 97 4.5-5.4 3.0/6858=52...(12) HB3 GLU 65 - QG2 VAL 95 far 0 99 0 - 7.7-9.2 HG2 GLU 87 - QG2 VAL 95 far 0 90 0 - 7.9-9.4 Violated in 2 structures by 0.00 A. Peak 6898 from cnoeabs.peaks (1.67, 1.10, 22.24 ppm; 4.06 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 79 + QG2 VAL 95 OK 99 100 100 99 3.8-4.7 6475/2.1=79...(15) HD2 LYS 94 + QG2 VAL 95 OK 75 97 100 77 4.1-5.0 4.7/6858=39, 6.1/6926=23...(8) HD3 LYS 94 + QG2 VAL 95 OK 69 97 90 79 4.0-5.7 4.7/6858=39, 6.1/6926=23...(11) HG3 GLN 19 - QG2 VAL 95 far 8 83 10 - 5.3-7.7 HG12 ILE 40 - QG2 VAL 95 far 0 65 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6899 from cnoeabs.peaks (1.52, 1.10, 22.24 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 93 + QG2 VAL 95 OK 100 100 100 100 2.9-3.7 2.1/6906=78, 1.8/6900=60...(21) HB3 LYS 94 - QG2 VAL 95 far 13 87 15 - 4.8-5.4 HG2 LYS 86 - QG2 VAL 95 far 0 73 0 - 5.4-6.2 HG2 LYS 94 - QG2 VAL 95 far 0 95 0 - 5.6-6.4 HD2 LYS 86 - QG2 VAL 95 far 0 76 0 - 7.0-7.8 Violated in 3 structures by 0.02 A. Peak 6900 from cnoeabs.peaks (1.34, 1.10, 22.24 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.90: HG12 ILE 93 + QG2 VAL 95 OK 90 90 100 100 4.2-4.8 2.1/6906=90, 1.8/6899=86...(14) HB VAL 68 - QG2 VAL 95 far 0 97 0 - 6.3-7.2 HG12 ILE 37 - QG2 VAL 95 far 0 87 0 - 7.1-7.6 Violated in 20 structures by 0.54 A. Peak 6901 from cnoeabs.peaks (1.33, 0.98, 24.04 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.65: HB VAL 68 + QG1 VAL 95 OK 65 71 100 92 4.7-5.6 7057/4599=70...(7) HB VAL 68 - QB ALA 66 far 0 37 0 - 5.8-6.4 Violated in 20 structures by 0.99 A. Peak 6902 from cnoeabs.peaks (1.23, 0.98, 24.04 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 16 + QG1 VAL 95 OK 99 99 100 100 3.1-4.6 2.1/4599=90, 3.0/4583=68...(14) HG13 ILE 16 - QB ALA 66 far 0 59 0 - 6.4-7.4 HG3 LYS 86 - QG1 VAL 95 far 0 76 0 - 7.4-7.9 Violated in 13 structures by 0.13 A. Peak 6904 from cnoeabs.peaks (0.84, 1.95, 34.67 ppm; 4.13 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 80 + HB VAL 95 OK 100 100 100 100 2.2-2.6 6517=100, 3367/6513=68...(25) QG1 VAL 18 + HB VAL 95 OK 62 63 100 99 4.2-5.0 ~6907=56, ~6912=37...(15) QG2 ILE 16 + HB VAL 95 OK 43 96 45 100 5.0-5.8 ~4583=53, ~4599=43...(14) QG2 ILE 37 - HB VAL 95 far 0 99 0 - 7.6-8.5 QG1 VAL 30 - HB VAL 95 far 0 100 0 - 7.9-8.7 QG2 VAL 30 - HB VAL 95 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6905 from cnoeabs.peaks (0.87, 1.10, 22.24 ppm; 3.04 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 18 + QG2 VAL 95 OK 99 100 100 99 1.9-2.5 2.1/6907=59, 4715=50...(28) QG2 ILE 80 + QG2 VAL 95 OK 77 78 100 98 3.6-4.0 3.2/6500=30, 6517/2.1=28...(26) QG1 VAL 30 - QG2 VAL 95 far 0 71 0 - 5.4-6.2 QG2 ILE 37 - QG2 VAL 95 far 0 89 0 - 6.4-7.2 QG2 VAL 30 - QG2 VAL 95 far 0 85 0 - 6.5-7.3 QD1 ILE 51 - QG2 VAL 95 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 6906 from cnoeabs.peaks (0.79, 1.10, 22.24 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 93 + QG2 VAL 95 OK 100 100 100 100 2.0-3.0 6851=57, 2.1/6899=50...(28) QG2 VAL 25 - QG2 VAL 95 far 0 65 0 - 7.4-8.0 QG1 VAL 25 - QG2 VAL 95 far 0 100 0 - 8.2-8.9 QG2 ILE 40 - QG2 VAL 95 far 0 71 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6907 from cnoeabs.peaks (0.68, 1.10, 22.24 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.98: QG2 VAL 18 + QG2 VAL 95 OK 98 99 100 99 1.9-3.2 4724=53, 4598/6909=39...(24) Violated in 1 structures by 0.00 A. Peak 6908 from cnoeabs.peaks (0.38, 1.10, 22.24 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.93: HG13 ILE 80 + QG2 VAL 95 OK 93 93 100 100 4.1-4.7 6504/2.1=79, ~6503=70...(20) Violated in 0 structures by 0.00 A. Peak 6909 from cnoeabs.peaks (0.26, 1.10, 22.24 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 16 + QG2 VAL 95 OK 100 100 100 100 3.5-3.9 4599/2.1=88, 4600=86...(26) QD1 LEU 21 - QG2 VAL 95 far 4 76 5 - 5.3-6.2 Violated in 3 structures by 0.00 A. Peak 6910 from cnoeabs.peaks (0.26, 0.98, 24.04 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 16 + QG1 VAL 95 OK 100 100 100 100 1.8-2.2 4599=85, 4600/2.1=37...(30) QD1 LEU 21 + QB ALA 66 OK 34 40 100 85 1.7-2.2 4821=47, 2.1/3952=19...(20) QD1 ILE 16 - QB ALA 66 far 0 62 0 - 5.3-7.1 QD1 LEU 21 - QG1 VAL 95 far 0 76 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 6911 from cnoeabs.peaks (-0.18, 0.98, 24.04 ppm; 3.78 A): 3 out of 4 assignments used, quality = 1.00: QD1 ILE 80 + QG1 VAL 95 OK 100 100 100 100 3.1-3.5 6505=99, 2.1/6503=67...(26) QD2 LEU 21 + QG1 VAL 95 OK 86 100 100 86 4.6-5.2 6850/6853=42...(8) QD2 LEU 21 + QB ALA 66 OK 60 62 100 97 3.1-4.3 2.1/4821=70, ~6034=32...(17) QD1 ILE 80 - QB ALA 66 far 0 61 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6912 from cnoeabs.peaks (0.66, 0.98, 24.04 ppm; 3.20 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 18 + QG1 VAL 95 OK 96 97 100 100 1.7-2.2 6907/2.1=45...(30) QG2 VAL 18 + QB ALA 66 OK 50 57 100 89 4.2-4.7 6033/2.9=30, 2.1/4714=23...(18) Violated in 0 structures by 0.00 A. Peak 6913 from cnoeabs.peaks (0.83, 0.98, 24.04 ppm; 2.94 A): 6 out of 14 assignments used, quality = 1.00: QG2 ILE 16 + QG1 VAL 95 OK 99 100 100 99 3.1-3.7 2.1/4583=49...(24) QG2 ILE 80 + QG1 VAL 95 OK 96 97 100 99 2.3-3.2 3.2/6499=39...(28) QG2 VAL 30 + QB ALA 66 OK 36 53 100 67 2.4-3.2 5107/4821=16...(19) QG1 VAL 30 + QB ALA 66 OK 35 59 100 58 2.7-3.5 4904=16, 5109/4821=13...(17) QG2 VAL 25 + QB ALA 66 OK 24 52 95 48 3.4-4.6 4904=23, 4822/4821=14...(6) QD2 LEU 62 + QB ALA 66 OK 20 61 80 41 4.1-4.8 7100/5826=12...(6) QG1 VAL 30 - QG1 VAL 95 far 0 99 0 - 5.2-5.8 QG2 ILE 37 - QG1 VAL 95 far 0 90 0 - 5.7-6.5 QG2 VAL 30 - QG1 VAL 95 far 0 93 0 - 6.8-7.3 QG2 ILE 40 - QB ALA 66 far 0 49 0 - 7.3-7.6 QG2 ILE 40 - QG1 VAL 95 far 0 89 0 - 7.8-8.5 QG2 VAL 25 - QG1 VAL 95 far 0 92 0 - 7.9-8.6 QG2 ILE 16 - QB ALA 66 far 0 62 0 - 7.9-8.4 QG2 ILE 80 - QB ALA 66 far 0 57 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6914 from cnoeabs.peaks (-0.19, 1.10, 22.24 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QG2 VAL 95 OK 99 99 100 100 3.9-4.9 6850/6906=84...(16) QD1 ILE 80 + QG2 VAL 95 OK 92 92 100 100 5.1-5.6 6505/2.1=88, 2.1/6908=80...(21) Violated in 0 structures by 0.00 A. Peak 6915 from cnoeabs.peaks (6.21, 1.10, 22.24 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 33 + QG2 VAL 95 OK 99 99 100 100 3.4-4.9 5161/6906=89, 5160=68...(12) QD PHE 88 + QG2 VAL 95 OK 92 100 95 97 5.5-6.8 2.5/6887=51...(10) Violated in 0 structures by 0.00 A. Peak 6916 from cnoeabs.peaks (6.89, 1.10, 22.24 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 34 + QG2 VAL 95 OK 98 100 100 98 2.1-3.8 4829/6906=46...(20) QE PHE 34 + QG2 VAL 95 OK 93 95 100 98 2.5-4.0 4833/6906=43...(22) Violated in 0 structures by 0.00 A. Peak 6917 from cnoeabs.peaks (7.57, 1.10, 22.24 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: H ILE 80 + QG2 VAL 95 OK 100 100 100 100 5.0-5.4 6496/2.1=83, 3.0/6500=64...(15) QD PHE 83 + QG2 VAL 95 OK 96 96 100 100 2.8-3.4 2.4/6884=85, 2.4/6604=72...(20) Violated in 0 structures by 0.00 A. Peak 6918 from cnoeabs.peaks (6.88, 0.98, 24.04 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 34 + QG1 VAL 95 OK 100 100 100 100 2.0-3.9 4688=52, 4833/6853=48...(20) HZ PHE 34 + QG1 VAL 95 OK 98 99 100 99 2.2-3.8 4829/6853=47...(15) QE PHE 34 - QB ALA 66 poor 19 62 40 76 4.6-5.9 5208=28, 4786/4821=21...(11) HZ PHE 34 - QB ALA 66 poor 12 59 20 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 6919 from cnoeabs.peaks (7.00, 0.98, 24.04 ppm; 5.03 A): 3 out of 12 assignments used, quality = 0.96: QE PHE 83 + QG1 VAL 95 OK 91 93 100 98 4.8-5.6 4.4/6615=55, 4.4/6613=52...(12) QE PHE 17 + QB ALA 66 OK 40 51 100 79 4.1-5.5 4653/6101=27, ~6050=21...(9) QE PHE 17 + QG1 VAL 95 OK 28 90 45 69 6.0-7.2 6.5/4671=37...(5) HZ PHE 88 - QB ALA 66 poor 19 48 80 50 5.4-7.0 4785/4821=15...(8) HE22 GLN 19 - QG1 VAL 95 poor 19 97 20 - 5.2-10.1 HD21 ASN 52 - QB ALA 66 poor 15 56 40 67 5.2-7.4 5.5/5768=34, 3.5/5772=20...(5) HE22 GLN 19 - QB ALA 66 poor 11 57 20 - 5.7-8.4 HD21 ASN 13 - QG1 VAL 95 far 4 81 5 - 6.5-9.8 QE PHE 83 - QB ALA 66 far 0 53 0 - 8.6-10.3 HZ PHE 88 - QG1 VAL 95 far 0 87 0 - 8.7-10.2 HD21 ASN 52 - QG1 VAL 95 far 0 96 0 - 9.3-12.9 HD21 ASN 24 - QB ALA 66 far 0 62 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 6920 from cnoeabs.peaks (7.59, 0.98, 24.04 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.89: H ILE 80 + QG1 VAL 95 OK 89 89 100 100 3.5-4.0 6496=85, 3.0/6499=77...(19) Violated in 0 structures by 0.00 A. Peak 6921 from cnoeabs.peaks (7.97, 0.98, 24.04 ppm; 4.72 A): 3 out of 11 assignments used, quality = 1.00: H ASP 81 + QG1 VAL 95 OK 94 95 100 100 4.9-5.7 3.6/6499=80...(15) H ASP 84 + QG1 VAL 95 OK 87 87 100 100 3.6-5.2 6632/2.1=76, 2.9/6636=68...(18) H VAL 30 + QB ALA 66 OK 45 62 90 80 5.4-6.3 5038/5822=28...(10) H GLY 22 - QB ALA 66 poor 19 34 100 57 5.4-6.2 62/4821=32, 60/3952=16...(6) HE21 GLN 19 - QG1 VAL 95 poor 17 83 20 - 4.4-10.0 H LYS 63 - QB ALA 66 poor 10 34 100 29 5.9-6.2 5971/4706=15...(6) HE21 GLN 19 - QB ALA 66 far 2 45 5 - 5.9-8.9 H PHE 34 - QG1 VAL 95 far 0 89 0 - 7.2-8.3 H PHE 34 - QB ALA 66 far 0 49 0 - 8.1-8.9 H VAL 30 - QG1 VAL 95 far 0 100 0 - 9.7-10.5 H GLY 22 - QG1 VAL 95 far 0 65 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 6922 from cnoeabs.peaks (8.11, 0.98, 24.04 ppm; 5.09 A): 3 out of 5 assignments used, quality = 0.99: H ALA 79 + QG1 VAL 95 OK 95 96 100 100 5.4-6.1 2.9/6475=88, 362/6496=80...(7) H VAL 68 + QG1 VAL 95 OK 75 76 100 99 5.2-5.9 4.0/6901=70...(12) H VAL 68 + QB ALA 66 OK 38 40 100 95 4.8-5.6 4.6/309=60, 311/4.4=57...(9) H GLU 23 - QB ALA 66 far 0 61 0 - 8.2-8.6 H ASN 13 - QG1 VAL 95 far 0 90 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 6923 from cnoeabs.peaks (7.95, 1.10, 22.24 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: H ASP 84 + QG2 VAL 95 OK 100 100 100 100 2.1-3.7 6632=100, 2.9/6882=76...(19) HE21 GLN 19 - QG2 VAL 95 far 10 100 10 - 5.4-9.4 H ASP 81 - QG2 VAL 95 far 10 100 10 - 5.6-6.4 H VAL 30 - QG2 VAL 95 far 0 83 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6926 from cnoeabs.peaks (8.33, 1.10, 22.24 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.83: H LYS 94 + QG2 VAL 95 OK 83 83 100 100 3.6-4.1 3.0/6858=79, 4.5/1043=65...(20) H LYS 35 - QG2 VAL 95 far 0 97 0 - 8.8-9.5 H ASP 32 - QG2 VAL 95 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6927 from cnoeabs.peaks (8.46, 1.10, 22.24 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: H ILE 93 + QG2 VAL 95 OK 98 99 100 99 5.2-5.6 1028/6899=64...(11) H PHE 83 + QG2 VAL 95 OK 92 92 100 100 3.5-4.4 6603=80, 978/6884=61...(15) H LEU 21 - QG2 VAL 95 far 0 100 0 - 6.1-7.3 H ALA 98 - QG2 VAL 95 far 0 97 0 - 8.4-8.9 H GLY 90 - QG2 VAL 95 far 0 60 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 6928 from cnoeabs.peaks (8.62, 1.10, 22.24 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: H GLY 85 + QG2 VAL 95 OK 100 100 100 100 2.7-3.7 6649=100, 395/6882=74...(15) Violated in 0 structures by 0.00 A. Peak 6929 from cnoeabs.peaks (8.73, 1.10, 22.24 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H GLN 19 + QG2 VAL 95 OK 100 100 100 100 3.3-4.0 44/6907=75, 4730=50...(16) H ALA 31 - QG2 VAL 95 far 0 73 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6930 from cnoeabs.peaks (9.54, 0.98, 24.04 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H PHE 17 + QG1 VAL 95 OK 100 100 100 100 3.9-4.3 4671=100, 6931/451=78...(16) H PHE 17 - QB ALA 66 far 0 61 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6932 from cnoeabs.peaks (9.54, 4.11, 66.07 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.96: H PHE 17 + HB2 SER 96 OK 96 100 100 96 4.0-5.1 6931/3958=81...(5) Violated in 0 structures by 0.00 A. Peak 6934 from cnoeabs.peaks (7.13, 4.11, 66.07 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.49: QD PHE 17 + HB2 SER 96 OK 49 78 100 62 2.3-5.3 4.5/6932=52, 4648/3958=20 HZ PHE 97 - HB2 SER 96 far 0 81 0 - 7.8-9.1 Violated in 3 structures by 0.01 A. Peak 6939 from cnoeabs.peaks (2.89, 4.11, 66.07 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 97 + HB2 SER 96 OK 98 98 100 100 3.9-4.9 6959=97, 1052/454=90...(5) Violated in 0 structures by 0.00 A. Peak 6940 from cnoeabs.peaks (2.87, 3.97, 66.07 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 97 + HB3 SER 96 OK 98 98 100 100 5.3-5.8 1052/455=92, 6959/1.8=86...(4) Violated in 13 structures by 0.07 A. Peak 6949 from cnoeabs.peaks (0.84, 4.11, 66.07 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + HB2 SER 96 OK 100 100 100 100 3.9-4.4 7126/3.0=85...(12) QG2 ILE 16 + HB2 SER 96 OK 90 96 100 95 5.5-6.4 4586/6529=61...(5) QG1 VAL 18 - HB2 SER 96 far 3 63 5 - 6.4-8.2 QG1 VAL 30 - HB2 SER 96 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6950 from cnoeabs.peaks (-0.18, 4.11, 66.07 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + HB2 SER 96 OK 100 100 100 100 4.0-4.6 6529=90, 6530/3.0=83...(15) QD2 LEU 21 - HB2 SER 96 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 6951 from cnoeabs.peaks (0.85, 3.97, 66.07 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 80 + HB3 SER 96 OK 99 99 100 100 3.4-4.3 7126/3.0=83, 3.0/6953=70...(12) QG2 ILE 16 + HB3 SER 96 OK 42 78 60 89 6.0-6.9 4586/6953=47...(5) QG1 VAL 18 - HB3 SER 96 poor 7 87 30 27 6.2-8.0 6943/3962=26 QG1 VAL 30 - HB3 SER 96 far 0 97 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6952 from cnoeabs.peaks (0.35, 3.97, 66.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.98: HG13 ILE 80 + HB3 SER 96 OK 98 98 100 100 5.0-5.9 2.1/6953=84, 6522/3.0=70...(13) Violated in 16 structures by 0.20 A. Peak 6953 from cnoeabs.peaks (-0.17, 3.97, 66.07 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 80 + HB3 SER 96 OK 98 98 100 100 4.1-5.0 6955/3.0=88, 6968/455=82...(12) QD2 LEU 21 - HB3 SER 96 far 0 89 0 - 8.5-10.4 Violated in 2 structures by 0.01 A. Peak 6954 from cnoeabs.peaks (1.11, 4.70, 56.52 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 95 + HA SER 96 OK 93 95 100 98 5.3-5.4 450/3.0=67, ~451=50...(10) Violated in 20 structures by 0.99 A. Peak 6955 from cnoeabs.peaks (-0.17, 4.70, 56.52 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 80 + HA SER 96 OK 98 98 100 100 2.2-3.1 6530=84, 6968/453=52...(16) QD2 LEU 21 - HA SER 96 far 0 89 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6958 from cnoeabs.peaks (4.13, 3.19, 39.41 ppm; 5.35 A): 3 out of 4 assignments used, quality = 1.00: HA THR 99 + HB2 PHE 97 OK 97 97 100 99 5.2-6.0 3.2/6960=72...(6) HB2 SER 96 + HB2 PHE 97 OK 82 83 100 99 5.3-6.1 454/1051=77, 6939/1.8=70...(4) HB THR 15 + HB2 PHE 97 OK 31 100 55 57 6.2-7.4 1274/4.4=35...(3) HB THR 67 - HB2 PHE 97 far 0 65 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 6959 from cnoeabs.peaks (4.11, 2.88, 39.41 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 96 + HB3 PHE 97 OK 100 100 100 100 3.9-4.9 6939=98, 454/1052=92...(5) HA THR 99 - HB3 PHE 97 poor 18 60 30 - 6.2-7.2 HB THR 15 - HB3 PHE 97 far 0 81 0 - 7.7-8.8 HB THR 67 - HB3 PHE 97 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6960 from cnoeabs.peaks (1.09, 3.19, 39.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 99 + HB2 PHE 97 OK 98 99 100 99 3.4-6.4 6962/1.8=81, 7023/2.4=72...(5) QG2 VAL 95 - HB2 PHE 97 far 0 97 0 - 9.5-9.7 Violated in 2 structures by 0.12 A. Peak 6961 from cnoeabs.peaks (1.28, 2.88, 39.41 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 98 + HB3 PHE 97 OK 97 97 100 100 5.4-5.6 2.9/459=87, 7000/3.0=80...(12) HG12 ILE 16 - HB3 PHE 97 far 0 96 0 - 8.4-9.2 Violated in 20 structures by 0.29 A. Peak 6962 from cnoeabs.peaks (1.10, 2.88, 39.41 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.79: QG2 THR 99 + HB3 PHE 97 OK 79 89 90 98 3.7-7.4 6960/1.8=72, 7023/2.4=59...(6) QG2 VAL 95 - HB3 PHE 97 far 0 100 0 - 9.1-9.2 Violated in 8 structures by 0.34 A. Peak 6963 from cnoeabs.peaks (2.72, 7.34, 131.60 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.96: HB3 ASN 13 + QD PHE 97 OK 96 96 100 100 2.3-4.0 4506=99, 1.8/4505=93...(6) HB3 PHE 17 - QD PHE 97 far 0 92 0 - 6.4-7.8 HB2 ASP 81 - QD PHE 97 far 0 98 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 6964 from cnoeabs.peaks (1.60, 7.34, 131.60 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 76 + QD PHE 97 OK 98 98 100 100 3.6-5.2 6395=97, 6384/4764=50...(10) HG3 LYS 77 - QD PHE 97 far 9 59 15 - 4.9-7.2 HG2 LYS 77 - QD PHE 97 far 8 56 15 - 4.7-7.0 Violated in 8 structures by 0.14 A. Peak 6969 from cnoeabs.peaks (-0.18, 3.19, 39.41 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + HB2 PHE 97 OK 100 100 100 100 3.9-4.3 6537/2.4=95, 6531/3.0=83...(11) Violated in 0 structures by 0.00 A. Peak 6970 from cnoeabs.peaks (-0.18, 2.88, 39.41 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + HB3 PHE 97 OK 100 100 100 100 3.8-4.2 6524=100, 6537/2.4=97...(12) Violated in 0 structures by 0.00 A. Peak 6971 from cnoeabs.peaks (0.84, 7.34, 131.60 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + QD PHE 97 OK 97 97 100 100 3.9-4.7 3372/6537=89...(17) QG2 ILE 16 + QD PHE 97 OK 96 96 100 100 2.4-3.2 4589/6395=81...(14) QG2 ILE 37 - QD PHE 97 far 0 93 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 6972 from cnoeabs.peaks (-0.17, 7.34, 131.60 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 80 + QD PHE 97 OK 98 98 100 100 2.3-2.9 6537=100, 6968/1056=67...(23) Violated in 0 structures by 0.00 A. Peak 6974 from cnoeabs.peaks (3.79, 7.16, 129.36 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 77 + QE PHE 97 OK 96 96 100 100 2.0-3.0 6403/2.2=65, 7211=46...(24) HA LYS 77 + HZ PHE 97 OK 90 90 100 100 2.8-5.1 7211=49, 6403/3.8=49...(22) HB3 SER 11 - HZ PHE 97 poor 18 90 20 - 3.4-12.6 HB3 SER 11 - QE PHE 97 lone 0 96 25 1 3.1-10.4 Violated in 0 structures by 0.00 A. Peak 6975 from cnoeabs.peaks (2.12, 7.16, 129.36 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.98: HB3 LYS 77 + QE PHE 97 OK 90 90 100 100 2.0-2.6 6404/2.2=56, 6412=49...(27) HB3 LYS 77 + HZ PHE 97 OK 84 84 100 100 2.2-4.3 6412=47, 1.8/4769=42...(23) HG2 PRO 74 - QE PHE 97 far 0 89 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6976 from cnoeabs.peaks (1.98, 7.16, 129.36 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.99: HB2 LYS 77 + QE PHE 97 OK 94 95 100 100 2.9-4.1 1.8/4761=58, ~6404=56...(28) HB2 LYS 77 + HZ PHE 97 OK 88 88 100 100 2.0-5.5 1.8/4757=53, 7124=48...(22) HG3 PRO 74 - QE PHE 97 far 0 96 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 6977 from cnoeabs.peaks (1.70, 7.16, 129.36 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 77 + QE PHE 97 OK 95 96 100 99 4.1-5.8 ~6408=47, 1.8/6409=44...(16) HD2 LYS 77 + HZ PHE 97 OK 88 90 100 98 4.0-6.0 3.7/4757=40, 1.8/6409=38...(13) HB ILE 80 + QE PHE 97 OK 83 83 100 99 4.4-5.0 ~6537=50, ~4765=45...(17) HB ILE 80 + HZ PHE 97 OK 68 77 100 89 4.5-5.4 3.2/6980=30...(12) HD2 LYS 94 - QE PHE 97 far 0 59 0 - 8.8-10.7 HD3 LYS 94 - QE PHE 97 far 0 59 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 6978 from cnoeabs.peaks (1.58, 7.16, 129.36 ppm; 4.28 A): 6 out of 6 assignments used, quality = 1.00: HG3 LYS 77 + QE PHE 97 OK 91 91 100 100 2.6-5.2 2.9/4761=43, 2.9/4762=39...(29) HG2 LYS 77 + QE PHE 97 OK 90 90 100 100 2.7-4.8 6405/2.2=44, 2.9/4761=43...(29) HG3 LYS 77 + HZ PHE 97 OK 85 85 100 100 2.5-5.4 2.9/4757=41, 2.9/4769=36...(25) HG2 LYS 77 + HZ PHE 97 OK 84 84 100 100 2.8-5.0 2.9/4757=41, 2.9/4769=36...(25) QB ALA 76 + QE PHE 97 OK 68 73 100 92 3.0-5.5 4760/2.2=86, 4.8/4758=26...(4) QB ALA 76 + HZ PHE 97 OK 21 67 40 78 5.1-7.6 4760/3.8=62, 4.8/4797=24...(4) Violated in 0 structures by 0.00 A. Peak 6979 from cnoeabs.peaks (3.79, 7.34, 131.60 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 77 + QD PHE 97 OK 98 98 100 100 3.7-4.2 6403=96, 6528/6537=90...(20) HB3 SER 11 - QD PHE 97 lone 1 97 45 2 4.8-10.2 Violated in 0 structures by 0.00 A. Peak 6980 from cnoeabs.peaks (-0.17, 7.16, 129.36 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 80 + QE PHE 97 OK 95 95 100 100 2.4-3.0 6537/2.2=95, 6524/4.4=47...(23) QD1 ILE 80 + HZ PHE 97 OK 89 89 100 100 2.9-3.9 6537/3.8=73...(21) Violated in 0 structures by 0.00 A. Peak 6981 from cnoeabs.peaks (7.03, 3.19, 39.41 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.99: HD21 ASN 13 + HB2 PHE 97 OK 99 99 100 100 2.0-3.5 4510=99, 1.7/4512=86...(9) QD PHE 70 - HB2 PHE 97 far 0 71 0 - 9.0-10.1 QE PHE 17 - HB2 PHE 97 far 0 96 0 - 9.2-10.3 HE22 GLN 19 - HB2 PHE 97 far 0 89 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 6982 from cnoeabs.peaks (7.02, 2.88, 39.41 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 13 + HB3 PHE 97 OK 100 100 100 100 3.5-4.9 4510/1.8=97, 4509=94...(8) QE PHE 17 - HB3 PHE 97 far 0 100 0 - 8.3-10.0 HE22 GLN 19 - HB3 PHE 97 far 0 99 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 6984 from cnoeabs.peaks (9.55, 4.37, 51.99 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: H PHE 17 + HA ALA 98 OK 93 93 100 100 3.1-4.0 4656=92, 6987/2.1=89...(10) Violated in 0 structures by 0.00 A. Peak 6985 from cnoeabs.peaks (8.81, 1.27, 19.20 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: H ILE 16 + QB ALA 98 OK 99 99 100 100 3.0-3.6 24/7014=95, 3.0/7001=81...(20) Violated in 0 structures by 0.00 A. Peak 6986 from cnoeabs.peaks (8.93, 1.27, 19.20 ppm; 4.95 A): 3 out of 4 assignments used, quality = 1.00: H VAL 18 + QB ALA 98 OK 100 100 100 100 4.5-5.2 4710=85, 4711/6091=80...(13) H SER 96 + QB ALA 98 OK 99 100 100 99 5.3-5.9 6931/6987=67...(7) H PHE 70 + QB ALA 98 OK 26 57 55 81 6.0-6.8 4541/7003=36...(7) H ALA 66 - QB ALA 98 far 0 96 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 6987 from cnoeabs.peaks (9.55, 1.27, 19.20 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: H PHE 17 + QB ALA 98 OK 93 93 100 100 2.3-3.0 6983/1059=73...(18) Violated in 0 structures by 0.00 A. Peak 6988 from cnoeabs.peaks (8.10, 1.27, 19.20 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.96: H VAL 68 + QB ALA 98 OK 96 96 100 100 3.6-4.7 4547/7014=87...(13) H ASN 13 - QB ALA 98 far 0 100 0 - 6.5-8.2 H ALA 79 - QB ALA 98 far 0 76 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 6989 from cnoeabs.peaks (7.31, 1.27, 19.20 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.81: QD PHE 97 + QB ALA 98 OK 81 81 100 100 4.8-5.1 3.7/7000=70, 4.9/1059=70...(13) Violated in 18 structures by 0.07 A. Peak 6990 from cnoeabs.peaks (7.12, 1.27, 19.20 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 17 + QB ALA 98 OK 99 99 100 100 3.7-4.2 2.4/4677=89, 2.4/4675=86...(16) Violated in 0 structures by 0.00 A. Peak 6991 from cnoeabs.peaks (7.03, 1.27, 19.20 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: HD21 ASN 13 + QB ALA 98 OK 99 99 100 100 3.0-5.5 4517=99, 6994/1059=69...(12) QE PHE 17 + QB ALA 98 OK 86 97 90 99 5.4-6.0 2.2/6990=69, 4.4/4677=56...(8) QD PHE 70 - QB ALA 98 far 10 68 15 - 5.9-6.5 HE22 GLN 19 - QB ALA 98 far 5 90 5 - 5.9-11.7 HZ PHE 17 - QB ALA 98 far 0 98 0 - 6.9-7.6 Violated in 4 structures by 0.07 A. Peak 6992 from cnoeabs.peaks (7.11, 4.37, 51.99 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 17 + HA ALA 98 OK 100 100 100 100 4.3-5.0 2.4/7006=94, 2.4/7005=92...(12) Violated in 1 structures by 0.01 A. Peak 6997 from cnoeabs.peaks (4.14, 4.37, 51.99 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: HA THR 99 + HA ALA 98 OK 100 100 100 100 4.4-4.7 3.0/465=93, 7030/2.1=73...(7) HB THR 15 + HA ALA 98 OK 97 97 100 100 5.0-5.9 4568/2.1=93, ~4569=71...(9) Violated in 0 structures by 0.00 A. Peak 6999 from cnoeabs.peaks (4.13, 1.27, 19.20 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: HB THR 15 + QB ALA 98 OK 100 100 100 100 2.1-3.0 4568=96, 2.1/4569=78...(12) HA THR 99 + QB ALA 98 OK 96 99 100 97 3.8-4.3 3.0/466=57, 7030=38...(11) HB2 SER 96 - QB ALA 98 far 0 76 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 7000 from cnoeabs.peaks (4.75, 1.27, 19.20 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 97 + QB ALA 98 OK 92 92 100 100 3.9-4.0 457/1059=81...(12) HA GLN 19 - QB ALA 98 far 0 99 0 - 8.4-9.2 HA TYR 54 - QB ALA 98 far 0 85 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7001 from cnoeabs.peaks (5.18, 1.27, 19.20 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 16 + QB ALA 98 OK 100 100 100 100 2.0-2.7 6996/1059=74...(20) Violated in 0 structures by 0.00 A. Peak 7002 from cnoeabs.peaks (5.41, 1.27, 19.20 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 17 + QB ALA 98 OK 100 100 100 100 2.6-3.4 4666=97, 6081/6091=79...(24) Violated in 0 structures by 0.00 A. Peak 7003 from cnoeabs.peaks (5.54, 1.27, 19.20 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HA THR 15 + QB ALA 98 OK 100 100 100 100 3.7-4.2 3.2/7014=94, 3.0/4568=87...(18) HA GLU 65 - QB ALA 98 far 0 73 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 7004 from cnoeabs.peaks (5.74, 1.27, 19.20 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.97: HA THR 67 + QB ALA 98 OK 97 97 100 100 3.4-4.3 3.2/7015=91, 3.0/6093=85...(14) Violated in 0 structures by 0.00 A. Peak 7005 from cnoeabs.peaks (2.81, 4.37, 51.99 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 17 + HA ALA 98 OK 99 99 100 100 3.0-3.8 4661=99, 1.8/7006=80...(14) Violated in 0 structures by 0.00 A. Peak 7006 from cnoeabs.peaks (2.71, 4.37, 51.99 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 17 + HA ALA 98 OK 100 100 100 100 2.4-3.4 4662=96, 1.8/4661=68...(14) HB3 ASN 13 - HA ALA 98 far 0 100 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 7007 from cnoeabs.peaks (2.82, 1.27, 19.20 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 17 + QB ALA 98 OK 100 100 100 100 2.1-3.9 4675=100, 1.8/4677=80...(17) HB2 TYR 54 - QB ALA 98 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 7008 from cnoeabs.peaks (2.72, 1.27, 19.20 ppm; 3.50 A): 2 out of 2 assignments used, quality = 0.97: HB3 PHE 17 + QB ALA 98 OK 96 96 100 100 1.9-2.9 4677=78, 1.8/4675=62...(17) HB3 ASN 13 + QB ALA 98 OK 24 99 30 79 4.1-6.9 3.5/4517=38, 3.5/4519=26...(8) Violated in 0 structures by 0.00 A. Peak 7014 from cnoeabs.peaks (1.16, 1.27, 19.20 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 15 + QB ALA 98 OK 100 100 100 100 1.9-2.7 4569=99, 2.1/4568=46...(17) Violated in 0 structures by 0.00 A. Peak 7015 from cnoeabs.peaks (1.45, 1.27, 19.20 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 67 + QB ALA 98 OK 100 100 100 100 1.9-3.1 6091=98, 6092/4569=51...(15) HG12 ILE 80 - QB ALA 98 far 0 100 0 - 6.4-7.4 HG13 ILE 51 - QB ALA 98 far 0 81 0 - 7.5-9.3 HG3 LYS 94 - QB ALA 98 far 0 95 0 - 8.3-12.0 HB ILE 51 - QB ALA 98 far 0 100 0 - 8.9-9.8 QB ALA 31 - QB ALA 98 far 0 98 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 7023 from cnoeabs.peaks (7.31, 1.08, 21.69 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.64: QD PHE 97 + QG2 THR 99 OK 64 73 90 97 4.7-7.2 2.4/6960=71, 2.4/6962=65...(5) Violated in 15 structures by 0.50 A. Peak 7024 from cnoeabs.peaks (7.01, 1.08, 21.69 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.96: HD21 ASN 13 + QG2 THR 99 OK 96 97 100 100 2.0-4.6 4518=78, 1.7/4520=68...(9) QE PHE 17 - QG2 THR 99 far 0 99 0 - 6.8-10.4 HD21 ASN 52 - QG2 THR 99 far 0 78 0 - 7.7-13.3 HZ PHE 17 - QG2 THR 99 far 0 68 0 - 8.4-12.6 HE22 GLN 19 - QG2 THR 99 far 0 100 0 - 9.0-16.2 Violated in 2 structures by 0.00 A. Peak 7029 from cnoeabs.peaks (1.96, 1.08, 21.69 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 73 - QG2 THR 99 far 0 99 0 - 7.2-13.0 HB2 LYS 77 - QG2 THR 99 far 0 78 0 - 8.1-12.8 HG2 GLN 19 - QG2 THR 99 far 0 85 0 - 9.2-14.8 HB2 GLU 65 - QG2 THR 99 far 0 81 0 - 10.0-13.6 Violated in 20 structures by 5.00 A. Peak 7030 from cnoeabs.peaks (1.26, 4.14, 62.48 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 98 + HA THR 99 OK 97 97 100 100 3.8-4.3 466/3.0=87, ~465=57...(11) Violated in 0 structures by 0.00 A. Peak 7032 from cnoeabs.peaks (0.27, 5.41, 55.05 ppm; 5.18 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 16 + HA PHE 17 OK 95 95 100 100 3.9-5.5 31/2.9=74, 4598/4704=71...(16) QD1 LEU 21 + HA PHE 17 OK 92 96 100 97 5.6-6.2 4811/4664=68...(9) QG2 VAL 68 + HA PHE 17 OK 67 68 100 98 4.6-5.5 4.0/6144=69...(12) Violated in 0 structures by 0.00 A. Peak 7033 from cnoeabs.peaks (8.50, 7.39, 120.51 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: H TRP 82 + HE3 TRP 82 OK 100 100 100 100 4.5-4.8 3.0/3411=96, 968/3431=90...(6) H PHE 83 + HE3 TRP 82 OK 87 87 100 100 6.0-6.1 3.6/3411=91, 4.3/4725=76...(5) Violated in 0 structures by 0.00 A. Peak 7035 from cnoeabs.peaks (8.34, 0.87, 14.06 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.78: H ASN 52 + QD1 ILE 51 OK 78 78 100 100 4.7-5.0 4.1/2524=73, 3.6/2522=65...(13) H LYS 35 - QD1 ILE 51 far 0 100 0 - 6.1-6.5 Violated in 20 structures by 0.39 A. Peak 7036 from cnoeabs.peaks (4.23, 2.01, 29.64 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: HA ILE 37 + HB3 GLN 36 OK 100 100 100 100 5.6-5.7 3.0/145=84, ~144=55...(16) HA TYR 33 + HB3 GLN 36 OK 57 63 100 91 4.1-5.4 5264/566=54, 5263/4.6=48...(6) Violated in 6 structures by 0.04 A. Peak 7037 from cnoeabs.peaks (6.83, 6.97, 130.95 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HZ PHE 70 + QE PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 70 + QE PHE 83 OK 74 78 100 96 2.3-4.7 7039=46, 4840/2.2=26...(20) H VAL 25 - QE PHE 88 poor 14 60 35 65 4.8-6.2 3.0/4876=27, 3.9/4878=22...(5) HZ PHE 70 - QE PHE 88 far 0 73 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 7038 from cnoeabs.peaks (6.83, 6.83, 128.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HZ PHE 70 + HZ PHE 70 OK 98 98 - 100 Peak 7039 from cnoeabs.peaks (6.98, 6.83, 128.33 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 70 + HZ PHE 70 OK 93 93 100 100 2.2-2.2 2.2=100 QE PHE 83 + HZ PHE 70 OK 92 98 100 94 2.3-4.7 4575=40, 2.2/4840=22...(20) HZ PHE 88 - HZ PHE 70 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 7040 from cnoeabs.peaks (7.43, 6.83, 128.33 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 34 + HZ PHE 70 OK 98 98 100 100 1.9-3.2 4856=94, 2.4/5173=84...(24) H ALA 76 - HZ PHE 70 far 0 91 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 7041 from cnoeabs.peaks (3.42, 6.83, 128.33 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 34 + HZ PHE 70 OK 98 98 100 100 1.9-2.7 5173=99, 1.8/5175=81...(27) HB2 PHE 70 - HZ PHE 70 far 0 87 0 - 5.8-5.8 HA ILE 80 - HZ PHE 70 far 0 98 0 - 6.0-7.3 HB2 PHE 83 - HZ PHE 70 far 0 95 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 7042 from cnoeabs.peaks (2.77, 6.83, 128.33 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 34 + HZ PHE 70 OK 98 98 100 100 2.9-3.8 5175=100, 1.8/5173=93...(26) HB3 PHE 70 + HZ PHE 70 OK 94 98 100 96 5.8-5.8 2.5/4576=83, 5.8=51...(7) HB3 ASP 84 - HZ PHE 70 far 0 98 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 7043 from cnoeabs.peaks (1.66, 6.83, 128.33 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 79 + HZ PHE 70 OK 96 97 100 100 2.0-3.0 6465=73, 6493/4779=58...(18) HG12 ILE 40 + HZ PHE 70 OK 72 77 95 99 4.7-5.6 2.1/5405=59, 5407/2.2=46...(18) HB ILE 40 - HZ PHE 70 far 0 77 0 - 6.9-7.6 HB VAL 18 - HZ PHE 70 far 0 70 0 - 7.4-8.5 HD3 LYS 35 - HZ PHE 70 far 0 70 0 - 9.4-10.4 HB2 MET 50 - HZ PHE 70 far 0 94 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 7044 from cnoeabs.peaks (0.84, 6.83, 128.33 ppm; 4.33 A): 4 out of 8 assignments used, quality = 1.00: QG2 ILE 37 + HZ PHE 70 OK 97 97 100 100 3.4-4.4 5301=69, 3.3/5308=50...(22) QG1 VAL 30 + HZ PHE 70 OK 94 98 100 95 4.9-5.8 5070/4856=66...(11) QG2 ILE 16 + HZ PHE 70 OK 92 93 100 100 3.8-5.5 3.1/4779=68...(24) QG2 ILE 40 + HZ PHE 70 OK 58 65 90 99 5.4-6.0 3.3/5405=53...(19) QG1 VAL 18 - HZ PHE 70 far 0 60 0 - 6.2-7.2 QG2 ILE 80 - HZ PHE 70 far 0 98 0 - 7.0-8.1 QG2 VAL 30 - HZ PHE 70 far 0 98 0 - 7.5-8.3 QG2 VAL 25 - HZ PHE 70 far 0 70 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 7045 from cnoeabs.peaks (0.27, 6.83, 128.33 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.97: QD1 ILE 16 + HZ PHE 70 OK 93 93 100 100 2.0-3.5 6493/4775=59...(29) QG2 VAL 68 + HZ PHE 70 OK 62 62 100 100 3.6-4.7 2.1/6159=79, 2.1/4776=68...(16) QD1 LEU 21 - HZ PHE 70 far 0 91 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 7046 from cnoeabs.peaks (-0.00, 6.83, 128.33 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.94: QG1 VAL 68 + HZ PHE 70 OK 94 94 100 100 2.4-4.0 6159=92, 2.1/4776=83...(22) Violated in 0 structures by 0.00 A. Peak 7055 from cnoeabs.peaks (3.60, 0.83, 18.73 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 76 + QG2 ILE 16 OK 99 100 100 99 2.4-3.5 2.1/4589=76, 6382=57...(14) HA ALA 76 + QG2 ILE 37 OK 47 56 100 84 3.7-4.8 6382=43, 4466/6490=28...(9) HB3 SER 69 - QG2 ILE 16 far 0 60 0 - 7.0-8.1 HB3 SER 69 - QG2 ILE 37 far 0 27 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7056 from cnoeabs.peaks (3.42, 0.83, 18.73 ppm; 4.49 A): 4 out of 8 assignments used, quality = 1.00: HA ILE 80 + QG2 ILE 16 OK 98 99 100 100 4.3-5.0 3.8/4588=67, 4.2/4586=62...(17) HB2 PHE 70 + QG2 ILE 16 OK 78 96 85 96 5.0-6.3 2.5/4625=56, ~4634=37...(11) HB2 PHE 34 + QG2 ILE 37 OK 51 53 100 96 4.1-5.0 4773/4777=48...(16) HB2 PHE 70 + QG2 ILE 37 OK 39 50 100 77 4.5-5.6 2.5/4625=30, 5.8/4777=27...(7) HB2 PHE 34 - QG2 ILE 16 far 0 98 0 - 6.1-7.0 HA ILE 80 - QG2 ILE 37 far 0 53 0 - 6.3-7.0 HB2 PHE 83 - QG2 ILE 37 far 0 55 0 - 7.2-7.9 HB2 PHE 83 - QG2 ILE 16 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 7057 from cnoeabs.peaks (1.34, 0.26, 13.48 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.93: HB VAL 68 + QD1 ILE 16 OK 93 95 100 99 2.4-3.2 2.1/4596=49, 6120/2.1=45...(18) HG12 ILE 37 - QD1 ILE 16 far 0 83 0 - 6.3-7.5 HG12 ILE 93 - QD1 ILE 16 far 0 87 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 7058 from cnoeabs.peaks (4.75, 0.83, 18.73 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.94: HA PHE 97 + QG2 ILE 16 OK 94 95 100 100 2.1-3.3 4615/3.2=68, 457/7017=66...(10) HA PHE 97 - QG2 ILE 37 far 0 49 0 - 9.2-9.8 HA GLN 19 - QG2 ILE 16 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7059 from cnoeabs.peaks (7.04, 7.04, 129.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HZ PHE 17 + HZ PHE 17 OK 93 93 - 100 Peak 7060 from cnoeabs.peaks (7.11, 7.04, 129.42 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.89: QD PHE 17 + HZ PHE 17 OK 89 97 100 92 3.8-3.8 3.8=79, ~4650=19...(10) Violated in 20 structures by 0.28 A. Peak 7061 from cnoeabs.peaks (2.14, 7.04, 129.42 ppm; 5.12 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLU 65 + HZ PHE 17 OK 97 97 100 100 2.0-5.0 3.0/4789=65, ~4786=46...(17) HB2 GLN 19 + HZ PHE 17 OK 64 65 100 99 2.8-6.1 3.0/4790=66, 3.0/7062=39...(15) Violated in 0 structures by 0.00 A. Peak 7062 from cnoeabs.peaks (1.98, 7.04, 129.42 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 65 + HZ PHE 17 OK 95 95 100 100 2.8-4.6 1.8/4789=63, 3.0/4783=55...(17) HG2 GLN 19 + HZ PHE 17 OK 92 94 100 97 2.4-5.8 1.8/4790=64, 4785/2.2=33...(15) Violated in 0 structures by 0.00 A. Peak 7063 from cnoeabs.peaks (1.83, 7.04, 129.42 ppm; 5.65 A): 1 out of 3 assignments used, quality = 0.96: HB3 GLU 65 + HZ PHE 17 OK 96 97 100 100 2.0-4.0 4786/2.2=77, 3.0/4783=77...(18) HB2 LYS 94 - HZ PHE 17 poor 19 96 20 - 5.7-10.8 HB ILE 93 - HZ PHE 17 far 0 81 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 7064 from cnoeabs.peaks (1.83, 7.02, 131.06 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.92: HB3 GLU 65 + QE PHE 17 OK 92 92 100 100 2.0-2.6 4789/2.2=84, ~4783=53...(22) HB2 LYS 94 - QE PHE 17 poor 13 90 40 36 4.4-9.2 6865/4784=29, 2.9/4683=5...(4) HB ILE 93 - QE PHE 17 far 0 68 0 - 7.6-9.2 HB ILE 16 - QE PHE 17 far 0 54 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 7066 from cnoeabs.peaks (0.67, 1.10, 26.05 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + HG LEU 21 OK 100 100 100 100 4.5-5.3 ~4717=87, ~4811=81...(16) Violated in 0 structures by 0.00 A. Peak 7067 from cnoeabs.peaks (4.03, 0.82, 22.47 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.72: HB2 SER 29 + QG2 VAL 25 OK 72 76 100 95 2.8-4.5 4920/4089=69, 5031=33...(10) HB2 SER 29 - QG1 VAL 30 poor 20 41 55 88 5.5-6.8 4105/3.9=45, ~5035=31...(8) Violated in 0 structures by 0.00 A. Peak 7069 from cnoeabs.peaks (6.91, 4.08, 62.58 ppm; 5.06 A): 0 out of 1 assignment used, quality = 0.00: HZ PHE 34 - HB3 SER 29 far 0 73 0 - 8.5-11.0 Violated in 20 structures by 4.75 A. Peak 7070 from cnoeabs.peaks (6.98, 4.01, 62.58 ppm; 4.07 A): 2 out of 5 assignments used, quality = 0.99: HZ PHE 88 + HB2 SER 29 OK 98 100 100 98 2.0-4.8 5018/1.8=80, 4849=60...(11) HZ PHE 88 + HB3 SER 89 OK 21 77 40 69 4.3-8.0 ~6729=36, 4629/6733=28...(7) HD21 ASN 24 - HB2 SER 29 far 0 93 0 - 6.8-11.6 HD21 ASN 24 - HB3 SER 89 far 0 66 0 - 7.0-11.2 HE22 GLN 48 - HB2 SER 29 far 0 100 0 - 8.2-13.9 Violated in 6 structures by 0.02 A. Peak 7071 from cnoeabs.peaks (6.92, 4.01, 62.58 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.80: QE PHE 88 + HB2 SER 29 OK 65 68 100 96 2.2-5.5 ~5018=60, ~4848=56...(8) QE PHE 88 + HB3 SER 89 OK 43 45 100 96 3.5-5.8 ~6728=64, ~4740=60...(7) Violated in 1 structures by 0.00 A. Peak 7072 from cnoeabs.peaks (0.83, 3.89, 55.52 ppm; 4.24 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 40 + HA ALA 31 OK 97 97 100 100 3.3-3.8 2024/5426=85, 5413=73...(17) QG1 VAL 30 + HA ALA 31 OK 93 93 100 100 3.3-3.6 4110/3.0=47, ~106=46...(22) QG2 VAL 30 + HA ALA 31 OK 82 83 100 99 5.4-5.4 4109/3.0=50, ~106=46...(17) QG2 VAL 25 - HA ALA 31 far 0 98 0 - 7.2-7.9 QG2 ILE 37 - HA ALA 31 far 0 78 0 - 7.4-8.1 QG2 ILE 16 - HA ALA 31 far 0 100 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 7073 from cnoeabs.peaks (0.82, 1.46, 17.52 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 40 + QB ALA 31 OK 99 99 100 100 2.1-2.9 2024/5440=72...(26) QG1 VAL 30 + QB ALA 31 OK 85 85 100 100 3.9-4.2 4.2/703=51, 3.9/5036=41...(29) QG2 VAL 30 + QB ALA 31 OK 71 71 100 100 4.8-4.9 4.2/703=51, 3.9/5036=41...(26) QG2 VAL 25 - QB ALA 31 far 0 100 0 - 6.2-6.8 QG2 ILE 37 - QB ALA 31 far 0 65 0 - 7.4-8.0 QG1 VAL 25 - QB ALA 31 far 0 57 0 - 7.5-8.0 QG2 ILE 16 - QB ALA 31 far 0 99 0 - 8.2-9.1 QD2 LEU 62 - QB ALA 31 far 0 90 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 7074 from cnoeabs.peaks (0.54, 2.16, 31.03 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.97: HG13 ILE 40 + HB3 LYS 35 OK 97 97 100 100 5.9-6.5 ~5444=84, ~7076=83...(14) Violated in 20 structures by 0.76 A. Peak 7075 from cnoeabs.peaks (0.54, 2.05, 31.03 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 40 + HB2 LYS 35 OK 100 100 100 100 5.6-6.2 1.8/7076=100...(12) Violated in 20 structures by 0.42 A. Peak 7076 from cnoeabs.peaks (1.62, 2.05, 31.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.90: HG12 ILE 40 + HB2 LYS 35 OK 90 90 100 100 4.4-5.1 2.1/5444=81, 1.8/7075=40...(12) Violated in 20 structures by 0.69 A. Peak 7077 from cnoeabs.peaks (1.84, 2.42, 33.99 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: HB ILE 37 + HG2 GLN 36 OK 97 97 100 100 3.5-4.0 7078/1.8=82, 744/146=78...(12) Violated in 0 structures by 0.00 A. Peak 7078 from cnoeabs.peaks (1.83, 2.30, 33.99 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.83: HB ILE 37 + HG3 GLN 36 OK 83 83 100 100 3.7-4.5 7077/1.8=71, 3.9/147=66...(13) Violated in 0 structures by 0.00 A. Peak 7079 from cnoeabs.peaks (4.30, 0.35, 11.68 ppm; 3.47 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 81 - QD1 ILE 37 far 0 90 0 - 6.7-7.0 HA ASP 32 - QD1 ILE 37 far 0 100 0 - 9.8-10.3 Violated in 20 structures by 3.29 A. Peak 7080 from cnoeabs.peaks (3.42, 0.85, 19.06 ppm; 4.71 A): 4 out of 8 assignments used, quality = 1.00: HB2 PHE 34 + QG2 ILE 37 OK 98 100 100 98 4.1-5.0 4773/4777=50...(16) HB2 PHE 70 + QG2 ILE 37 OK 75 90 100 83 4.5-5.6 6358/6365=32...(7) HA ILE 80 + QG2 ILE 16 OK 55 55 100 99 4.3-5.0 6498/3.1=60, 3.0/3362=41...(16) HB2 PHE 70 + QG2 ILE 16 OK 38 45 90 93 5.0-6.3 ~4634=41, 1.8/6238=37...(11) HB2 PHE 34 - QG2 ILE 16 poor 11 55 20 - 6.1-7.0 HA ILE 80 - QG2 ILE 37 far 0 100 0 - 6.3-7.0 HB2 PHE 83 - QG2 ILE 37 far 0 98 0 - 7.2-7.9 HB2 PHE 83 - QG2 ILE 16 far 0 53 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 7081 from cnoeabs.peaks (2.38, 4.06, 57.23 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 71 + HA LYS 41 OK 100 100 100 100 2.7-3.6 3.0/6251=51, 5458/3.0=48...(21) HG3 MET 50 - HA LYS 41 far 5 100 5 - 4.7-7.1 Violated in 0 structures by 0.00 A. Peak 7082 from cnoeabs.peaks (2.58, 4.06, 57.23 ppm; 6.01 A): 1 out of 2 assignments used, quality = 0.96: HB2 ASP 71 + HA LYS 41 OK 96 96 100 100 4.5-5.3 1.8/7081=100...(20) HB3 ASN 43 - HA LYS 41 far 0 68 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 7083 from cnoeabs.peaks (3.63, 1.20, 33.42 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: HB3 SER 69 + HB3 LYS 41 OK 100 100 100 100 2.5-2.9 6195/1.8=94, ~6189=71...(17) Violated in 0 structures by 0.00 A. Peak 7084 from cnoeabs.peaks (3.74, 1.20, 33.42 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HB THR 42 + HB3 LYS 41 OK 100 100 100 100 5.7-5.9 5500/3.0=88, 778/177=86...(10) Violated in 20 structures by 0.63 A. Peak 7085 from cnoeabs.peaks (3.70, 1.63, 29.58 ppm; 4.87 A): 2 out of 8 assignments used, quality = 0.97: HB2 SER 69 + HD3 LYS 41 OK 89 100 90 98 3.6-6.5 6189/3.8=67, ~7184=41...(13) HB2 SER 69 + HD2 LYS 41 OK 73 100 75 98 4.6-7.3 6189/3.8=67, ~7184=41...(12) HB THR 42 - HD3 LYS 41 poor 16 65 25 - 4.7-7.5 HB THR 42 - HD2 LYS 41 poor 16 65 25 - 5.5-8.0 HA2 GLY 47 - HD3 LYS 41 far 0 60 0 - 8.4-14.1 HD2 PRO 74 - HD2 LYS 41 far 0 93 0 - 8.9-12.3 HD2 PRO 74 - HD3 LYS 41 far 0 93 0 - 9.4-13.3 HA2 GLY 47 - HD2 LYS 41 far 0 60 0 - 9.8-14.7 Violated in 5 structures by 0.24 A. Peak 7086 from cnoeabs.peaks (2.39, 1.63, 29.58 ppm; 5.42 A): 4 out of 4 assignments used, quality = 1.00: HB3 ASP 71 + HD3 LYS 41 OK 93 93 100 100 3.5-5.9 7121/3.0=62, 6272/3.8=61...(25) HB3 ASP 71 + HD2 LYS 41 OK 93 93 100 100 4.1-5.7 7121/3.0=62, 6272/3.8=61...(25) HG3 MET 50 + HD3 LYS 41 OK 72 96 75 100 5.0-7.2 5668/3.8=71, 5669/3.8=60...(21) HG3 MET 50 + HD2 LYS 41 OK 24 96 25 100 6.5-7.7 5668/3.8=71, 5669/3.8=60...(20) Violated in 0 structures by 0.00 A. Peak 7087 from cnoeabs.peaks (1.13, 1.95, 32.57 ppm; 3.19 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 46 + HB2 LYS 45 OK 89 100 100 89 2.8-4.4 5563=42, 799/4.0=35...(8) QG2 THR 46 + HB3 LYS 45 OK 88 100 100 89 2.4-3.5 5563=42, 799/4.0=35...(8) Violated in 2 structures by 0.00 A. Peak 7088 from cnoeabs.peaks (1.10, 1.51, 24.75 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.88: QG2 VAL 95 + HG13 ILE 93 OK 80 80 100 100 2.9-3.7 6899=96, 6906/2.1=94...(21) QG2 THR 46 + HG2 LYS 45 OK 36 47 100 76 1.9-5.4 4.0/201=38, 5563/3.0=21...(6) HG LEU 21 - HG13 ILE 93 far 0 81 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 7089 from cnoeabs.peaks (3.97, 1.94, 27.25 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 28 + HG3 PRO 49 OK 96 97 100 100 2.5-4.3 7090/1.8=93...(6) Violated in 0 structures by 0.00 A. Peak 7090 from cnoeabs.peaks (3.98, 2.00, 27.25 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 28 + HG2 PRO 49 OK 97 99 100 97 3.1-4.9 7089/1.8=59...(11) HB3 SER 89 - HG2 PRO 92 far 0 31 0 - 9.2-11.6 Violated in 2 structures by 0.05 A. Peak 7091 from cnoeabs.peaks (4.37, 2.27, 32.38 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.99: HA THR 42 + HG2 MET 50 OK 99 99 100 100 2.5-3.8 5025=93, 7092/1.8=82...(15) HA TRP 82 - HB3 LYS 86 far 0 82 0 - 6.2-7.6 HB THR 46 - HG2 MET 50 far 0 85 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7092 from cnoeabs.peaks (4.37, 2.38, 32.38 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: HA THR 42 + HG3 MET 50 OK 99 99 100 100 2.5-4.5 5025/1.8=79, 185/5524=67...(15) HB THR 46 - HG3 MET 50 far 0 85 0 - 9.1-10.4 Violated in 1 structures by 0.00 A. Peak 7093 from cnoeabs.peaks (1.52, 0.72, 16.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.86: HG LEU 53 + QG2 ILE 51 OK 86 87 100 99 2.7-3.3 2.1/5751=79, 7095=76...(10) HB3 LEU 62 - QG2 ILE 51 far 0 98 0 - 8.2-9.1 HB3 LYS 63 - QG2 ILE 51 far 0 96 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 7094 from cnoeabs.peaks (8.42, 2.59, 40.23 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.99: H THR 67 + HB2 ASN 52 OK 92 100 100 92 2.8-3.5 6084=45, 6084/1.8=34...(10) H THR 67 + HB3 ASN 52 OK 82 100 90 92 3.5-4.9 6084=45, 6084/1.8=34...(10) Violated in 1 structures by 0.00 A. Peak 7095 from cnoeabs.peaks (0.72, 1.50, 26.43 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 51 + HG LEU 53 OK 99 100 100 99 2.7-3.3 7093=83, 5751/2.1=82...(12) QD1 ILE 40 - HG LEU 53 far 0 68 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 7097 from cnoeabs.peaks (4.79, 4.36, 56.01 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.92: HA THR 55 + HA LEU 62 OK 92 100 100 93 1.9-2.0 7053/282=52...(9) HA THR 55 - HA LYS 61 far 0 63 0 - 5.2-5.7 HA TYR 54 - HA LEU 62 far 0 73 0 - 5.6-6.0 HA TYR 54 - HA LYS 61 far 0 39 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 7098 from cnoeabs.peaks (0.77, 1.81, 27.33 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 53 + HG LEU 62 OK 100 100 100 100 4.2-4.6 ~5962=89, 7099/2.1=86...(15) QG1 VAL 25 + HG LEU 62 OK 85 85 100 100 4.3-5.0 4902/2.1=81, ~4898=78...(9) Violated in 0 structures by 0.00 A. Peak 7099 from cnoeabs.peaks (0.76, 1.00, 26.12 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 53 + QD1 LEU 62 OK 97 97 100 99 2.1-2.8 7100/2.1=56, 2.1/5962=50...(19) QD1 ILE 93 - QD1 LEU 62 far 0 60 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7100 from cnoeabs.peaks (0.75, 0.84, 23.71 ppm; 2.78 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 53 + QD2 LEU 62 OK 81 85 100 96 2.7-3.0 7099/2.1=45, 3.1/5956=36...(15) QD1 LEU 53 + QG2 VAL 30 OK 26 39 100 67 3.5-4.2 5825=26, 2.1/5821=16...(11) QG2 ILE 93 - QG2 VAL 30 far 0 25 0 - 5.2-6.1 QD1 ILE 40 - QG2 VAL 30 far 0 53 0 - 5.8-6.0 QG2 ILE 93 - QD2 LEU 62 far 0 60 0 - 8.5-9.5 Violated in 11 structures by 0.02 A. Peak 7101 from cnoeabs.peaks (1.98, 1.88, 33.95 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: HB2 GLU 65 + HB2 LYS 63 OK 93 100 100 93 3.0-5.5 7114/1.8=65...(8) HG2 GLN 19 - HB2 LYS 63 far 0 100 0 - 6.1-9.6 HB2 GLU 23 - HB2 LYS 63 far 0 71 0 - 7.5-9.3 HB VAL 25 - HB2 LYS 63 far 0 95 0 - 9.2-10.7 Violated in 7 structures by 0.30 A. Peak 7102 from cnoeabs.peaks (4.81, 1.43, 25.09 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.80: HA THR 55 + HG3 LYS 63 OK 72 97 100 75 2.9-4.4 7053/4.9=35, 3.0/5869=31...(6) HA THR 55 + HG2 LYS 63 OK 26 97 40 68 2.3-5.5 7053/4.9=35, 248/5976=24...(5) HA THR 55 - HG3 LYS 61 far 4 80 5 - 5.0-8.5 HA THR 55 - HG2 LYS 61 far 0 78 0 - 5.4-8.4 Violated in 4 structures by 0.03 A. Peak 7103 from cnoeabs.peaks (4.63, 1.59, 28.85 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.91: HA ASP 56 + HD2 LYS 63 OK 91 97 100 94 2.7-4.8 7214/1.8=66, ~6681=23...(10) Violated in 4 structures by 0.03 A. Peak 7104 from cnoeabs.peaks (4.63, 1.43, 25.09 ppm; 5.79 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 56 + HG3 LYS 63 OK 99 99 100 100 2.4-4.1 7103/3.0=91, 7214/3.0=84...(13) HA ASP 56 + HG2 LYS 63 OK 99 99 100 100 3.2-4.6 7103/3.0=91, 7214/3.0=84...(13) HA ASP 56 - HG3 LYS 61 poor 17 83 20 - 5.3-9.3 HA ASP 56 - HG2 LYS 61 poor 16 81 20 - 5.2-9.3 Violated in 0 structures by 0.00 A. Peak 7105 from cnoeabs.peaks (2.82, 1.88, 33.95 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: HB2 TYR 54 + HB2 LYS 63 OK 99 99 100 100 2.3-5.2 7107/1.8=85, 1.8/7106=75...(17) Violated in 2 structures by 0.02 A. Peak 7106 from cnoeabs.peaks (3.15, 1.88, 33.95 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.97: HB3 TYR 54 + HB2 LYS 63 OK 97 97 100 100 3.1-6.0 1.8/7105=84, 7108/1.8=83...(17) Violated in 3 structures by 0.05 A. Peak 7107 from cnoeabs.peaks (2.82, 1.53, 33.95 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HB2 TYR 54 + HB3 LYS 63 OK 100 100 100 100 2.0-4.5 1.8/7108=75, 7105/1.8=71...(18) Violated in 0 structures by 0.00 A. Peak 7108 from cnoeabs.peaks (3.16, 1.53, 33.95 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: HB3 TYR 54 + HB3 LYS 63 OK 100 100 100 100 2.7-5.2 1.8/7107=82, 7106/1.8=68...(16) Violated in 2 structures by 0.05 A. Peak 7109 from cnoeabs.peaks (3.16, 1.43, 25.09 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.85: HB3 TYR 54 + HG3 LYS 63 OK 70 100 70 100 3.6-6.3 5838/3.0=67, 7215/3.0=64...(25) HB3 TYR 54 + HG2 LYS 63 OK 50 100 50 100 3.8-6.6 5838/3.0=67, 7215/3.0=64...(24) HB3 TYR 54 - HG3 LYS 61 far 0 86 0 - 8.8-12.9 HB3 TYR 54 - HG2 LYS 61 far 0 84 0 - 9.1-12.9 Violated in 16 structures by 0.65 A. Peak 7110 from cnoeabs.peaks (2.82, 1.43, 25.09 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: HB2 TYR 54 + HG3 LYS 63 OK 99 99 100 100 2.4-5.2 7107/2.9=74, 7105/2.9=70...(27) HB2 TYR 54 + HG2 LYS 63 OK 99 99 100 100 3.2-5.3 7107/2.9=74, 7105/2.9=70...(26) HB2 TYR 54 - HG3 LYS 61 far 0 83 0 - 8.1-12.8 HB2 TYR 54 - HG2 LYS 61 far 0 81 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 7111 from cnoeabs.peaks (2.44, 1.43, 25.09 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: HB3 ASP 56 + HG3 LYS 63 OK 91 100 100 91 2.6-5.0 849/5886=33, 6681/3.0=28...(10) HB3 ASP 56 + HG2 LYS 63 OK 90 100 100 90 3.0-5.0 6681/3.0=28, 849/5976=27...(10) HB3 ASP 56 - HG3 LYS 61 poor 17 86 25 77 2.9-7.0 5878/4.7=37, 6682/3.0=30...(5) HB3 ASP 56 - HG2 LYS 61 poor 16 84 25 77 2.5-6.8 5878/4.7=37, 6682/3.0=30...(5) Violated in 0 structures by 0.00 A. Peak 7112 from cnoeabs.peaks (8.22, 3.74, 46.08 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: H GLY 20 + HA2 GLY 64 OK 99 100 100 99 3.8-6.0 7113/1.8=77...(9) Violated in 4 structures by 0.08 A. Peak 7113 from cnoeabs.peaks (8.21, 4.24, 46.08 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: H GLY 20 + HA3 GLY 64 OK 100 100 100 100 3.3-5.2 7112/1.8=83...(11) H GLU 87 - HA3 GLY 85 far 0 42 0 - 6.6-6.9 H GLY 20 - HA3 GLY 85 far 0 59 0 - 10.0-12.2 Violated in 2 structures by 0.00 A. Peak 7114 from cnoeabs.peaks (1.54, 1.98, 33.99 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.97: HB3 LYS 63 + HB2 GLU 65 OK 97 97 100 100 2.9-5.4 7208=88, 1.8/7101=88...(9) HB3 LEU 62 - HB2 GLU 65 far 5 95 5 - 6.1-8.1 HB3 LYS 94 - HB2 GLU 65 far 0 100 0 - 6.5-10.4 HG13 ILE 93 - HB2 GLU 65 far 0 87 0 - 9.7-12.4 Violated in 8 structures by 0.18 A. Peak 7115 from cnoeabs.peaks (4.81, 4.25, 61.01 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 51 + HA VAL 68 OK 99 99 100 99 2.3-3.3 229/5770=46, 7116/3.2=44...(20) HA PHE 70 - HA VAL 68 far 0 98 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 7116 from cnoeabs.peaks (4.80, 0.29, 19.51 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 51 + QG2 VAL 68 OK 100 100 100 100 3.5-4.3 3.2/6123=73, 7115/3.2=65...(18) HA PHE 70 - QG2 VAL 68 far 0 93 0 - 6.2-6.6 Violated in 8 structures by 0.07 A. Peak 7117 from cnoeabs.peaks (4.82, 0.01, 20.65 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 70 + QG1 VAL 68 OK 100 100 100 100 3.5-4.1 5429/5455=51...(16) HA ILE 51 + QG1 VAL 68 OK 92 92 100 100 3.7-5.1 7115/3.2=62, 7116/2.1=60...(17) Violated in 0 structures by 0.00 A. Peak 7118 from cnoeabs.peaks (3.50, 3.44, 41.65 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.35: HB2 ASN 14 + HB2 PHE 70 OK 35 99 45 78 4.6-6.8 4527/1.8=47, 4522/917=44...(6) HD3 PRO 74 - HB2 PHE 70 lone 6 68 85 11 5.3-5.9 6339/6224=7, 6334/6288=3 Violated in 20 structures by 1.75 A. Peak 7119 from cnoeabs.peaks (1.49, 2.59, 41.97 ppm; 5.42 A): 2 out of 3 assignments used, quality = 0.88: HG3 LYS 41 + HB2 ASP 71 OK 85 85 100 100 4.1-5.2 5481/3.0=71, ~6262=69...(21) HB2 LYS 41 + HB2 ASP 71 OK 21 83 25 100 6.7-7.3 ~6263=74, ~6272=69...(23) QB ALA 31 - HB2 ASP 71 far 0 68 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 7120 from cnoeabs.peaks (1.49, 2.38, 41.97 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.97: HG3 LYS 41 + HB3 ASP 71 OK 85 85 100 100 2.7-3.9 1.8/7121=76, 4.0/7081=74...(21) HB2 LYS 41 + HB3 ASP 71 OK 83 83 100 100 5.1-5.9 3.0/7081=87, 1.8/6272=86...(23) QB ALA 31 - HB3 ASP 71 far 0 68 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 7121 from cnoeabs.peaks (1.41, 2.38, 41.97 ppm; 5.54 A): 1 out of 2 assignments used, quality = 0.90: HG2 LYS 41 + HB3 ASP 71 OK 90 90 100 100 4.2-5.6 5479/3.0=79, 4.0/7081=79...(20) HG13 ILE 51 - HB3 ASP 71 far 0 83 0 - 9.4-11.6 Violated in 1 structures by 0.00 A. Peak 7122 from cnoeabs.peaks (2.81, 2.10, 28.21 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 72 + HG2 PRO 74 OK 100 100 100 100 2.1-3.3 6334/2.3=97, 6336/2.3=93...(13) Violated in 0 structures by 0.00 A. Peak 7123 from cnoeabs.peaks (2.72, 2.10, 28.21 ppm; 5.68 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 72 + HG2 PRO 74 OK 100 100 100 100 2.8-3.0 6295/2.3=99, 6294/2.3=95...(12) HB3 ASN 13 - HG2 PRO 74 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7124 from cnoeabs.peaks (7.15, 1.98, 32.15 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 97 + HB2 LYS 77 OK 94 95 100 100 2.9-4.1 4762=45, 4761/1.8=42...(27) HZ PHE 97 + HB2 LYS 77 OK 94 100 95 99 2.0-5.5 4757/1.8=48, 4769=45...(22) H GLU 65 - HB VAL 25 far 0 83 0 - 6.3-7.3 QD TYR 54 - HB VAL 25 far 0 66 0 - 9.1-10.0 Violated in 1 structures by 0.00 A. Peak 7125 from cnoeabs.peaks (4.31, 0.84, 16.66 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 81 + QG2 ILE 80 OK 100 100 100 100 3.1-3.7 5122=87, 3.0/368=46...(18) HA PHE 34 - QG2 ILE 80 far 0 81 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7126 from cnoeabs.peaks (4.70, 0.84, 16.66 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA SER 96 + QG2 ILE 80 OK 99 100 100 99 1.9-2.2 6530/3372=68...(16) Violated in 0 structures by 0.00 A. Peak 7127 from cnoeabs.peaks (3.51, 1.50, 25.90 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.76: HB3 PHE 83 + HG2 LYS 86 OK 76 76 100 100 4.3-5.3 3.0/6617=96, 2.4/6674=88...(16) Violated in 0 structures by 0.00 A. Peak 7128 from cnoeabs.peaks (3.48, 2.28, 32.16 ppm; 5.57 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 83 + HB3 LYS 86 OK 100 100 100 100 3.7-4.7 2.4/6673=94, 3.0/6662=92...(19) HB2 ASN 14 - HG2 MET 50 far 0 85 0 - 8.4-11.2 HA ILE 27 - HG2 MET 50 far 0 45 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 7129 from cnoeabs.peaks (5.84, 6.95, 130.60 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 33 + QE PHE 88 OK 96 96 100 100 2.0-4.3 6701/2.2=94, 2.5/5142=94...(18) QD TYR 33 + QE PHE 70 OK 22 69 55 58 6.2-7.4 4820/4675=23...(7) Violated in 0 structures by 0.00 A. Peak 7130 from cnoeabs.peaks (8.63, 1.52, 24.52 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.99: H GLY 85 + HG13 ILE 93 OK 98 99 100 100 2.7-3.9 6649/6899=74...(10) H GLY 85 + HG2 LYS 94 OK 47 69 70 96 5.5-7.2 6627/4.0=73, 6640/4.9=55...(9) Violated in 0 structures by 0.00 A. Peak 7131 from cnoeabs.peaks (7.26, 4.14, 62.48 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 13 + HA THR 99 OK 100 100 100 100 3.7-5.8 1.7/7132=79...(9) Violated in 6 structures by 0.12 A. Peak 7132 from cnoeabs.peaks (7.01, 4.14, 62.48 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 13 + HA THR 99 OK 100 100 100 100 3.3-5.2 1.7/7131=83...(8) HD21 ASN 52 - HA THR 99 far 0 60 0 - 8.8-13.7 QE PHE 17 - HA THR 99 far 0 100 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 7134 from cnoeabs.peaks (1.60, 4.90, 52.97 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 76 + HA ASN 14 OK 92 100 100 92 2.1-2.8 6378=53, 6305/6309=31...(12) HD3 LYS 41 - HA ASN 14 far 0 63 0 - 5.6-10.8 HD2 LYS 41 - HA ASN 14 far 0 63 0 - 5.9-10.2 HG3 LYS 77 - HA ASN 14 far 0 60 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 7135 from cnoeabs.peaks (4.40, 4.90, 52.97 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 73 + HA ASN 14 OK 100 100 100 100 2.0-2.7 6309=100, 6305/7134=53...(11) HA ASP 71 - HA ASN 14 far 0 90 0 - 6.1-7.4 HA PRO 74 - HA ASN 14 far 0 99 0 - 6.3-7.2 HA ALA 98 - HA ASN 14 far 0 71 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 7136 from cnoeabs.peaks (5.20, 4.77, 60.47 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.96: HA ILE 16 + HA PHE 97 OK 96 96 100 100 2.4-3.2 6996/457=100, 4615=94...(9) Violated in 0 structures by 0.00 A. Peak 7137 from cnoeabs.peaks (9.56, 4.77, 60.47 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.70: H PHE 17 + HA PHE 97 OK 70 71 100 99 3.0-3.8 3.6/4615=69, 6983/457=67...(6) Violated in 0 structures by 0.00 A. Peak 7138 from cnoeabs.peaks (5.51, 4.76, 53.70 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 65 + HA GLN 19 OK 100 100 100 100 1.9-2.7 6005=99, 302/7141=71...(17) Violated in 0 structures by 0.00 A. Peak 7139 from cnoeabs.peaks (8.93, 4.96, 59.55 ppm; 3.68 A): 3 out of 3 assignments used, quality = 1.00: H VAL 18 + HA VAL 18 OK 98 98 100 100 2.9-2.9 3.0=100 H SER 96 + HA VAL 18 OK 94 100 100 94 3.1-3.9 448=42, 6944/3.2=42...(9) H ALA 66 + HA VAL 18 OK 79 99 90 89 4.7-5.2 6033/3.2=40, 6035/3.0=38...(13) Violated in 0 structures by 0.00 A. Peak 7140 from cnoeabs.peaks (9.37, 4.96, 60.90 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: H VAL 95 + HA VAL 95 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7142 from cnoeabs.peaks (3.79, 4.82, 58.05 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 40 + HA PHE 70 OK 100 100 100 100 1.9-2.2 5410=99, 6253/324=90...(16) HA LYS 77 - HA PHE 70 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7143 from cnoeabs.peaks (4.59, 4.38, 60.77 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 49 + HA THR 42 OK 100 100 100 100 1.9-2.1 5631=96, 5502/2145=72...(15) Violated in 0 structures by 0.00 A. Peak 7144 from cnoeabs.peaks (3.69, 3.99, 57.96 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.93: HA2 GLY 47 + HA LYS 44 OK 93 93 100 100 3.1-5.0 7145=91, 3.0/5574=86...(4) HD3 PRO 49 - HA LYS 44 far 0 83 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 7145 from cnoeabs.peaks (4.00, 3.67, 45.62 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 44 + HA2 GLY 47 OK 100 100 100 100 3.1-5.0 7144=90, 5574/801=88...(4) HA GLU 28 - HA2 GLY 47 far 0 92 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 7147 from cnoeabs.peaks (7.68, 4.80, 58.94 ppm; 5.77 A): 1 out of 1 assignment used, quality = 1.00: H SER 69 + HA ILE 51 OK 100 100 100 100 3.1-3.9 315/7115=98, 317/7116=86...(10) Violated in 0 structures by 0.00 A. Peak 7148 from cnoeabs.peaks (4.24, 4.80, 58.94 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 68 + HA ILE 51 OK 100 100 100 100 2.3-3.3 7115=99, 5770/229=83...(20) Violated in 0 structures by 0.00 A. Peak 7149 from cnoeabs.peaks (8.44, 4.70, 52.77 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.89: H THR 67 + HA LEU 53 OK 89 89 100 100 3.7-4.5 3.6/7150=88, 6072=85...(6) H LEU 21 - HA LEU 53 far 0 73 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 7150 from cnoeabs.peaks (5.58, 4.70, 52.77 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.96: HA ALA 66 + HA LEU 53 OK 96 97 100 98 2.5-3.1 6037=75, 5800/2551=38...(10) Violated in 0 structures by 0.00 A. Peak 7151 from cnoeabs.peaks (4.36, 4.80, 60.40 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 62 + HA THR 55 OK 100 100 100 100 1.9-2.0 7097=100, 282/7053=100...(9) HA LYS 61 + HA THR 55 OK 94 97 100 98 5.2-5.7 ~5945=62, ~5856=58...(6) Violated in 0 structures by 0.00 A. Peak 7152 from cnoeabs.peaks (7.98, 0.82, 22.47 ppm; 4.04 A): 4 out of 9 assignments used, quality = 1.00: H GLY 22 + QG2 VAL 25 OK 96 97 100 99 4.1-4.8 4826=51, 7153/2.1=50...(22) H VAL 30 + QG2 VAL 25 OK 85 93 100 91 3.4-3.9 4917/4089=49...(17) H PHE 34 + QG1 VAL 30 OK 63 64 100 99 3.8-4.6 1163/3.2=53, 723/4682=52...(21) H VAL 30 + QG1 VAL 30 OK 54 54 100 100 3.8-3.8 3.9=100 H GLY 22 - QG1 VAL 30 far 0 58 0 - 7.1-7.8 H PHE 34 - QG2 VAL 25 far 0 100 0 - 7.1-7.9 H LYS 63 - QG2 VAL 25 far 0 97 0 - 7.3-8.0 H LYS 86 - QG1 VAL 30 far 0 38 0 - 9.8-10.5 H LYS 63 - QG1 VAL 30 far 0 58 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7153 from cnoeabs.peaks (7.99, 1.99, 32.18 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: H GLY 22 + HB VAL 25 OK 99 99 100 100 3.3-4.0 4827=95, 4826/2.1=49...(14) H VAL 30 - HB VAL 25 far 4 85 5 - 6.4-7.2 H LYS 63 - HB VAL 25 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 7154 from cnoeabs.peaks (3.74, 0.82, 22.47 ppm; 3.80 A): 3 out of 6 assignments used, quality = 0.97: HA VAL 30 + QG2 VAL 25 OK 81 99 100 82 3.7-4.4 ~5045=22, 5105/4914=18...(17) HA2 GLY 64 + QG2 VAL 25 OK 63 100 65 98 4.9-6.4 4905/2.1=71, ~4906=41...(13) HA VAL 30 + QG1 VAL 30 OK 61 61 100 100 2.3-2.4 3.2=100 HA2 GLY 20 - QG2 VAL 25 far 0 100 0 - 6.9-7.8 HA2 GLY 64 - QG1 VAL 30 far 0 62 0 - 7.8-9.1 HA2 GLY 20 - QG1 VAL 30 far 0 63 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 7155 from cnoeabs.peaks (7.54, 4.33, 61.55 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: H TYR 33 + HA PHE 34 OK 90 99 100 91 5.0-5.3 116/3.0=47, 715/5184=39...(8) QD PHE 83 + HA PHE 34 OK 76 81 100 94 4.0-4.3 3.8/4804=41, 2.2/5172=38...(17) Violated in 16 structures by 0.07 A. Peak 7157 from cnoeabs.peaks (4.30, 3.02, 42.02 ppm; 3.30 A): 3 out of 6 assignments used, quality = 1.00: HA ASP 32 + HE3 LYS 35 OK 98 100 100 98 2.8-4.6 5240/3.0=44, 5239/3.0=43...(15) HA ASP 32 + HE2 LYS 35 OK 98 100 100 98 2.3-4.1 5240/3.0=44, 5239/3.0=43...(14) HB THR 59 + HE3 LYS 61 OK 35 62 75 76 2.8-8.2 2.1/5916=29, 5913=26...(9) HB THR 59 - HE2 LYS 61 poor 20 72 35 77 3.6-8.9 5913/1.8=34, ~5916=28...(9) HA PHE 34 - HE3 LYS 35 far 0 63 0 - 7.1-9.2 HA PHE 34 - HE2 LYS 35 far 0 63 0 - 7.7-9.0 Violated in 6 structures by 0.03 A. Peak 7158 from cnoeabs.peaks (1.39, 0.35, 11.68 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 78 + QD1 ILE 37 OK 98 100 100 98 1.9-2.4 6456=60, 7159/1952=40...(20) HD3 LYS 86 - QD1 ILE 37 far 0 63 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7159 from cnoeabs.peaks (1.40, 0.85, 19.06 ppm; 2.88 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 78 + QG2 ILE 37 OK 99 100 100 99 2.1-3.2 6455=67, 7158/1952=42...(24) QB ALA 78 - QG2 ILE 16 far 0 56 0 - 5.5-6.1 HG2 LYS 41 - QG2 ILE 16 far 0 56 0 - 9.3-10.7 Violated in 4 structures by 0.04 A. Peak 7160 from cnoeabs.peaks (6.83, 1.85, 40.08 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.97: HZ PHE 70 + HB ILE 37 OK 95 96 100 100 3.3-5.0 5301/2.1=70, 5308/3.2=67...(17) HZ PHE 70 + HB ILE 16 OK 45 56 80 100 5.4-6.9 4779/3.2=78, ~4631=54...(21) QE TYR 54 - HB ILE 16 far 0 55 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 7161 from cnoeabs.peaks (1.68, 1.86, 39.62 ppm; 4.09 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 79 + HB ILE 16 OK 98 99 100 100 4.2-5.0 6493/3.2=73...(14) QB ALA 79 + HB ILE 37 OK 60 60 100 100 2.7-3.2 5269/2.1=63, 5272/3.2=59...(28) HD2 LYS 94 - HB ILE 16 far 0 100 0 - 7.6-9.4 HD2 LYS 77 - HB ILE 16 far 0 68 0 - 8.1-10.2 HB ILE 40 - HB ILE 37 far 0 61 0 - 8.2-9.1 HD2 LYS 77 - HB ILE 37 far 0 36 0 - 8.4-11.1 HD3 LYS 35 - HB ILE 37 far 0 59 0 - 8.4-9.1 HG3 GLN 19 - HB ILE 16 far 0 60 0 - 8.5-11.0 HG12 ILE 39 - HB ILE 37 far 0 51 0 - 8.6-8.9 HD3 LYS 94 - HB ILE 16 far 0 100 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 7162 from cnoeabs.peaks (0.89, 0.75, 13.50 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.88: QD1 ILE 51 + QD1 ILE 40 OK 88 95 100 93 2.9-3.2 5723/5426=42...(15) QG2 ILE 39 - QD1 ILE 40 far 0 100 0 - 4.9-5.3 QD1 ILE 39 - QD1 ILE 40 far 0 63 0 - 6.8-7.1 QG1 VAL 18 - QD1 ILE 40 far 0 92 0 - 6.9-7.9 QG2 THR 42 - QD1 ILE 40 far 0 97 0 - 7.2-7.4 Violated in 16 structures by 0.07 A. Peak 7163 from cnoeabs.peaks (7.02, 5.26, 126.58 ppm; 4.55 A): 0 out of 1 assignment used, quality = 0.00: HZ3 TRP 82 - HD1 TRP 82 far 0 81 0 - 6.7-6.7 Violated in 20 structures by 2.10 A. Peak 7164 from cnoeabs.peaks (1.53, 4.46, 58.26 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.97: HG13 ILE 93 + HA ASP 84 OK 97 100 100 98 4.1-5.2 6899/6882=73...(10) HB3 LYS 94 - HA ASP 84 poor 19 97 20 - 5.6-6.8 HG2 LYS 94 - HA ASP 84 far 12 83 15 - 5.7-7.0 HD2 LYS 86 - HA ASP 84 far 0 90 0 - 7.2-8.5 Violated in 13 structures by 0.22 A. Peak 7165 from cnoeabs.peaks (3.88, 4.46, 58.26 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 85 + HA ASP 84 OK 100 100 100 100 4.3-4.4 3.0/395=84, 6642=58...(11) Violated in 20 structures by 0.12 A. Peak 7166 from cnoeabs.peaks (4.65, 1.80, 36.11 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.54: HA PRO 92 + HG2 GLU 87 OK 54 100 60 90 2.0-6.3 3.6/6684=48, 4.8/6691=35...(8) HA PHE 83 - HG2 GLU 87 far 0 100 0 - 8.2-9.0 Violated in 8 structures by 0.76 A. Peak 7175 from cnoeabs.peaks (7.07, 1.22, 26.04 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 70 + HG13 ILE 16 OK 93 93 100 100 3.2-5.6 2.2/4631=94, 4634/2.1=93...(24) Violated in 1 structures by 0.02 A. Peak 7176 from cnoeabs.peaks (2.20, 2.11, 33.99 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.89: HG2 GLU 65 + HB2 GLN 19 OK 89 100 90 100 2.0-6.1 6689/2.9=63...(21) HB2 PHE 88 - HB2 GLN 19 far 0 83 0 - 7.8-10.1 HB3 PRO 92 - HB2 GLN 19 far 0 63 0 - 9.2-12.1 HG3 PRO 92 - HB2 GLN 19 far 0 73 0 - 9.4-12.3 Violated in 5 structures by 0.21 A. Peak 7177 from cnoeabs.peaks (2.22, 1.76, 33.99 ppm; 5.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 7178 from cnoeabs.peaks (0.94, 1.46, 17.52 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 27 + QB ALA 31 OK 98 99 100 99 2.7-3.2 4947/4414=38...(23) QD1 ILE 27 - QB ALA 31 far 0 96 0 - 4.9-5.7 QB ALA 66 - QB ALA 31 far 0 73 0 - 6.3-6.9 QD1 ILE 39 - QB ALA 31 far 0 76 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 7179 from cnoeabs.peaks (6.86, 2.82, 39.80 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.83: QE PHE 34 + HB3 TYR 33 OK 83 83 100 100 3.3-4.1 2.2/4794=97, 5181/119=80...(17) Violated in 0 structures by 0.00 A. Peak 7180 from cnoeabs.peaks (4.32, 2.42, 33.99 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 34 + HG2 GLN 36 OK 96 98 100 98 3.4-4.4 3.5/5261=67, 5292/146=66...(7) HA ASP 32 - HG2 GLN 36 far 0 81 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 7181 from cnoeabs.peaks (0.34, 2.42, 33.99 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 37 + HG2 GLN 36 OK 100 100 100 100 4.1-4.8 5279=100, 7182/1.8=79...(10) Violated in 0 structures by 0.00 A. Peak 7182 from cnoeabs.peaks (0.35, 2.30, 33.99 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 37 + HG3 GLN 36 OK 100 100 100 100 3.5-5.6 5279/1.8=93, 748/147=77...(10) Violated in 17 structures by 0.08 A. Peak 7183 from cnoeabs.peaks (0.85, 2.42, 33.99 ppm; 5.32 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 37 + HG2 GLN 36 OK 100 100 100 100 4.8-5.3 745/146=83, 2.1/7077=81...(15) QG1 VAL 30 - HG2 GLN 36 far 0 99 0 - 7.6-9.2 QD1 ILE 51 - HG2 GLN 36 far 0 73 0 - 8.9-10.3 QG1 VAL 18 - HG2 GLN 36 far 0 78 0 - 9.2-9.9 QG2 VAL 30 - HG2 GLN 36 far 0 100 0 - 9.3-10.9 QG2 ILE 16 - HG2 GLN 36 far 0 87 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 7184 from cnoeabs.peaks (3.65, 3.05, 41.56 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.88: HB3 SER 69 + HE2 LYS 41 OK 88 89 100 100 2.0-6.8 5693/5694=82...(10) HA2 GLY 47 - HE2 LYS 41 far 0 63 0 - 7.6-13.9 HD3 PRO 49 - HE2 LYS 41 far 0 78 0 - 8.6-12.0 Violated in 4 structures by 0.21 A. Peak 7186 from cnoeabs.peaks (2.03, 1.40, 24.75 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: HB3 MET 50 + HG2 LYS 41 OK 100 100 100 100 5.3-5.9 5665/3.0=62, 2.9/5467=53...(22) QE MET 50 + HG2 LYS 41 OK 100 100 100 100 1.9-3.7 5672=76, 5673/3.0=68...(19) HB2 GLU 23 - HG3 LYS 61 lone 2 35 80 8 3.4-6.6 ~4865=4, ~4867=3 HB2 GLU 23 - HG2 LYS 61 lone 2 37 70 8 4.6-6.3 ~4865=4, ~4867=3 QE MET 50 - HG3 LYS 45 far 0 87 0 - 6.1-11.2 HG2 PRO 49 - HG2 LYS 41 far 0 68 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7187 from cnoeabs.peaks (2.39, 1.40, 24.75 ppm; 5.51 A): 2 out of 4 assignments used, quality = 1.00: HG3 MET 50 + HG2 LYS 41 OK 99 99 100 100 4.5-6.4 1.8/5467=90...(25) HB3 ASP 71 + HG2 LYS 41 OK 97 97 100 100 4.2-5.6 3.0/6262=92, 7121=84...(20) HG3 MET 50 - HG3 LYS 45 far 0 84 0 - 8.1-11.6 HG3 GLN 48 - HG3 LYS 45 far 0 62 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 7188 from cnoeabs.peaks (2.38, 1.51, 24.75 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 71 + HG3 LYS 41 OK 99 99 100 100 2.7-3.9 3.0/5481=87...(22) HG3 MET 50 + HG3 LYS 41 OK 65 100 65 100 5.3-7.3 5668/2088=87...(27) HG3 MET 50 - HG2 LYS 45 far 0 85 0 - 7.9-10.7 HG3 GLN 48 - HG2 LYS 45 far 0 54 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 7189 from cnoeabs.peaks (4.67, 0.88, 21.14 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.89: HA GLN 48 + QG2 THR 42 OK 89 100 100 89 3.5-4.4 3.0/5610=53...(7) Violated in 13 structures by 0.12 A. Peak 7190 from cnoeabs.peaks (1.45, 4.59, 62.40 ppm; 4.46 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 31 + HA PRO 49 OK 95 96 100 100 4.2-5.1 5093/2.3=86, 5095/3.8=60...(11) HB2 LYS 41 + HA PRO 49 OK 81 87 100 93 4.4-4.9 5668/5686=36...(10) HG13 ILE 51 + HA PRO 49 OK 78 87 90 100 4.7-7.5 ~5744=60, ~5762=52...(19) HB ILE 51 - HA PRO 49 far 0 99 0 - 6.2-6.7 HG2 LYS 44 - HA PRO 49 far 0 81 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 7191 from cnoeabs.peaks (1.45, 2.22, 32.31 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 31 + HB2 PRO 49 OK 97 97 100 100 2.4-3.3 5093/1.8=86, 5095/2.3=72...(18) HG13 ILE 51 + HB2 PRO 49 OK 74 83 90 100 4.4-6.5 ~5744=57, 1.8/5621=52...(27) HB2 LYS 41 - HB2 PRO 49 far 0 90 0 - 5.9-6.4 HB ILE 51 - HB2 PRO 49 far 0 100 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 7192 from cnoeabs.peaks (1.69, 2.22, 32.31 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.99: HB ILE 40 + HB2 PRO 49 OK 99 99 100 100 3.3-3.7 2.1/5622=94, ~5435=69...(14) HD3 LYS 35 - HB2 PRO 49 far 0 100 0 - 7.4-8.9 QB ALA 79 - HB2 PRO 49 far 0 83 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7193 from cnoeabs.peaks (3.25, 2.03, 16.76 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.55: HB2 ASN 43 + QE MET 50 OK 55 78 70 100 4.5-7.2 3.0/5690=83, 5529=56...(10) Violated in 19 structures by 0.81 A. Peak 7194 from cnoeabs.peaks (3.75, 1.03, 21.69 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.88: HA2 GLY 60 + QG2 THR 55 OK 88 89 100 99 3.1-3.8 5937=81, 1.8/7195=68...(5) HA2 GLY 64 - QG2 THR 55 far 0 100 0 - 7.0-7.9 HA2 GLY 22 - QG2 THR 55 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 7195 from cnoeabs.peaks (4.18, 1.03, 21.69 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 60 + QG2 THR 55 OK 100 100 100 100 3.9-4.5 5583=95, 1.8/7194=85...(5) HA VAL 25 - QG2 THR 55 far 0 60 0 - 8.6-9.5 Violated in 4 structures by 0.01 A. Peak 7196 from cnoeabs.peaks (1.03, 4.35, 55.60 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.98: QG2 THR 55 + HA LYS 61 OK 94 100 100 94 3.1-3.8 5862=46, 5945/2.9=43...(13) QG2 THR 55 + HA LEU 62 OK 62 62 100 99 1.9-2.3 5870/2873=66...(12) Violated in 0 structures by 0.00 A. Peak 7197 from cnoeabs.peaks (2.67, 2.30, 29.26 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 12 + HB3 PRO 73 OK 100 100 100 100 3.1-5.7 1.8/5132=91, 4502/2.3=83...(4) Violated in 1 structures by 0.03 A. Peak 7198 from cnoeabs.peaks (2.63, 2.30, 29.26 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASP 12 + HB3 PRO 73 OK 97 97 100 100 2.5-4.5 5132=94, 5131/1.8=82...(4) Violated in 0 structures by 0.00 A. Peak 7199 from cnoeabs.peaks (6.93, 1.36, 29.44 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 83 + HG12 ILE 37 OK 95 95 100 100 2.1-2.4 7201/2.1=91, 7200/1.8=83...(20) QE PHE 88 - HG12 ILE 37 far 0 93 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 7200 from cnoeabs.peaks (6.93, 1.18, 29.44 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 83 + HG13 ILE 37 OK 95 95 100 100 2.8-3.4 7201/2.1=88, 7199/1.8=76...(20) QE PHE 88 - HG13 ILE 37 far 0 93 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7201 from cnoeabs.peaks (6.93, 0.35, 11.68 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.89: HZ PHE 83 + QD1 ILE 37 OK 89 89 100 100 3.6-4.0 7200/2.1=56, 2.2/5307=55...(23) QE PHE 88 - QD1 ILE 37 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7202 from cnoeabs.peaks (6.93, 1.85, 40.08 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.94: HZ PHE 83 + HB ILE 37 OK 94 95 100 100 2.0-4.1 4836/2.1=74, 4808=73...(21) QE PHE 88 - HB ILE 37 far 0 93 0 - 9.3-10.9 HZ PHE 83 - HB ILE 16 far 0 55 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7203 from cnoeabs.peaks (6.92, 0.85, 19.06 ppm; 4.02 A): 0 out of 2 assignments used, quality = 0.00: HZ PHE 34 - QG2 ILE 16 far 0 30 0 - 6.2-7.1 HZ PHE 34 - QG2 ILE 37 far 0 65 0 - 7.5-8.3 Violated in 20 structures by 2.42 A. Peak 7204 from cnoeabs.peaks (3.02, 4.35, 55.60 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-6.3 ~2834=43, 2782/3.0=43...(47) HE3 LYS 61 + HA LYS 61 OK 78 78 100 100 2.1-5.8 2834/2.9=43, 6.6=39...(39) HE2 LYS 61 - HA LEU 62 poor 15 61 25 - 4.7-9.6 HE3 LYS 61 - HA LEU 62 poor 11 43 25 - 4.8-9.0 Violated in 2 structures by 0.00 A. Peak 7207 from cnoeabs.peaks (4.28, 2.52, 38.34 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 73 + HB3 ASN 14 OK 99 99 100 100 3.5-6.1 2.3/4533=98, 3.0/4532=78...(12) HD2 PRO 73 - HB2 ASN 13 far 0 96 0 - 7.5-9.7 Violated in 2 structures by 0.02 A. Peak 7208 from cnoeabs.peaks (1.99, 1.53, 33.95 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.97: HB2 GLU 65 + HB3 LYS 63 OK 97 97 100 100 2.9-5.4 7114=94, 7101/1.8=88...(9) HG2 GLN 19 - HB3 LYS 63 far 5 96 5 - 5.6-9.7 HB2 GLU 23 - HB3 LYS 63 far 0 87 0 - 7.7-8.8 HB VAL 25 - HB3 LYS 63 far 0 99 0 - 9.2-10.4 Violated in 8 structures by 0.15 A. Peak 7209 from cnoeabs.peaks (2.83, 1.59, 28.85 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.95: HB2 TYR 54 + HD2 LYS 63 OK 95 100 95 100 2.3-6.9 1.8/7210=77, 7217/1.8=68...(18) Violated in 3 structures by 0.20 A. Peak 7210 from cnoeabs.peaks (3.15, 1.59, 28.85 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.92: HB3 TYR 54 + HD2 LYS 63 OK 92 97 95 100 3.9-7.1 1.8/7209=81, 7215/1.8=79...(17) Violated in 7 structures by 0.28 A. Peak 7211 from cnoeabs.peaks (7.15, 3.79, 58.58 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 97 + HA LYS 77 OK 99 100 100 99 2.8-5.1 4797=44, 3.8/6403=38...(22) QE PHE 97 + HA LYS 77 OK 93 93 100 99 2.0-3.0 2.2/6403=52, 6974=35...(23) Violated in 0 structures by 0.00 A. Peak 7212 from cnoeabs.peaks (7.77, 1.88, 31.71 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: H ASN 91 + HB2 GLU 87 OK 99 99 100 100 4.1-4.4 6750/1.8=99, 6764/3.0=94...(13) H ASN 91 + HB2 PRO 92 OK 37 68 55 100 6.9-7.1 6761/3.0=89, ~6758=66...(14) Violated in 0 structures by 0.00 A. Peak 7213 from cnoeabs.peaks (7.77, 1.56, 31.71 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: H ASN 91 + HB3 GLU 87 OK 99 99 100 100 2.4-2.8 6750=95, 6748/1.8=91...(15) Violated in 0 structures by 0.00 A. Peak 7214 from cnoeabs.peaks (4.64, 1.68, 28.85 ppm; 4.89 A): 1 out of 9 assignments used, quality = 0.91: HA ASP 56 + HD3 LYS 63 OK 91 92 100 99 2.0-4.4 7103/1.8=88, 3.0/6681=38...(10) HA ASP 56 - HD2 LYS 61 far 0 91 0 - 6.9-10.3 HA ASP 56 - HD3 LYS 61 far 0 91 0 - 7.5-10.3 HA ASN 13 - HD2 LYS 77 far 0 38 0 - 7.6-12.0 HA PHE 83 - HD3 LYS 94 far 0 64 0 - 7.8-9.7 HA PRO 92 - HD3 LYS 94 far 0 73 0 - 7.8-9.6 HA PHE 83 - HD2 LYS 94 far 0 64 0 - 7.8-9.9 HA PRO 92 - HD2 LYS 94 far 0 73 0 - 8.4-10.7 HA PHE 83 - HD2 LYS 77 far 0 33 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 7215 from cnoeabs.peaks (3.16, 1.68, 28.85 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.90: HB3 TYR 54 + HD3 LYS 63 OK 90 100 90 100 4.0-6.8 5837=85, 5838/1.8=82...(16) HB3 TYR 54 - HG12 ILE 27 far 0 63 0 - 9.8-12.0 Violated in 18 structures by 0.84 A. Peak 7216 from cnoeabs.peaks (7.17, 1.59, 28.85 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 54 + HD2 LYS 63 OK 90 100 90 100 3.0-7.2 4867/1.8=87, 2.5/7209=79...(17) H GLU 65 + HD2 LYS 63 OK 63 71 100 89 4.8-6.0 5974/2912=29...(8) Violated in 3 structures by 0.06 A. Peak 7217 from cnoeabs.peaks (2.83, 1.68, 28.85 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.95: HB2 TYR 54 + HD3 LYS 63 OK 95 100 95 100 2.6-7.0 1.8/7215=91, 7209/1.8=89...(16) HB2 PHE 17 - HD2 LYS 94 far 0 85 0 - 6.6-10.2 HB2 ASP 72 - HD2 LYS 77 far 0 47 0 - 6.9-11.4 HB2 PHE 17 - HD3 LYS 94 far 0 85 0 - 7.9-11.4 HB2 TYR 54 - HD2 LYS 61 far 0 99 0 - 9.6-13.0 Violated in 3 structures by 0.13 A. Peak 4529 from aronoe.peaks (5.41, 7.11, 131.48 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 17 + QD PHE 17 OK 100 100 100 100 1.9-2.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 4530 from aronoe.peaks (2.82, 7.11, 131.48 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 17 + QD PHE 17 OK 100 100 100 100 2.3-2.6 2.4=100 HB2 TYR 54 - QD PHE 17 far 0 99 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 4531 from aronoe.peaks (2.71, 7.11, 131.48 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 17 + QD PHE 17 OK 100 100 100 100 2.3-2.8 2.4=100 HB3 ASN 13 - QD PHE 17 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 4532 from aronoe.peaks (7.11, 7.11, 131.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + QD PHE 17 OK 100 100 - 100 Peak 4533 from aronoe.peaks (7.01, 7.11, 131.48 ppm; 2.80 A): 2 out of 5 assignments used, quality = 1.00: * QE PHE 17 + QD PHE 17 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 17 + QD PHE 17 OK 61 80 100 76 3.8-3.8 4538=53, 1338/2.4=11...(10) HE22 GLN 19 - QD PHE 17 poor 20 100 20 - 3.0-8.2 HD21 ASN 52 - QD PHE 17 far 0 65 0 - 6.5-9.9 HD21 ASN 13 - QD PHE 17 far 0 99 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4535 from aronoe.peaks (7.11, 7.01, 131.29 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 17 + QE PHE 17 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4536 from aronoe.peaks (7.01, 7.01, 131.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 17 + QE PHE 17 OK 100 100 - 100 Peak 4537 from aronoe.peaks (7.03, 7.01, 131.29 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: QE PHE 17 + QE PHE 17 OK 93 93 - 100 Reference assignment not found: HZ PHE 17 - QE PHE 17 Peak 4538 from aronoe.peaks (7.11, 7.03, 129.38 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.88: * QD PHE 17 + HZ PHE 17 OK 88 99 100 89 3.8-3.8 3.8=68, 4744/4790=17...(10) Violated in 20 structures by 0.45 A. Peak 4539 from aronoe.peaks (7.01, 7.03, 129.38 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HZ PHE 17 + HZ PHE 17 OK 78 78 - 100 Reference assignment not found: QE PHE 17 - HZ PHE 17 Peak 4540 from aronoe.peaks (7.03, 7.03, 129.38 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HZ PHE 17 + HZ PHE 17 OK 98 98 - 100 Peak 4541 from aronoe.peaks (4.20, 5.85, 132.41 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-3.1 1695=96, 3.0/715=42...(13) HA ILE 37 - QD TYR 33 far 0 71 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4542 from aronoe.peaks (3.09, 5.85, 132.41 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 TRP 82 - QD TYR 33 far 0 100 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 4543 from aronoe.peaks (2.82, 5.85, 132.41 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 33 + QD TYR 33 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4544 from aronoe.peaks (5.85, 5.85, 132.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + QD TYR 33 OK 100 100 - 100 Peak 4545 from aronoe.peaks (6.22, 5.85, 132.41 ppm; 2.71 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 33 + QD TYR 33 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 88 + QD TYR 33 OK 95 100 100 95 2.2-3.7 6701=27, 4860/2.5=21...(27) Violated in 0 structures by 0.00 A. Peak 4546 from aronoe.peaks (5.85, 6.22, 119.06 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 33 + QE TYR 33 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4547 from aronoe.peaks (6.21, 6.22, 119.06 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QE TYR 33 + QE TYR 33 OK 93 93 - 100 Peak 4548 from aronoe.peaks (4.33, 7.43, 131.91 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 34 + QD PHE 34 OK 100 100 100 100 2.0-3.1 1743=100, 3.0/723=54...(19) HA ASP 81 - QD PHE 34 far 0 85 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 4549 from aronoe.peaks (3.41, 7.43, 131.91 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 34 + QD PHE 34 OK 100 100 100 100 2.3-2.7 2.4=100 HA ILE 80 - QD PHE 34 far 0 100 0 - 5.1-7.5 HB2 PHE 83 - QD PHE 34 far 0 93 0 - 5.3-6.0 HB2 PHE 70 - QD PHE 34 far 0 81 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 4550 from aronoe.peaks (2.77, 7.43, 131.91 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 34 + QD PHE 34 OK 99 99 100 100 2.4-2.8 2.4=100 HB3 PHE 70 - QD PHE 34 far 0 93 0 - 6.5-7.4 HB2 ASP 32 - QD PHE 34 far 0 97 0 - 6.8-7.6 HB3 ASP 84 - QD PHE 34 far 0 97 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 4551 from aronoe.peaks (7.43, 7.43, 131.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 34 + QD PHE 34 OK 100 100 - 100 Peak 4552 from aronoe.peaks (6.88, 7.43, 131.91 ppm; 2.77 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 34 + QD PHE 34 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 34 + QD PHE 34 OK 79 97 100 82 3.8-3.8 3.8=39, 5068/4682=14...(18) Violated in 0 structures by 0.00 A. Peak 4553 from aronoe.peaks (6.89, 7.43, 131.91 ppm; 2.77 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 34 + QD PHE 34 OK 97 97 100 100 2.2-2.2 2.2=100 * HZ PHE 34 + QD PHE 34 OK 81 100 100 81 3.8-3.8 3.8=39, 4830/4692=14...(18) Violated in 0 structures by 0.00 A. Peak 4554 from aronoe.peaks (7.43, 6.88, 130.25 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 34 + QE PHE 34 OK 100 100 100 100 2.2-2.2 2.2=100 H ALA 76 - QE PHE 34 far 0 90 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 4555 from aronoe.peaks (6.88, 6.88, 130.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 34 + QE PHE 34 OK 100 100 - 100 Peak 4556 from aronoe.peaks (6.89, 6.88, 130.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: QE PHE 34 + QE PHE 34 OK 97 97 - 100 Reference assignment not found: HZ PHE 34 - QE PHE 34 Peak 4557 from aronoe.peaks (7.43, 6.89, 129.16 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 34 + HZ PHE 34 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4558 from aronoe.peaks (6.88, 6.89, 129.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HZ PHE 34 + HZ PHE 34 OK 97 97 - 100 Reference assignment not found: QE PHE 34 - HZ PHE 34 Peak 4559 from aronoe.peaks (6.89, 6.89, 129.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 34 + HZ PHE 34 OK 100 100 - 100 Peak 4560 from aronoe.peaks (4.77, 7.17, 132.12 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.96: * HA TYR 54 + QD TYR 54 OK 96 100 100 96 2.3-3.1 3.7=79, 2.9/845=47...(7) HA THR 55 - QD TYR 54 far 0 65 0 - 5.7-5.9 HA GLN 19 - QD TYR 54 far 0 94 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 4561 from aronoe.peaks (2.83, 7.17, 132.12 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 54 + QD TYR 54 OK 100 100 100 100 2.3-2.6 2.5=100 HB2 PHE 17 - QD TYR 54 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 4562 from aronoe.peaks (3.16, 7.17, 132.12 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 54 + QD TYR 54 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 4563 from aronoe.peaks (7.17, 7.17, 132.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 54 + QD TYR 54 OK 100 100 - 100 Peak 4564 from aronoe.peaks (6.85, 7.17, 132.12 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 54 + QD TYR 54 OK 100 100 100 100 2.2-2.2 2.2=100 H VAL 25 - QD TYR 54 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4565 from aronoe.peaks (7.17, 6.85, 118.20 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 54 + QE TYR 54 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 65 - QE TYR 54 far 0 68 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 4566 from aronoe.peaks (6.85, 6.85, 118.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 54 + QE TYR 54 OK 100 100 - 100 Peak 4567 from aronoe.peaks (4.82, 7.05, 131.42 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 70 + QD PHE 70 OK 100 100 100 100 2.9-3.2 3.7=100 HA ILE 51 - QD PHE 70 far 0 92 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 4568 from aronoe.peaks (3.44, 7.05, 131.42 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 70 + QD PHE 70 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 PHE 34 + QD PHE 70 OK 78 81 100 97 4.3-4.8 5447/5403=48...(19) HA ILE 80 - QD PHE 70 far 0 83 0 - 7.6-8.6 HB2 PHE 83 - QD PHE 70 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4569 from aronoe.peaks (2.78, 7.05, 131.42 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 70 + QD PHE 70 OK 100 100 100 100 2.4-2.7 2.5=100 HB3 PHE 34 + QD PHE 70 OK 24 99 25 98 5.2-5.8 5446/5403=50...(17) Violated in 0 structures by 0.00 A. Peak 4570 from aronoe.peaks (7.05, 7.05, 131.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + QD PHE 70 OK 100 100 - 100 Peak 4571 from aronoe.peaks (6.97, 7.05, 131.42 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * QE PHE 70 + QD PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 83 - QD PHE 70 far 0 93 0 - 5.5-7.0 HZ PHE 83 - QD PHE 70 far 0 78 0 - 6.4-8.6 HD21 ASN 52 - QD PHE 70 far 0 90 0 - 8.3-12.8 QE PHE 88 - QD PHE 70 far 0 81 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4572 from aronoe.peaks (6.82, 7.05, 131.42 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 70 + QD PHE 70 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4573 from aronoe.peaks (7.05, 6.97, 130.88 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: * QD PHE 70 + QE PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 91 - QE PHE 88 far 3 53 5 - 4.0-7.6 QD PHE 70 - QE PHE 83 far 0 81 0 - 5.5-7.0 HZ3 TRP 82 - QE PHE 83 far 0 72 0 - 7.6-7.9 HZ3 TRP 82 - QE PHE 70 far 0 94 0 - 9.6-11.0 QD PHE 70 - QE PHE 88 far 0 68 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4574 from aronoe.peaks (6.97, 6.97, 130.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QE PHE 70 + QE PHE 70 OK 100 100 - 100 QE PHE 83 + QE PHE 83 OK 70 70 - 100 QE PHE 88 + QE PHE 88 OK 48 48 - 100 Peak 4575 from aronoe.peaks (6.82, 6.97, 130.88 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: * HZ PHE 70 + QE PHE 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 70 + QE PHE 83 OK 72 80 100 90 2.3-4.7 4577=41, 4840/2.2=20...(18) H VAL 25 - QE PHE 88 far 0 46 0 - 4.8-6.2 HZ PHE 70 - QE PHE 88 far 0 68 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 4576 from aronoe.peaks (7.05, 6.82, 128.11 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.96: * QD PHE 70 + HZ PHE 70 OK 96 99 100 97 3.8-3.8 3.8=80, 4634/4779=32...(13) Violated in 20 structures by 0.28 A. Peak 4577 from aronoe.peaks (6.97, 6.82, 128.11 ppm; 2.90 A): 2 out of 5 assignments used, quality = 1.00: * QE PHE 70 + HZ PHE 70 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 83 + HZ PHE 70 OK 67 91 90 82 2.3-4.7 4575=29, 2.2/4840=16...(18) HZ PHE 83 - HZ PHE 70 far 8 76 10 - 4.1-6.9 QE PHE 88 - HZ PHE 70 far 0 78 0 - 7.8-9.9 HZ PHE 88 - HZ PHE 70 far 0 96 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 4578 from aronoe.peaks (6.82, 6.82, 128.11 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 70 + HZ PHE 70 OK 99 99 - 100 Peak 4579 from aronoe.peaks (4.36, 5.26, 126.58 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 82 + HD1 TRP 82 OK 100 100 100 100 3.6-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 4580 from aronoe.peaks (2.54, 5.26, 126.58 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.99: * HB2 TRP 82 + HD1 TRP 82 OK 99 100 100 99 3.8-3.9 3.9=70, 1.8/4581=63...(11) Violated in 20 structures by 0.41 A. Peak 4581 from aronoe.peaks (3.09, 5.26, 126.58 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 82 + HD1 TRP 82 OK 100 100 100 100 2.7-2.8 3.9=90, 1.8/4580=82...(12) HB2 TYR 33 - HD1 TRP 82 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 4582 from aronoe.peaks (5.26, 5.26, 126.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 82 + HD1 TRP 82 OK 100 100 - 100 Peak 4584 from aronoe.peaks (9.78, 5.26, 126.58 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 82 + HD1 TRP 82 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4589 from aronoe.peaks (7.39, 7.39, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HE3 TRP 82 OK 100 100 - 100 Peak 4591 from aronoe.peaks (7.04, 7.39, 120.51 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 82 + HE3 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 70 - HE3 TRP 82 far 0 93 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4595 from aronoe.peaks (7.39, 7.04, 121.57 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4597 from aronoe.peaks (7.04, 7.04, 121.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HZ3 TRP 82 OK 100 100 - 100 Peak 4598 from aronoe.peaks (7.34, 7.04, 121.57 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 4.3-4.3 4603=100, ~596=27 H GLY 38 - HZ3 TRP 82 far 0 100 0 - 9.1-10.0 Violated in 20 structures by 0.41 A. Peak 4599 from aronoe.peaks (7.14, 7.04, 121.57 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HZ3 TRP 82 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4602 from aronoe.peaks (9.78, 7.34, 114.08 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4603 from aronoe.peaks (7.04, 7.34, 114.08 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 4.3-4.3 4598=99, ~596=27 Violated in 20 structures by 0.42 A. Peak 4604 from aronoe.peaks (7.34, 7.34, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 82 + HZ2 TRP 82 OK 100 100 - 100 Peak 4605 from aronoe.peaks (7.14, 7.34, 114.08 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HZ2 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4609 from aronoe.peaks (7.04, 7.14, 124.25 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 82 + HH2 TRP 82 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4610 from aronoe.peaks (7.34, 7.14, 124.25 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 82 + HH2 TRP 82 OK 100 100 100 100 2.5-2.5 2.5=100 H GLY 38 - HH2 TRP 82 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 4611 from aronoe.peaks (7.14, 7.14, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 82 + HH2 TRP 82 OK 100 100 - 100 Peak 4612 from aronoe.peaks (4.66, 7.56, 131.98 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 83 + QD PHE 83 OK 100 100 100 100 2.0-2.7 3493=86, 6662/6673=31...(17) HA PRO 92 - QD PHE 83 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 4613 from aronoe.peaks (3.43, 7.56, 131.98 ppm; 3.57 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PHE 83 + QD PHE 83 OK 100 100 100 100 2.5-2.8 2.4=100 HA ILE 80 + QD PHE 83 OK 87 95 100 92 3.8-4.7 4491/2.4=51, 3352=33...(16) HB2 PHE 34 + QD PHE 83 OK 70 93 80 94 4.5-5.3 2.4/4813=49, 4.4/4678=22...(21) HB2 PHE 70 - QD PHE 83 far 0 99 0 - 9.3-10.2 HB2 SER 89 - QD PHE 83 far 0 83 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4614 from aronoe.peaks (3.48, 7.56, 131.98 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + QD PHE 83 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4615 from aronoe.peaks (7.56, 7.56, 131.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 83 + QD PHE 83 OK 100 100 - 100 Peak 4616 from aronoe.peaks (6.99, 7.56, 131.98 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 83 + QD PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 70 - QD PHE 83 far 13 89 15 - 4.7-5.9 HZ PHE 88 - QD PHE 83 far 0 100 0 - 8.3-10.1 HE22 GLN 19 - QD PHE 83 far 0 73 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4617 from aronoe.peaks (6.95, 7.56, 131.98 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HZ PHE 83 + QD PHE 83 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 70 + QD PHE 83 OK 41 83 60 83 4.7-5.9 ~7039=23, ~4577=21...(18) QE PHE 88 - QD PHE 83 far 0 100 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 4618 from aronoe.peaks (7.56, 6.99, 131.09 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * QD PHE 83 + QE PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 83 + QE PHE 70 OK 29 74 45 86 4.7-5.9 ~7039=18, ~4577=17...(19) H ILE 80 - QE PHE 70 far 3 64 5 - 4.9-6.2 H ILE 80 - QE PHE 83 far 0 93 0 - 5.2-6.3 H TYR 33 - QE PHE 83 far 0 63 0 - 6.5-7.1 H TYR 33 - QE PHE 70 far 0 39 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 4619 from aronoe.peaks (6.99, 6.99, 131.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 83 + QE PHE 83 OK 100 100 - 100 QE PHE 70 + QE PHE 70 OK 59 59 - 100 Peak 4620 from aronoe.peaks (6.95, 6.99, 131.09 ppm; 2.54 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 83 + QE PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 70 - QE PHE 83 poor 15 83 50 37 3.6-4.9 2.2/7039=17, 4617/2.2=8...(8) HZ PHE 83 - QE PHE 70 far 0 74 0 - 4.2-6.5 QE PHE 88 - QE PHE 83 far 0 100 0 - 6.4-8.3 QE PHE 88 - QE PHE 70 far 0 74 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4621 from aronoe.peaks (7.56, 6.95, 129.71 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 83 + HZ PHE 83 OK 100 100 100 100 3.8-3.8 3.8=100 H TYR 33 - HZ PHE 83 far 0 63 0 - 7.2-8.0 H ILE 80 - HZ PHE 83 far 0 93 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4622 from aronoe.peaks (6.99, 6.95, 129.71 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 83 + HZ PHE 83 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 70 - HZ PHE 83 far 0 89 0 - 4.2-6.5 HZ PHE 88 - HZ PHE 83 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4623 from aronoe.peaks (6.95, 6.95, 129.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 83 + HZ PHE 83 OK 100 100 - 100 Peak 4624 from aronoe.peaks (4.48, 6.22, 131.90 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 88 + QD PHE 88 OK 100 100 100 100 2.1-3.1 3.7=100 HA LYS 86 - QD PHE 88 far 0 82 0 - 8.1-8.8 HA ASP 84 - QD PHE 88 far 0 72 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4625 from aronoe.peaks (2.18, 6.22, 131.90 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 88 + QD PHE 88 OK 100 100 100 100 2.3-2.7 2.5=100 HB VAL 30 - QD PHE 88 far 0 91 0 - 6.4-7.4 HG3 GLU 87 - QD PHE 88 far 0 82 0 - 6.4-8.4 HB3 PRO 92 - QD PHE 88 far 0 98 0 - 8.5-9.6 HG2 GLU 65 - QD PHE 88 far 0 91 0 - 8.6-10.8 HG3 PRO 92 - QD PHE 88 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4626 from aronoe.peaks (2.87, 6.22, 131.90 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 88 + QD PHE 88 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 4627 from aronoe.peaks (6.22, 6.22, 131.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 88 + QD PHE 88 OK 99 99 - 100 Peak 4628 from aronoe.peaks (6.95, 6.22, 131.90 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 88 + QD PHE 88 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 83 - QD PHE 88 far 0 100 0 - 7.1-8.5 QE PHE 70 - QD PHE 88 far 0 79 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4629 from aronoe.peaks (6.98, 6.22, 131.90 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.87: * HZ PHE 88 + QD PHE 88 OK 87 100 100 87 3.8-3.8 3.8=58, 4853/4749=25...(17) QE PHE 83 - QD PHE 88 far 0 99 0 - 6.1-7.3 HD21 ASN 24 - QD PHE 88 far 0 91 0 - 7.2-11.8 HE22 GLN 19 - QD PHE 88 far 0 59 0 - 8.0-11.1 QE PHE 70 - QD PHE 88 far 0 95 0 - 8.8-9.6 Violated in 20 structures by 0.64 A. Peak 4630 from aronoe.peaks (6.22, 6.95, 130.77 ppm; 2.89 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 88 + QE PHE 88 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 33 + QE PHE 88 OK 23 100 25 93 3.8-5.8 2.2/4811=25, 4.4/4744=20...(23) QE TYR 33 - QE PHE 70 far 0 68 0 - 6.9-7.9 QD PHE 88 - QE PHE 70 far 0 67 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4631 from aronoe.peaks (6.95, 6.95, 130.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 88 + QE PHE 88 OK 100 100 - 100 QE PHE 70 + QE PHE 70 OK 48 48 - 100 Peak 4632 from aronoe.peaks (6.98, 6.95, 130.77 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HZ PHE 88 + QE PHE 88 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 83 - QE PHE 70 poor 10 67 45 32 3.6-4.9 4577/2.2=15, 2.2/4617=7...(7) HD21 ASN 24 - QE PHE 88 far 0 92 0 - 6.4-10.3 QE PHE 83 - QE PHE 88 far 0 100 0 - 6.4-8.3 QE PHE 70 - QE PHE 88 far 0 95 0 - 8.0-9.6 HD21 ASN 52 - QE PHE 70 far 0 66 0 - 8.5-12.9 HE22 GLN 19 - QE PHE 88 far 0 60 0 - 8.6-11.8 HZ PHE 88 - QE PHE 70 far 0 68 0 - 9.5-11.2 HE22 GLN 19 - QE PHE 70 far 0 34 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4633 from aronoe.peaks (6.22, 6.98, 128.63 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 88 + HZ PHE 88 OK 100 100 100 100 3.8-3.8 3.8=100 QE TYR 33 - HZ PHE 88 far 0 100 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 4634 from aronoe.peaks (6.95, 6.98, 128.63 ppm; 2.51 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 88 + HZ PHE 88 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 70 - HZ PHE 88 far 0 81 0 - 9.5-11.2 HZ PHE 83 - HZ PHE 88 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4635 from aronoe.peaks (6.98, 6.98, 128.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 88 + HZ PHE 88 OK 100 100 - 100 Peak 4636 from aronoe.peaks (4.77, 7.33, 131.48 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 97 + QD PHE 97 OK 100 100 100 100 2.0-2.6 3.7=98, 2.9/1056=59...(12) Violated in 0 structures by 0.00 A. Peak 4637 from aronoe.peaks (3.19, 7.33, 131.48 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 97 + QD PHE 97 OK 100 100 100 100 2.5-2.7 2.4=100 HB2 ASP 84 - QD PHE 97 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 4638 from aronoe.peaks (2.88, 7.33, 131.48 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 97 + QD PHE 97 OK 100 100 100 100 2.3-2.3 2.4=100 Violated in 0 structures by 0.00 A. Peak 4639 from aronoe.peaks (7.33, 7.33, 131.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 97 + QD PHE 97 OK 99 99 - 100 Peak 4640 from aronoe.peaks (7.17, 7.33, 131.48 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 97 + QD PHE 97 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 97 + QD PHE 97 OK 63 87 100 72 3.8-3.8 3.8=48, 4757/6404=11...(10) Violated in 0 structures by 0.00 A. Peak 4641 from aronoe.peaks (7.15, 7.33, 131.48 ppm; 2.98 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 97 + QD PHE 97 OK 91 91 100 100 2.2-2.2 2.2=100 * HZ PHE 97 + QD PHE 97 OK 73 100 100 73 3.8-3.8 3.8=48, 4757/6404=13...(10) Violated in 0 structures by 0.00 A. Peak 4642 from aronoe.peaks (7.33, 7.17, 129.18 ppm; 2.80 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 97 + QE PHE 97 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 97 + HZ PHE 97 OK 40 64 100 62 3.8-3.8 3.8=40, 6537/4768=9...(8) Violated in 0 structures by 0.00 A. Peak 4643 from aronoe.peaks (7.17, 7.17, 129.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 97 + QE PHE 97 OK 100 100 - 100 HZ PHE 97 + HZ PHE 97 OK 51 51 - 100 Peak 4644 from aronoe.peaks (7.15, 7.17, 129.18 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: QE PHE 97 + QE PHE 97 OK 92 92 - 100 HZ PHE 97 + HZ PHE 97 OK 65 65 - 100 Reference assignment not found: HZ PHE 97 - QE PHE 97 Peak 4645 from aronoe.peaks (7.33, 7.15, 129.48 ppm; 2.75 A): 2 out of 2 assignments used, quality = 0.88: QD PHE 97 + QE PHE 97 OK 69 69 100 100 2.2-2.2 2.2=100 * QD PHE 97 + HZ PHE 97 OK 63 100 100 63 3.8-3.8 3.8=38, 6404/4757=10...(9) Violated in 0 structures by 0.00 A. Peak 4646 from aronoe.peaks (7.17, 7.15, 129.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HZ PHE 97 + HZ PHE 97 OK 89 89 - 100 QE PHE 97 + QE PHE 97 OK 69 69 - 100 Reference assignment not found: QE PHE 97 - HZ PHE 97 Peak 4647 from aronoe.peaks (7.15, 7.15, 129.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 97 + HZ PHE 97 OK 100 100 - 100 QE PHE 97 + QE PHE 97 OK 58 58 - 100 Peak 4648 from aronoe.peaks (8.92, 7.11, 131.48 ppm; 4.23 A): 3 out of 3 assignments used, quality = 1.00: H SER 96 + QD PHE 17 OK 95 100 100 95 3.9-5.6 6938/2.4=65, 6937/2.4=55...(5) H VAL 18 + QD PHE 17 OK 94 94 100 100 2.2-3.0 39=93, 33/1331=71...(13) H ALA 66 + QD PHE 17 OK 90 100 100 90 3.1-4.0 6051/1331=50...(11) Violated in 0 structures by 0.00 A. Peak 4649 from aronoe.peaks (5.40, 7.01, 131.29 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 17 + QE PHE 17 OK 97 97 100 100 4.2-4.8 1330=97, 1331/2.2=93...(12) Violated in 0 structures by 0.00 A. Peak 4650 from aronoe.peaks (2.81, 7.01, 131.29 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: HB2 PHE 17 + QE PHE 17 OK 99 99 100 100 4.4-4.5 4.4=93, 3.0/1330=60...(14) HB2 TYR 54 + QE PHE 17 OK 50 96 100 52 3.7-5.3 5842/4786=35...(3) Violated in 0 structures by 0.00 A. Peak 4651 from aronoe.peaks (2.73, 7.01, 131.29 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.83: HB3 PHE 17 + QE PHE 17 OK 83 83 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 4652 from aronoe.peaks (1.43, 7.11, 131.48 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.70: QG2 THR 67 + QD PHE 17 OK 70 71 100 100 1.9-2.6 6066=65, 4653/2.2=49...(14) HG3 LYS 94 - QD PHE 17 lone 2 93 25 8 4.6-9.6 ~7064=3, ~4786=2, 4683/2.2=2 HG12 ILE 80 - QD PHE 17 far 0 71 0 - 8.1-9.5 HG13 ILE 51 - QD PHE 17 far 0 99 0 - 8.2-10.9 HG3 LYS 63 - QD PHE 17 far 0 99 0 - 8.8-10.9 HG2 LYS 63 - QD PHE 17 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4653 from aronoe.peaks (1.44, 7.01, 131.29 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.92: QG2 THR 67 + QE PHE 17 OK 92 92 100 100 2.8-4.4 6066/2.2=87...(15) HG3 LYS 94 - QE PHE 17 lone 3 100 30 10 4.4-9.5 2.9/7064=6, 4678/2.2=3 HG3 LYS 63 - QE PHE 17 far 0 100 0 - 6.9-8.8 HG2 LYS 63 - QE PHE 17 far 0 100 0 - 7.5-8.4 HG13 ILE 51 - QE PHE 17 far 0 100 0 - 9.4-12.2 HB ILE 51 - QE PHE 17 far 0 83 0 - 9.5-11.5 HG12 ILE 80 - QE PHE 17 far 0 92 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4654 from aronoe.peaks (0.84, 5.85, 132.41 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 30 + QD TYR 33 OK 99 100 100 100 3.6-5.5 5070/4657=53...(22) QG2 VAL 30 + QD TYR 33 OK 53 97 55 99 4.6-6.4 3.2/4670=48...(20) QG2 VAL 25 - QD TYR 33 far 8 85 10 - 5.3-6.9 QG2 ILE 37 - QD TYR 33 far 0 96 0 - 6.5-7.7 QG2 ILE 40 - QD TYR 33 far 0 81 0 - 8.0-8.8 QG2 ILE 16 - QD TYR 33 far 0 99 0 - 8.6-9.4 QG2 ILE 80 - QD TYR 33 far 0 99 0 - 8.7-9.5 Violated in 9 structures by 0.22 A. Peak 4656 from aronoe.peaks (6.87, 5.85, 132.41 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QD TYR 33 OK 100 100 100 100 1.9-3.2 4815=63, 2.2/4657=61...(22) HZ PHE 34 + QD TYR 33 OK 89 90 100 98 3.9-5.0 2.2/4815=53, 3.8/4657=42...(17) Violated in 0 structures by 0.00 A. Peak 4657 from aronoe.peaks (7.41, 5.85, 132.41 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 34 + QD TYR 33 OK 93 93 100 100 1.9-2.8 4820=87, 4794/2.5=68...(24) Violated in 0 structures by 0.00 A. Peak 4659 from aronoe.peaks (6.96, 5.85, 132.41 ppm; 3.81 A): 4 out of 5 assignments used, quality = 1.00: QE PHE 88 + QD TYR 33 OK 98 98 100 100 2.0-4.3 2.2/6701=60, 5142/2.5=59...(17) HZ PHE 83 + QD TYR 33 OK 79 97 85 95 3.8-5.4 4841/2.2=69, ~4817=41...(10) QE PHE 83 + QD TYR 33 OK 67 68 100 98 3.0-4.7 4817/2.2=42, ~4841=41...(14) HZ PHE 88 + QD TYR 33 OK 47 78 60 99 4.2-6.1 3.8/6701=43, 2.2/4811=41...(20) QE PHE 70 - QD TYR 33 far 0 97 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 4660 from aronoe.peaks (7.53, 5.85, 132.41 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: H TYR 33 + QD TYR 33 OK 100 100 100 100 4.1-4.2 715=91, 711/2.5=79...(15) QD PHE 83 + QD TYR 33 OK 68 68 100 99 3.5-4.9 4664/2.2=72, ~4817=42...(16) H GLN 36 - QD TYR 33 poor 14 68 35 57 5.1-5.8 1688/4541=22...(6) Violated in 9 structures by 0.02 A. Peak 4661 from aronoe.peaks (6.88, 6.22, 119.06 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QE TYR 33 OK 100 100 100 100 2.8-4.0 4815/2.2=55...(25) HZ PHE 34 + QE TYR 33 OK 71 96 75 99 2.8-6.1 4829/4673=51, ~4815=35...(20) Violated in 4 structures by 0.01 A. Peak 4662 from aronoe.peaks (6.95, 6.22, 119.06 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HZ PHE 83 + QE TYR 33 OK 99 100 100 100 3.9-5.3 4841=99, 2.2/4817=62...(11) QE PHE 88 + QE TYR 33 OK 85 100 85 100 3.8-5.8 4811/2.2=54, 3711=42...(25) HZ PHE 88 - QE TYR 33 far 0 65 0 - 6.1-7.7 QE PHE 70 - QE TYR 33 far 0 92 0 - 6.9-7.9 Violated in 12 structures by 0.20 A. Peak 4663 from aronoe.peaks (7.40, 6.22, 119.06 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.73: QD PHE 34 + QE TYR 33 OK 73 73 100 100 3.9-4.5 4657/2.2=89, ~4815=63...(20) HE3 TRP 82 - QE TYR 33 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4664 from aronoe.peaks (7.54, 6.22, 119.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.79: QD PHE 83 + QE TYR 33 OK 79 80 100 99 2.9-3.7 2.2/4817=56, 3.8/4841=45...(15) H TYR 33 - QE TYR 33 far 0 99 0 - 6.1-6.2 Violated in 1 structures by 0.00 A. Peak 4665 from aronoe.peaks (7.98, 5.85, 132.41 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: H PHE 34 + QD TYR 33 OK 100 100 100 100 3.1-4.1 123=100, 119/2.5=87...(17) H VAL 30 - QD TYR 33 far 0 97 0 - 6.1-7.4 H LYS 86 - QD TYR 33 far 0 60 0 - 7.3-8.5 H GLY 22 - QD TYR 33 far 0 92 0 - 8.8-10.5 Violated in 5 structures by 0.02 A. Peak 4666 from aronoe.peaks (4.47, 6.22, 119.06 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.84: HA PHE 88 + QE TYR 33 OK 84 96 100 87 2.6-4.4 3.0/4672=42, 3679=40...(8) HA LYS 86 - QE TYR 33 far 0 98 0 - 5.7-6.9 HA ASP 84 - QE TYR 33 far 0 94 0 - 6.3-8.0 Violated in 3 structures by 0.06 A. Peak 4667 from aronoe.peaks (3.45, 6.22, 119.06 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.86: HB2 PHE 83 + QE TYR 33 OK 67 68 100 99 2.3-3.9 2.4/4664=79, 4.4/4817=42...(12) HB3 PHE 83 + QE TYR 33 OK 59 60 100 99 3.4-4.4 2.4/4664=79, 4.4/4817=42...(11) HB2 SER 89 - QE TYR 33 far 0 99 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 4668 from aronoe.peaks (3.09, 6.22, 119.06 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: HB2 TYR 33 + QE TYR 33 OK 100 100 100 100 4.4-4.5 4.4=100 HB3 TRP 82 + QE TYR 33 OK 44 100 55 81 5.7-6.7 6563/4841=71, 6561/4664=32 Violated in 0 structures by 0.00 A. Peak 4669 from aronoe.peaks (2.81, 6.22, 119.06 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HB3 TYR 33 + QE TYR 33 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 4670 from aronoe.peaks (3.72, 5.85, 132.41 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.65: HA VAL 30 + QD TYR 33 OK 65 65 100 100 3.5-5.4 4428/2.5=52, 5056=51...(20) HA LEU 21 - QD TYR 33 poor 15 60 25 - 5.7-7.6 HA2 GLY 20 - QD TYR 33 far 0 89 0 - 8.7-11.2 Violated in 7 structures by 0.11 A. Peak 4671 from aronoe.peaks (4.32, 5.85, 132.41 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.92: HA PHE 34 + QD TYR 33 OK 92 92 100 100 3.1-4.4 5184=82, 3.0/123=71...(16) HA ASP 32 - QD TYR 33 far 0 92 0 - 6.6-6.7 Violated in 7 structures by 0.03 A. Peak 4672 from aronoe.peaks (2.17, 6.22, 119.06 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.93: HB2 PHE 88 + QE TYR 33 OK 93 98 95 100 4.1-6.2 3.0/4666=77...(13) HG3 GLU 87 - QE TYR 33 poor 6 60 40 24 3.9-7.8 3674/4666=13, 4363/1013=11 HB VAL 30 - QE TYR 33 far 0 73 0 - 8.1-9.6 HB3 PRO 92 - QE TYR 33 far 0 100 0 - 9.1-10.2 HB3 LYS 35 - QE TYR 33 far 0 98 0 - 9.5-10.1 Violated in 14 structures by 0.38 A. Peak 4673 from aronoe.peaks (0.77, 6.22, 119.06 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.90: QD1 ILE 93 + QE TYR 33 OK 90 92 100 98 2.0-3.5 6813=44, 4855/2.2=42...(18) QD1 ILE 40 - QE TYR 33 far 0 73 0 - 7.1-7.9 QG1 VAL 25 - QE TYR 33 far 0 85 0 - 8.2-10.0 Violated in 7 structures by 0.04 A. Peak 4675 from aronoe.peaks (6.96, 7.43, 131.91 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: QE PHE 70 + QD PHE 34 OK 99 99 100 100 2.0-3.4 2.2/4856=70, ~4846=39...(32) HZ PHE 83 + QD PHE 34 OK 78 93 90 93 4.1-5.3 4804/1743=36...(18) QE PHE 83 + QD PHE 34 OK 77 78 100 98 2.0-3.3 2.2/4813=49, ~4678=25...(27) QE PHE 88 + QD PHE 34 OK 75 94 85 94 3.2-6.4 4743/4680=34...(17) HZ PHE 88 - QD PHE 34 far 13 87 15 - 4.8-7.5 HD21 ASN 52 - QD PHE 34 far 0 73 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4676 from aronoe.peaks (7.54, 7.43, 131.91 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.99: H TYR 33 + QD PHE 34 OK 95 97 100 98 3.5-4.8 711/4794=45, 116/723=35...(17) QD PHE 83 + QD PHE 34 OK 88 89 100 99 2.4-3.9 4813=45, 4678/2.2=41...(29) Violated in 2 structures by 0.00 A. Peak 4677 from aronoe.peaks (7.97, 7.43, 131.91 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.90: H PHE 34 + QD PHE 34 OK 90 90 100 100 2.3-3.1 723=88, 719/2.4=67...(23) H VAL 30 - QD PHE 34 far 0 100 0 - 5.6-6.6 H ASP 84 - QD PHE 34 far 0 85 0 - 6.1-9.0 H ASP 81 - QD PHE 34 far 0 93 0 - 7.3-9.6 HE21 GLN 19 - QD PHE 34 far 0 81 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 4678 from aronoe.peaks (7.54, 6.88, 130.25 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.93: QD PHE 83 + QE PHE 34 OK 90 90 100 100 2.0-3.6 4813/2.2=55, 4731=47...(22) H TYR 33 + QE PHE 34 OK 31 96 35 93 5.3-5.9 4676/2.2=41, 715/4815=40...(10) H ILE 80 - QE PHE 34 poor 17 57 30 - 4.3-7.5 Violated in 0 structures by 0.00 A. Peak 4679 from aronoe.peaks (3.43, 6.88, 130.25 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: HB2 PHE 83 + QE PHE 34 OK 100 100 100 100 4.1-4.8 2.4/4678=49...(19) HB2 PHE 34 + QE PHE 34 OK 92 93 100 99 4.4-4.5 4.4=72, ~1743=37...(13) HA ILE 80 + QE PHE 34 OK 58 95 70 88 3.3-6.7 6499/4688=33...(12) HB2 SER 89 - QE PHE 34 far 0 83 0 - 7.5-9.9 HB2 PHE 70 - QE PHE 34 far 0 99 0 - 8.5-9.2 Violated in 4 structures by 0.00 A. Peak 4680 from aronoe.peaks (3.74, 7.43, 131.91 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 30 + QD PHE 34 OK 99 99 100 100 3.3-4.9 5060=98, 3.2/5070=71...(24) Violated in 2 structures by 0.06 A. Peak 4681 from aronoe.peaks (1.65, 7.43, 131.91 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.82: QB ALA 79 + QD PHE 34 OK 82 83 100 99 1.9-4.1 4775/4856=51, 6463=36...(24) HG12 ILE 40 - QD PHE 34 far 0 99 0 - 5.2-6.2 HB VAL 18 - QD PHE 34 far 0 97 0 - 5.7-6.1 HB2 MET 50 - QD PHE 34 far 0 100 0 - 8.8-10.4 HD3 LYS 41 - QD PHE 34 far 0 78 0 - 9.2-12.6 HD2 LYS 94 - QD PHE 34 far 0 60 0 - 9.9-11.4 HG12 ILE 27 - QD PHE 34 far 0 97 0 - 9.9-11.1 Violated in 1 structures by 0.03 A. Peak 4682 from aronoe.peaks (0.84, 7.43, 131.91 ppm; 2.80 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 30 + QD PHE 34 OK 97 100 100 97 2.0-3.0 5070=53, 3.2/4680=24...(31) QG2 ILE 37 - QD PHE 34 poor 18 96 25 75 4.0-5.5 4777/4856=21...(13) QG2 VAL 30 - QD PHE 34 far 0 97 0 - 4.4-5.4 QG2 ILE 40 - QD PHE 34 far 0 81 0 - 4.7-6.1 QG2 ILE 16 - QD PHE 34 far 0 99 0 - 4.8-5.8 QG2 VAL 25 - QD PHE 34 far 0 85 0 - 6.0-7.0 QG2 ILE 80 - QD PHE 34 far 0 99 0 - 6.5-8.1 Violated in 13 structures by 0.07 A. Peak 4683 from aronoe.peaks (0.74, 7.43, 131.91 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.98: QD1 ILE 40 + QD PHE 34 OK 98 98 100 100 2.9-4.2 5402=78, 5446/2.4=73...(21) QG2 ILE 51 - QD PHE 34 poor 16 78 20 - 5.0-6.3 QG2 ILE 93 - QD PHE 34 far 0 85 0 - 6.8-7.4 QD1 LEU 53 - QD PHE 34 far 0 60 0 - 8.6-9.5 Violated in 12 structures by 0.10 A. Peak 4684 from aronoe.peaks (0.27, 7.43, 131.91 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 16 + QD PHE 34 OK 93 93 100 99 2.0-3.0 4632/2.2=60, 4635=60...(22) QG2 VAL 68 + QD PHE 34 OK 70 71 100 99 2.1-3.4 2.1/4685=53, 6152=46...(24) QD1 LEU 21 - QD PHE 34 far 10 97 10 - 4.8-6.7 Violated in 0 structures by 0.00 A. Peak 4685 from aronoe.peaks (0.01, 7.43, 131.91 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 68 + QD PHE 34 OK 100 100 100 100 2.0-4.1 6162=90, 2.1/6152=75...(24) Violated in 0 structures by 0.00 A. Peak 4686 from aronoe.peaks (1.65, 6.88, 130.25 ppm; 4.02 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 18 + QE PHE 34 OK 96 97 100 100 3.4-4.3 2.1/4690=76, ~4830=47...(20) QB ALA 79 + QE PHE 34 OK 83 83 100 100 2.3-4.5 4681/2.2=79...(20) HG12 ILE 40 - QE PHE 34 far 0 99 0 - 7.4-8.2 HD2 LYS 94 - QE PHE 34 far 0 60 0 - 7.8-9.4 HD3 LYS 94 - QE PHE 34 far 0 60 0 - 8.2-10.6 HG3 GLN 19 - QE PHE 34 far 0 100 0 - 8.2-9.9 HG12 ILE 27 - QE PHE 34 far 0 97 0 - 9.7-11.5 HB2 MET 50 - QE PHE 34 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 4687 from aronoe.peaks (1.08, 6.88, 130.25 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.93: QG2 VAL 95 + QE PHE 34 OK 90 90 100 100 2.5-4.0 6906/4833=61...(23) HG LEU 21 + QE PHE 34 OK 33 83 40 98 5.2-6.3 2.1/4692=56, ~4832=39...(17) QG2 THR 99 - QE PHE 34 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4688 from aronoe.peaks (0.96, 6.88, 130.25 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.95: QG1 VAL 95 + QE PHE 34 OK 90 90 100 100 2.0-3.9 6853/4833=55...(20) QB ALA 66 + QE PHE 34 OK 46 100 55 83 4.6-5.9 4821/4786=28...(12) QD1 ILE 27 - QE PHE 34 far 0 90 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 4689 from aronoe.peaks (0.85, 6.88, 130.25 ppm; 3.16 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 30 + QE PHE 34 OK 96 99 100 97 3.6-4.5 ~5070=30, 2.1/5068=29...(23) QG1 VAL 30 + QE PHE 34 OK 93 95 100 98 2.0-2.9 5070/2.2=51, 5068=36...(31) QG1 VAL 18 + QE PHE 34 OK 88 90 100 97 2.0-3.3 2.1/4690=48, 4690=37...(19) QD1 ILE 51 - QE PHE 34 far 9 87 10 - 4.4-6.0 QG2 ILE 16 - QE PHE 34 far 4 73 5 - 4.5-6.0 QG2 ILE 80 - QE PHE 34 far 0 97 0 - 5.0-7.3 QG2 ILE 37 - QE PHE 34 far 0 100 0 - 5.5-6.7 QD2 LEU 62 - QE PHE 34 far 0 90 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4690 from aronoe.peaks (0.67, 6.88, 130.25 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 18 + QE PHE 34 OK 100 100 100 100 1.8-2.7 4830/2.2=63, 4694=49...(22) Violated in 0 structures by 0.00 A. Peak 4691 from aronoe.peaks (0.27, 6.88, 130.25 ppm; 3.66 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 21 + QE PHE 34 OK 91 99 95 97 3.4-5.2 2.1/4692=42, ~4832=29...(21) QD1 ILE 16 + QE PHE 34 OK 88 89 100 99 1.9-3.0 4632=68, 4635/2.2=49...(23) QG2 VAL 68 + QE PHE 34 OK 77 78 100 98 1.9-3.8 6152/2.2=43, ~4685=35...(21) Violated in 0 structures by 0.00 A. Peak 4692 from aronoe.peaks (-0.19, 6.88, 130.25 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QE PHE 34 OK 100 100 100 100 2.6-3.6 6850/4833=62...(25) QD1 ILE 80 + QE PHE 34 OK 21 98 25 86 5.4-7.2 6506/4632=43...(8) Violated in 0 structures by 0.00 A. Peak 4693 from aronoe.peaks (7.63, 7.17, 132.12 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.95: H TYR 54 + QD TYR 54 OK 95 95 100 100 2.1-2.6 845=94, 2.9/4560=74...(11) Violated in 0 structures by 0.00 A. Peak 4694 from aronoe.peaks (8.43, 7.17, 132.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H THR 67 + QD TYR 54 OK 100 100 100 100 3.3-4.1 6060=100, 6061/2.2=85...(13) Violated in 0 structures by 0.00 A. Peak 4695 from aronoe.peaks (8.89, 7.17, 132.12 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 4696 from aronoe.peaks (8.42, 6.85, 118.20 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: H THR 67 + QE TYR 54 OK 99 99 100 100 3.4-4.1 6061=99, 3026/6068=65...(12) Violated in 0 structures by 0.00 A. Peak 4697 from aronoe.peaks (4.69, 7.17, 132.12 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.91: HA LEU 53 + QD TYR 54 OK 91 96 100 94 3.4-3.9 7150/4698=57, 242/845=57...(6) HA THR 26 - QD TYR 54 far 0 62 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4698 from aronoe.peaks (5.59, 7.17, 132.12 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 66 + QD TYR 54 OK 99 100 100 99 2.0-2.8 6043/2.2=50, 2.1/4706=50...(18) Violated in 0 structures by 0.00 A. Peak 4699 from aronoe.peaks (5.56, 6.85, 118.20 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.65: HA ALA 66 + QE TYR 54 OK 65 65 100 99 3.1-4.1 2.1/4708=56, 3.6/6061=51...(15) HA THR 15 - QE TYR 54 far 0 76 0 - 9.0-9.8 Violated in 7 structures by 0.05 A. Peak 4700 from aronoe.peaks (2.58, 6.85, 118.20 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.98: HB2 ASN 52 + QE TYR 54 OK 88 99 100 89 3.2-4.1 5777=36, 1.8/5777=31...(10) HB3 ASN 52 + QE TYR 54 OK 86 97 100 89 3.2-4.8 5777=36, 1.8/5777=31...(10) Violated in 6 structures by 0.02 A. Peak 4701 from aronoe.peaks (2.58, 7.17, 132.12 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASN 52 + QD TYR 54 OK 93 94 100 98 3.7-4.7 4700/2.2=47, 5778=40...(10) HB3 ASN 52 + QD TYR 54 OK 88 90 100 98 3.3-5.1 4700/2.2=46, 5778=40...(10) Violated in 0 structures by 0.00 A. Peak 4702 from aronoe.peaks (2.16, 7.17, 132.12 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.86: HG2 GLU 65 + QD TYR 54 OK 62 62 100 99 3.0-5.8 3.0/4704=73, 3.0/4703=71...(14) HG3 GLU 65 + QD TYR 54 OK 62 62 100 99 3.1-5.3 3.0/4704=73, 3.0/4703=71...(13) HB VAL 30 - QD TYR 54 far 0 62 0 - 8.8-9.8 Violated in 7 structures by 0.13 A. Peak 4703 from aronoe.peaks (1.96, 7.17, 132.12 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.91: HB2 GLU 65 + QD TYR 54 OK 91 92 100 99 2.7-5.0 1.8/4704=78, 5841/2.5=44...(13) HG2 GLN 19 - QD TYR 54 far 14 94 15 - 5.2-8.9 Violated in 6 structures by 0.11 A. Peak 4704 from aronoe.peaks (1.82, 7.17, 132.12 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLU 65 + QD TYR 54 OK 99 100 100 99 2.8-4.0 1.8/4703=72, 5836/2.5=54...(15) HG LEU 62 - QD TYR 54 far 0 95 0 - 8.1-8.8 HB2 LYS 94 - QD TYR 54 far 0 100 0 - 9.9-12.7 Violated in 8 structures by 0.02 A. Peak 4705 from aronoe.peaks (1.44, 7.17, 132.12 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.96: QG2 THR 67 + QD TYR 54 OK 90 90 100 100 3.2-4.1 6069=88, 4707/2.2=85...(13) HG2 LYS 63 + QD TYR 54 OK 65 100 65 100 4.9-6.2 3.0/4866=51, 3.0/4867=50...(25) HG3 LYS 63 - QD TYR 54 poor 20 100 20 - 3.7-6.4 HG13 ILE 51 - QD TYR 54 far 0 100 0 - 8.3-10.2 HB ILE 51 - QD TYR 54 far 0 80 0 - 8.4-8.8 HG3 LYS 61 - QD TYR 54 far 0 92 0 - 9.2-13.0 HG3 LYS 94 - QD TYR 54 far 0 100 0 - 9.4-13.4 HG2 LYS 61 - QD TYR 54 far 0 90 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 4706 from aronoe.peaks (0.97, 7.17, 132.12 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 66 + QD TYR 54 OK 97 97 100 100 3.4-4.0 2.1/4698=88, 309/6060=57...(20) QD1 ILE 27 - QD TYR 54 far 0 78 0 - 6.4-8.6 QD1 LEU 62 - QD TYR 54 far 0 60 0 - 6.7-7.1 QG1 VAL 95 - QD TYR 54 far 0 97 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4707 from aronoe.peaks (1.44, 6.85, 118.20 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.89: QG2 THR 67 + QE TYR 54 OK 89 90 100 98 1.9-2.8 6068=88, 6069/2.2=42...(13) HG3 LYS 63 - QE TYR 54 far 0 100 0 - 5.6-8.5 HG2 LYS 63 - QE TYR 54 far 0 100 0 - 6.9-8.2 HG13 ILE 51 - QE TYR 54 far 0 100 0 - 8.5-10.4 HB ILE 51 - QE TYR 54 far 0 81 0 - 8.7-9.4 HG3 LYS 94 - QE TYR 54 far 0 100 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 4708 from aronoe.peaks (0.95, 6.85, 118.20 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 66 + QE TYR 54 OK 99 99 100 100 4.6-5.3 2.1/4699=87, 309/6061=73...(18) QD1 ILE 27 - QE TYR 54 far 0 99 0 - 7.4-9.2 QG1 VAL 95 - QE TYR 54 far 0 68 0 - 8.1-9.3 QG2 ILE 27 - QE TYR 54 far 0 68 0 - 8.9-9.5 Violated in 20 structures by 0.46 A. Peak 4709 from aronoe.peaks (8.93, 7.05, 131.42 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.57: H PHE 70 + QD PHE 70 OK 57 57 100 100 1.9-2.4 4.6=94, 4.6/330=50...(17) H VAL 18 - QD PHE 70 far 0 100 0 - 8.0-9.3 H SER 96 - QD PHE 70 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 4711 from aronoe.peaks (3.59, 6.97, 130.88 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 76 + QE PHE 70 OK 98 98 100 100 2.6-3.8 6392=94, 6391/2.2=86...(12) HA ALA 76 - QE PHE 83 poor 15 76 20 - 6.0-7.4 HA2 GLY 90 - QE PHE 88 far 0 60 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 4712 from aronoe.peaks (3.43, 6.97, 130.88 ppm; 4.20 A): 5 out of 12 assignments used, quality = 1.00: HB2 PHE 70 + QE PHE 70 OK 98 100 100 99 4.4-4.4 4.4=85, ~4576=48...(12) HB2 PHE 34 + QE PHE 70 OK 88 88 100 100 2.0-3.0 5173/2.2=67, ~4774=51...(28) HB2 PHE 83 + QE PHE 83 OK 79 80 100 98 4.4-4.5 4.4=86, ~4612=41...(11) HB2 PHE 34 + QE PHE 83 OK 65 66 100 99 2.7-3.9 ~4813=42, ~4804=35...(22) HB2 SER 89 + QE PHE 88 OK 54 54 100 99 3.0-4.3 4740/2.2=77, 6729=62...(11) HA ILE 80 - QE PHE 83 far 3 67 5 - 5.6-6.4 HA ILE 80 - QE PHE 70 far 0 90 0 - 6.0-7.2 HB2 PHE 83 - QE PHE 88 far 0 68 0 - 6.3-9.0 HB2 PHE 34 - QE PHE 88 far 0 54 0 - 6.7-8.8 HB2 PHE 83 - QE PHE 70 far 0 100 0 - 7.5-8.7 HB2 PHE 70 - QE PHE 83 far 0 80 0 - 7.7-9.4 HA ILE 80 - QE PHE 88 far 0 56 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 4713 from aronoe.peaks (2.76, 6.97, 130.88 ppm; 4.72 A): 3 out of 10 assignments used, quality = 1.00: HB3 PHE 34 + QE PHE 70 OK 93 93 100 100 3.2-4.3 4774/2.2=87, ~4773=70...(27) HB3 PHE 70 + QE PHE 70 OK 78 78 100 100 4.4-4.5 4.4=100 HB3 PHE 34 + QE PHE 83 OK 70 70 100 100 4.0-4.9 ~4813=53, ~4804=45...(23) HB3 PHE 34 - QE PHE 88 poor 19 58 50 63 5.7-7.9 ~4819=24, 2.4/4675=20...(6) HB2 ASP 32 - QE PHE 88 poor 17 68 25 - 6.0-7.5 HB3 PHE 70 - QE PHE 83 far 0 56 0 - 7.8-9.7 HB3 ASP 84 - QE PHE 83 far 0 62 0 - 7.8-8.2 HB3 ASP 84 - QE PHE 70 far 0 85 0 - 9.0-10.9 HB2 ASP 32 - QE PHE 83 far 0 81 0 - 9.4-10.1 HB2 ASP 32 - QE PHE 70 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4714 from aronoe.peaks (1.65, 6.97, 130.88 ppm; 3.79 A): 3 out of 14 assignments used, quality = 1.00: HG12 ILE 40 + QE PHE 70 OK 98 98 100 100 3.2-4.4 5407=51, 1.8/5394=47...(21) QB ALA 79 + QE PHE 70 OK 84 85 100 99 2.3-3.1 4775/2.2=77...(28) QB ALA 79 + QE PHE 83 OK 62 62 100 100 2.0-3.0 4735/2.2=68, ~4799=42...(31) HB VAL 18 - QE PHE 88 far 0 61 0 - 5.5-7.7 HG12 ILE 40 - QE PHE 83 far 0 76 0 - 6.4-7.9 HB VAL 18 - QE PHE 70 far 0 95 0 - 6.6-7.6 HD3 LYS 41 - QE PHE 70 far 0 76 0 - 7.2-10.8 QB ALA 79 - QE PHE 88 far 0 51 0 - 7.3-9.0 HB VAL 18 - QE PHE 83 far 0 73 0 - 7.7-9.0 HB2 MET 50 - QE PHE 70 far 0 100 0 - 7.9-8.8 HD2 LYS 41 - QE PHE 70 far 0 76 0 - 8.0-11.2 HG12 ILE 27 - QE PHE 88 far 0 64 0 - 8.5-9.4 HG3 GLN 19 - QE PHE 88 far 0 68 0 - 9.4-11.7 HG12 ILE 40 - QE PHE 88 far 0 64 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4715 from aronoe.peaks (3.60, 7.05, 131.42 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 76 + QD PHE 70 OK 100 100 100 100 2.2-3.4 6391=100, 2.1/6393=89...(13) Violated in 0 structures by 0.00 A. Peak 4716 from aronoe.peaks (1.61, 7.05, 131.42 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 76 + QD PHE 70 OK 96 96 100 100 2.0-3.4 6393=94, 2.1/6391=69...(20) HG12 ILE 40 + QD PHE 70 OK 62 63 100 100 2.9-4.3 2.1/5403=63, 1.8/5393=47...(21) HD3 LYS 41 - QD PHE 70 far 5 93 5 - 5.3-9.2 HD2 LYS 41 - QD PHE 70 far 0 93 0 - 6.0-9.3 HB VAL 18 - QD PHE 70 far 0 71 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 4717 from aronoe.peaks (0.83, 7.05, 131.42 ppm; 4.51 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 16 + QD PHE 70 OK 100 100 100 100 2.9-3.9 4589/6393=77, 4625=65...(28) QG2 ILE 40 + QD PHE 70 OK 94 94 100 100 3.8-4.5 2024/5403=68...(25) QG2 ILE 37 + QD PHE 70 OK 82 83 100 99 2.8-3.7 4777/4576=50...(22) QG1 VAL 30 - QD PHE 70 far 0 96 0 - 6.1-6.9 QG2 ILE 80 - QD PHE 70 far 0 92 0 - 7.7-8.3 QG2 VAL 30 - QD PHE 70 far 0 87 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4718 from aronoe.peaks (1.32, 6.97, 130.88 ppm; 4.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 4719 from aronoe.peaks (0.00, 6.97, 130.88 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 68 + QE PHE 70 OK 100 100 100 100 2.3-2.6 4780/2.2=84, 6160=75...(29) QG1 VAL 68 + QE PHE 83 OK 44 79 60 92 4.3-7.0 4780/4577=30...(14) QG1 VAL 68 - QE PHE 88 far 0 67 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 4720 from aronoe.peaks (0.25, 6.97, 130.88 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 16 + QE PHE 70 OK 97 97 100 100 1.9-2.3 4779/2.2=71, 4633=60...(34) QD1 ILE 16 + QE PHE 83 OK 67 75 100 88 3.7-5.0 4633=37, 4636/2.2=25...(18) QD1 ILE 16 - QE PHE 88 far 0 63 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 4721 from aronoe.peaks (7.55, 5.26, 126.58 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 83 + HD1 TRP 82 OK 97 98 100 99 2.1-2.8 2.2/4839=75, 4801=50...(13) H ILE 80 - HD1 TRP 82 far 0 75 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 4722 from aronoe.peaks (8.47, 5.26, 126.58 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.98: H PHE 83 + HD1 TRP 82 OK 96 96 100 99 3.8-4.4 378/4580=64, 379/4581=56...(12) H TRP 82 + HD1 TRP 82 OK 66 68 100 98 5.0-5.1 4.0/4580=61, 4.0/4581=57...(9) Violated in 0 structures by 0.00 A. Peak 4723 from aronoe.peaks (6.94, 5.26, 126.58 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.97: HZ PHE 83 + HD1 TRP 82 OK 97 98 100 98 3.8-4.3 3.8/4721=51...(9) QE PHE 70 - HD1 TRP 82 far 0 62 0 - 7.7-9.2 QE PHE 88 - HD1 TRP 82 far 0 98 0 - 9.5-11.9 Violated in 16 structures by 0.13 A. Peak 4724 from aronoe.peaks (4.34, 7.39, 120.51 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.83: HA TRP 82 + HE3 TRP 82 OK 83 87 100 96 3.5-3.8 3411=84, 3.0/4725=54...(5) HA PHE 34 - HE3 TRP 82 far 0 96 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 4725 from aronoe.peaks (3.08, 7.39, 120.51 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.95: HB3 TRP 82 + HE3 TRP 82 OK 95 96 100 99 4.0-4.1 3431=89, 3.0/3411=67...(6) HE2 LYS 77 - HE3 TRP 82 far 0 97 0 - 6.5-10.2 HE3 LYS 77 - HE3 TRP 82 far 0 99 0 - 7.0-11.1 Violated in 11 structures by 0.02 A. Peak 4726 from aronoe.peaks (2.52, 7.39, 120.51 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.90: HB2 TRP 82 + HE3 TRP 82 OK 90 90 100 100 2.4-2.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 4727 from aronoe.peaks (1.39, 5.26, 126.58 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.64: HG12 ILE 37 + HD1 TRP 82 OK 64 65 100 99 3.2-4.4 2.1/4729=80, 1.8/5316=52...(10) QB ALA 78 - HD1 TRP 82 far 0 96 0 - 6.0-6.6 HG12 ILE 93 - HD1 TRP 82 far 0 59 0 - 8.9-9.9 Violated in 2 structures by 0.02 A. Peak 4728 from aronoe.peaks (0.84, 5.26, 126.58 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.77: QG2 ILE 37 + HD1 TRP 82 OK 77 97 80 100 5.6-6.3 3.3/4729=75, 3.2/4727=69...(12) QG2 ILE 80 - HD1 TRP 82 far 0 99 0 - 8.0-8.5 QG2 ILE 16 - HD1 TRP 82 far 0 98 0 - 9.3-10.2 QG1 VAL 30 - HD1 TRP 82 far 0 100 0 - 9.4-11.2 Violated in 20 structures by 1.32 A. Peak 4729 from aronoe.peaks (0.34, 5.26, 126.58 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + HD1 TRP 82 OK 100 100 100 100 3.5-4.0 5315=82, 2.1/4727=60...(16) HG13 ILE 80 - HD1 TRP 82 far 0 82 0 - 9.7-10.2 Violated in 7 structures by 0.02 A. Peak 4731 from aronoe.peaks (6.87, 7.56, 131.98 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 34 + QD PHE 83 OK 98 99 100 100 2.0-3.6 4678=63, 2.2/4813=62...(21) HZ PHE 34 + QD PHE 83 OK 83 85 100 98 3.5-4.9 2.2/4678=45, 3.8/4813=45...(18) Violated in 0 structures by 0.00 A. Peak 4732 from aronoe.peaks (6.20, 7.56, 131.98 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 33 + QD PHE 83 OK 87 87 100 100 2.9-3.7 4817/2.2=84, 5158=79...(15) QD PHE 88 - QD PHE 83 far 0 93 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 4733 from aronoe.peaks (8.47, 7.56, 131.98 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: H PHE 83 + QD PHE 83 OK 99 99 100 100 2.8-3.5 4.4=96, 978/2.4=87...(21) H TRP 82 + QD PHE 83 OK 77 78 100 99 4.3-5.0 969/4721=37, 3502/2.4=33...(16) H ILE 93 - QD PHE 83 far 0 92 0 - 7.7-8.3 H LEU 21 - QD PHE 83 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 4734 from aronoe.peaks (2.29, 7.56, 131.98 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.99: HB3 LYS 86 + QD PHE 83 OK 99 99 100 100 3.2-3.8 6673=88, 1.8/6672=63...(15) HG3 GLN 36 + QD PHE 83 OK 46 95 65 74 5.1-6.0 5260/2.2=24, ~5259=24...(7) Violated in 0 structures by 0.00 A. Peak 4735 from aronoe.peaks (1.65, 7.56, 131.98 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.75: QB ALA 79 + QD PHE 83 OK 75 76 100 99 2.3-3.1 2.1/4799=72...(25) HB VAL 18 - QD PHE 83 far 0 99 0 - 6.3-7.9 HG12 ILE 40 - QD PHE 83 far 0 100 0 - 8.3-9.4 HG3 GLN 19 - QD PHE 83 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4736 from aronoe.peaks (1.50, 7.56, 131.98 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 86 + QD PHE 83 OK 100 100 100 100 2.0-3.2 6674=79, 6617/4612=71...(11) HG13 ILE 93 + QD PHE 83 OK 60 81 75 100 5.8-6.1 2.1/6807=75, ~6838=56...(12) Violated in 0 structures by 0.00 A. Peak 4737 from aronoe.peaks (1.39, 7.56, 131.98 ppm; 4.81 A): 3 out of 3 assignments used, quality = 0.94: QB ALA 78 + QD PHE 83 OK 77 97 80 100 6.0-6.4 6432/2.2=64, 4.7/4735=60...(13) HG12 ILE 37 + QD PHE 83 OK 65 65 100 100 4.2-4.5 4727/4721=63, 5305=59...(23) HG12 ILE 93 + QD PHE 83 OK 24 60 40 100 6.2-6.6 2.1/6807=83, ~6838=63...(11) Violated in 0 structures by 0.00 A. Peak 4738 from aronoe.peaks (0.83, 7.56, 131.98 ppm; 4.20 A): 2 out of 7 assignments used, quality = 0.89: QG2 ILE 37 + QD PHE 83 OK 85 85 100 100 4.9-5.4 6486/4799=60...(26) QG1 VAL 30 + QD PHE 83 OK 27 97 35 80 5.4-6.8 5070/4813=53...(10) QG2 ILE 80 - QD PHE 83 far 9 93 10 - 5.5-6.1 QG2 ILE 16 - QD PHE 83 far 0 100 0 - 5.8-6.6 QG2 VAL 30 - QD PHE 83 far 0 89 0 - 7.2-8.6 QG2 ILE 40 - QD PHE 83 far 0 93 0 - 8.4-9.5 QG2 VAL 25 - QD PHE 83 far 0 96 0 - 8.4-9.8 Violated in 20 structures by 0.60 A. Peak 4739 from aronoe.peaks (0.35, 7.56, 131.98 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 37 + QD PHE 83 OK 100 100 100 100 4.4-4.9 2.1/5305=72...(30) HG13 ILE 80 + QD PHE 83 OK 49 92 90 60 5.7-6.4 3.8/3352=29...(4) Violated in 2 structures by 0.00 A. Peak 4740 from aronoe.peaks (3.43, 6.22, 131.90 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.90: HB2 SER 89 + QD PHE 88 OK 90 91 100 99 2.5-3.7 6728=88, 1.8/6733=61...(8) HB2 PHE 83 - QD PHE 88 poor 20 99 20 - 5.2-7.2 HB2 PHE 34 - QD PHE 88 far 0 84 0 - 7.9-8.7 HA ILE 80 - QD PHE 88 far 0 86 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4741 from aronoe.peaks (3.68, 6.22, 131.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.96: HA LEU 21 + QD PHE 88 OK 96 96 100 100 2.0-3.5 4780=91, 1443/4749=60...(12) Violated in 0 structures by 0.00 A. Peak 4742 from aronoe.peaks (3.98, 6.22, 131.90 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.91: HB3 SER 89 + QD PHE 88 OK 89 89 100 99 3.0-4.8 1.8/6728=92, 6733=72...(9) HB2 SER 29 + QD PHE 88 OK 21 67 40 80 4.4-7.5 7070/4629=34, ~4816=32...(7) HA GLU 28 - QD PHE 88 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4743 from aronoe.peaks (3.74, 6.95, 130.77 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 30 + QE PHE 88 OK 99 100 100 100 2.0-3.7 4850/2.2=63, 5059=45...(26) HA2 GLY 64 - QE PHE 88 far 0 100 0 - 5.9-8.1 HA2 GLY 20 - QE PHE 88 far 0 99 0 - 7.0-8.4 HA VAL 30 - QE PHE 70 far 0 68 0 - 7.6-8.3 Violated in 1 structures by 0.00 A. Peak 4744 from aronoe.peaks (3.07, 6.95, 130.77 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.82: HB2 TYR 33 + QE PHE 88 OK 82 83 100 100 2.1-4.1 5142=77, 1.8/4745=74...(22) HB3 TRP 82 - QE PHE 70 far 0 48 0 - 6.6-7.6 HE3 LYS 41 - QE PHE 70 far 0 53 0 - 7.6-10.7 HE2 LYS 41 - QE PHE 70 far 0 43 0 - 8.2-10.7 HB2 TYR 33 - QE PHE 70 far 0 49 0 - 8.7-9.1 HE2 LYS 77 - QE PHE 70 far 0 68 0 - 8.9-11.2 HE3 LYS 77 - QE PHE 70 far 0 54 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 4745 from aronoe.peaks (2.81, 6.95, 130.77 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.98: HB3 TYR 33 + QE PHE 88 OK 98 98 100 100 2.1-4.1 1.8/4744=78, 2.5/4811=56...(22) HB2 ASP 72 - QE PHE 70 far 0 62 0 - 7.1-7.9 HB3 TYR 33 - QE PHE 70 far 0 65 0 - 7.3-7.9 HB2 PHE 17 - QE PHE 70 far 0 62 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 4746 from aronoe.peaks (1.15, 6.22, 131.90 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 21 + QD PHE 88 OK 99 99 100 100 3.0-4.9 3.1/4749=82, 2.9/4741=81...(21) HB2 LEU 21 + QD PHE 88 OK 98 98 100 100 3.5-5.2 3.1/4749=82, 2.9/4741=81...(20) HG13 ILE 37 - QD PHE 88 far 0 59 0 - 8.9-10.6 HG13 ILE 27 - QD PHE 88 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 4747 from aronoe.peaks (0.81, 6.22, 131.90 ppm; 3.85 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 25 + QD PHE 88 OK 97 98 100 99 3.5-4.4 2.1/4890=41...(22) QD1 ILE 93 + QD PHE 88 OK 77 77 100 100 2.3-4.1 3.1/4748=56, 6842/2.5=46...(27) QG1 VAL 25 + QD PHE 88 OK 63 86 75 97 4.9-5.7 4912/4749=39, 4890=35...(19) QD2 LEU 62 - QD PHE 88 far 0 62 0 - 8.5-9.6 QG2 ILE 40 - QD PHE 88 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4748 from aronoe.peaks (0.73, 6.22, 131.90 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 93 + QD PHE 88 OK 97 97 100 100 2.4-3.9 6834/2.5=78, 6833/2.5=74...(24) QG2 ILE 51 - QD PHE 88 far 0 95 0 - 7.6-8.3 QD1 ILE 40 - QD PHE 88 far 0 84 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 4749 from aronoe.peaks (-0.19, 6.22, 131.90 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 21 + QD PHE 88 OK 99 99 100 100 2.0-3.7 4778=56, 6719/2.5=53...(25) Violated in 1 structures by 0.00 A. Peak 4750 from aronoe.peaks (0.80, 6.95, 130.77 ppm; 3.56 A): 5 out of 9 assignments used, quality = 1.00: QG1 VAL 25 + QE PHE 88 OK 95 98 100 96 3.6-4.4 4890/2.2=32, 4878=32...(18) QG2 VAL 25 + QE PHE 88 OK 84 87 100 97 1.9-2.6 3.2/4861=31, ~4890=25...(24) QD1 ILE 93 + QE PHE 88 OK 75 95 80 98 4.0-5.4 3822/4751=40...(18) QG2 ILE 40 + QE PHE 70 OK 49 56 90 97 4.5-5.1 5391/2.2=26, ~5383=23...(22) QG2 ILE 16 + QE PHE 70 OK 29 32 100 91 2.0-4.0 ~4779=27, ~4634=24...(17) QD1 ILE 93 - QE PHE 70 far 0 61 0 - 7.3-8.2 QG2 ILE 40 - QE PHE 88 far 0 90 0 - 8.5-9.6 QG2 VAL 25 - QE PHE 70 far 0 53 0 - 9.0-10.1 QG2 ILE 16 - QE PHE 88 far 0 57 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4751 from aronoe.peaks (0.72, 6.95, 130.77 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 93 + QE PHE 88 OK 100 100 100 100 4.2-5.3 4748/2.2=79, 6834/4.4=63...(16) QG2 ILE 51 - QE PHE 70 far 7 68 10 - 6.0-7.2 QG2 ILE 51 - QE PHE 88 far 0 100 0 - 6.1-7.1 QG2 ILE 93 - QE PHE 70 far 0 68 0 - 9.3-10.3 Violated in 15 structures by 0.38 A. Peak 4752 from aronoe.peaks (-0.19, 6.95, 130.77 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 21 + QE PHE 88 OK 100 100 100 100 2.1-3.8 4749/2.2=85, 4853/2.2=65...(25) QD1 ILE 80 + QE PHE 70 OK 21 61 55 62 4.5-6.2 6386/6394=27...(6) QD2 LEU 21 - QE PHE 70 far 0 67 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 4753 from aronoe.peaks (0.28, 6.95, 130.77 ppm; 3.98 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 21 + QE PHE 88 OK 100 100 100 100 3.0-5.1 2.1/4752=52, ~4749=46...(26) QG2 VAL 68 + QE PHE 70 OK 53 54 100 98 3.2-4.2 ~4780=44, ~6159=43...(20) QD1 ILE 16 + QE PHE 70 OK 46 46 100 99 1.9-2.3 4634/2.2=45, 7045/2.2=35...(29) QG2 VAL 68 - QE PHE 88 poor 20 88 35 63 4.8-6.7 5104/4743=19...(12) QD1 ILE 16 - QE PHE 88 far 0 78 0 - 6.9-8.6 QD1 LEU 21 - QE PHE 70 far 0 68 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 4754 from aronoe.peaks (8.47, 7.33, 131.48 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: H ALA 98 + QD PHE 97 OK 99 99 100 100 3.1-3.7 463=98, 458/2.4=83...(15) H THR 15 + QD PHE 97 OK 40 93 45 96 5.2-6.7 4540=69, 4559/4506=40...(8) H TRP 82 - QD PHE 97 far 0 70 0 - 8.9-9.2 H PHE 83 - QD PHE 97 far 0 96 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 4755 from aronoe.peaks (8.88, 7.33, 131.48 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: H PHE 97 + QD PHE 97 OK 96 96 100 100 2.8-3.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 4757 from aronoe.peaks (2.10, 7.15, 129.48 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.99: HB3 LYS 77 + HZ PHE 97 OK 98 100 100 98 2.2-4.3 6412=38, 1.8/4769=33...(23) HB3 LYS 77 + QE PHE 97 OK 69 69 100 99 2.0-2.6 6412=40, 6404/2.2=38...(27) HG2 PRO 74 - QE PHE 97 far 0 69 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 4758 from aronoe.peaks (3.77, 7.17, 129.18 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.79: HA LYS 77 + QE PHE 97 OK 68 68 100 99 2.0-3.0 3.0/4761=42, 4759/2.2=38...(22) HA LYS 77 + HZ PHE 97 OK 36 37 100 99 2.8-5.1 3.0/6412=33, 3.0/7124=30...(22) HB3 SER 11 - QE PHE 97 poor 19 76 25 - 3.1-10.4 HB3 SER 11 - HZ PHE 97 poor 8 42 20 - 3.4-12.6 Violated in 0 structures by 0.00 A. Peak 4759 from aronoe.peaks (3.79, 7.33, 131.48 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 77 + QD PHE 97 OK 99 99 100 100 3.7-4.2 6403=99, 6528/6537=77...(20) HB3 SER 11 - QD PHE 97 lone 0 100 25 1 4.8-10.2 Violated in 0 structures by 0.00 A. Peak 4760 from aronoe.peaks (1.58, 7.33, 131.48 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.81: QB ALA 76 + QD PHE 97 OK 81 87 95 97 3.6-5.2 6395=86, 6384/4764=36...(10) HG3 LYS 77 - QD PHE 97 far 9 92 10 - 4.9-7.2 HG2 LYS 77 - QD PHE 97 far 9 91 10 - 4.7-7.0 Violated in 20 structures by 0.44 A. Peak 4761 from aronoe.peaks (2.09, 7.17, 129.18 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.97: HB3 LYS 77 + QE PHE 97 OK 93 93 100 100 2.0-2.6 6412=47, 6404/2.2=43...(27) HB3 LYS 77 + HZ PHE 97 OK 55 55 100 99 2.2-4.3 6412=44, 1.8/7124=33...(23) HG2 PRO 74 - QE PHE 97 far 0 94 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 4762 from aronoe.peaks (1.97, 7.17, 129.18 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: HB2 LYS 77 + QE PHE 97 OK 100 100 100 100 2.9-4.1 1.8/4761=52, 7124=45...(28) HB2 LYS 77 + HZ PHE 97 OK 64 64 100 99 2.0-5.5 7124=45, 1.8/6412=41...(22) HB VAL 95 - QE PHE 97 far 0 60 0 - 7.6-8.2 HG3 PRO 73 - QE PHE 97 far 0 71 0 - 8.0-9.7 HB VAL 95 - HZ PHE 97 far 0 32 0 - 8.7-9.5 HG3 PRO 74 - QE PHE 97 far 0 98 0 - 8.9-10.6 HG3 PRO 73 - HZ PHE 97 far 0 39 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4763 from aronoe.peaks (2.70, 7.33, 131.48 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.85: HB3 ASN 13 + QD PHE 97 OK 85 86 100 99 2.3-4.0 4506=79, 1.8/4505=77...(6) HB3 PHE 17 - QD PHE 97 far 0 93 0 - 6.4-7.8 HB2 ASP 81 - QD PHE 97 far 0 79 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 4764 from aronoe.peaks (0.81, 7.33, 131.48 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.88: QG2 ILE 16 + QD PHE 97 OK 88 89 100 99 2.4-3.2 6384/6395=64...(14) Violated in 0 structures by 0.00 A. Peak 4765 from aronoe.peaks (-0.20, 7.33, 131.48 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.72: QD1 ILE 80 + QD PHE 97 OK 72 72 100 100 2.3-2.9 6537=68, 6969/2.4=41...(22) Violated in 0 structures by 0.00 A. Peak 4766 from aronoe.peaks (1.70, 7.17, 129.18 ppm; 4.21 A): 4 out of 8 assignments used, quality = 0.98: HD2 LYS 77 + QE PHE 97 OK 83 99 85 98 4.1-5.8 ~6408=37, 3.7/4761=37...(16) HB ILE 80 + QE PHE 97 OK 71 73 100 97 4.4-5.0 ~6537=39, 3.2/4768=37...(17) HD2 LYS 77 + HZ PHE 97 OK 48 63 80 95 4.0-6.0 1.8/6409=32, 3.7/6412=29...(13) HB ILE 80 + HZ PHE 97 OK 31 40 100 76 4.5-5.4 3.2/6980=23, ~4768=22...(12) QB ALA 79 - QE PHE 97 far 0 62 0 - 6.1-6.9 QB ALA 79 - HZ PHE 97 far 0 34 0 - 7.3-8.5 HD2 LYS 94 - QE PHE 97 far 0 85 0 - 8.8-10.7 HD3 LYS 94 - QE PHE 97 far 0 85 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4767 from aronoe.peaks (1.56, 7.17, 129.18 ppm; 3.90 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 77 + QE PHE 97 OK 95 95 100 100 2.7-4.8 2.9/4761=39, 6405/2.2=36...(29) HG3 LYS 77 + QE PHE 97 OK 94 94 100 100 2.6-5.2 2.9/4761=39, 2.9/4762=35...(29) HG2 LYS 77 + HZ PHE 97 OK 57 58 100 99 2.8-5.0 2.9/6412=31, 2.9/7124=28...(25) HG3 LYS 77 + HZ PHE 97 OK 56 57 100 99 2.5-5.4 2.9/6412=31, 2.9/7124=28...(25) Violated in 0 structures by 0.00 A. Peak 4768 from aronoe.peaks (-0.19, 7.17, 129.18 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 80 + QE PHE 97 OK 98 98 100 100 2.4-3.0 6537/2.2=83, 6538=39...(23) QD1 ILE 80 + HZ PHE 97 OK 60 62 100 98 2.9-3.9 6537/3.8=58, 6538=30...(21) Violated in 0 structures by 0.00 A. Peak 4769 from aronoe.peaks (1.97, 7.15, 129.48 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.98: HB2 LYS 77 + HZ PHE 97 OK 95 96 100 100 2.0-5.5 1.8/4757=53, 7124=47...(22) HB2 LYS 77 + QE PHE 97 OK 62 62 100 100 2.9-4.1 7124=47, ~6404=42...(28) HB VAL 95 - QE PHE 97 far 0 51 0 - 7.6-8.2 HG3 PRO 73 - QE PHE 97 far 0 57 0 - 8.0-9.7 HB VAL 95 - HZ PHE 97 far 0 83 0 - 8.7-9.5 HG3 PRO 74 - QE PHE 97 far 0 54 0 - 8.9-10.6 HG3 PRO 73 - HZ PHE 97 far 0 90 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4770 from aronoe.peaks (1.71, 7.15, 129.48 ppm; 4.03 A): 4 out of 4 assignments used, quality = 0.98: HB ILE 80 + HZ PHE 97 OK 76 95 100 80 4.5-5.4 4471/7211=25...(12) HD2 LYS 77 + HZ PHE 97 OK 61 100 65 95 4.0-6.0 3.7/4757=34, 3.7/4769=30...(13) HB ILE 80 + QE PHE 97 OK 58 61 100 95 4.4-5.0 ~6537=35, ~4765=32...(17) HD2 LYS 77 + QE PHE 97 OK 46 68 70 96 4.1-5.8 ~6408=34, 1.8/6409=28...(15) Violated in 6 structures by 0.03 A. Peak 4771 from aronoe.peaks (1.56, 7.15, 129.48 ppm; 3.76 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 77 + HZ PHE 97 OK 99 100 100 99 2.8-5.0 2.9/4757=37, 2.9/4769=31...(25) HG3 LYS 77 + HZ PHE 97 OK 84 100 85 99 2.5-5.4 2.9/4757=37, 2.9/4769=31...(25) HG2 LYS 77 + QE PHE 97 OK 69 69 100 99 2.7-4.8 6405/2.2=35, 2.9/7124=29...(29) HG3 LYS 77 + QE PHE 97 OK 68 69 100 99 2.6-5.2 2.9/7124=29, 2.9/6412=29...(29) Violated in 0 structures by 0.00 A. Peak 4772 from aronoe.peaks (7.42, 6.82, 128.11 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 34 + HZ PHE 70 OK 99 99 100 100 1.9-3.2 4856=99, 2.4/4773=68...(24) H ALA 76 - HZ PHE 70 far 0 83 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 4773 from aronoe.peaks (3.41, 6.82, 128.11 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 34 + HZ PHE 70 OK 99 99 100 100 1.9-2.7 5173=77, 2.4/4856=64...(27) HB2 PHE 70 - HZ PHE 70 far 0 74 0 - 5.8-5.8 HA ILE 80 - HZ PHE 70 far 0 99 0 - 6.0-7.3 HB2 PHE 83 - HZ PHE 70 far 0 88 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4774 from aronoe.peaks (2.76, 6.82, 128.11 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.92: HB3 PHE 34 + HZ PHE 70 OK 92 92 100 100 2.9-3.8 5175=88, 1.8/4773=87...(26) HB3 PHE 70 - HZ PHE 70 far 0 78 0 - 5.8-5.8 HB3 ASP 84 - HZ PHE 70 far 0 85 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 4775 from aronoe.peaks (1.65, 6.82, 128.11 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.79: QB ALA 79 + HZ PHE 70 OK 79 83 100 96 2.0-3.0 4681/4856=44, 6465=40...(18) HG12 ILE 40 - HZ PHE 70 far 14 96 15 - 4.7-5.6 HB VAL 18 - HZ PHE 70 far 0 94 0 - 7.4-8.5 HD3 LYS 41 - HZ PHE 70 far 0 74 0 - 8.9-13.0 HB2 MET 50 - HZ PHE 70 far 0 99 0 - 9.4-10.6 HD2 LYS 41 - HZ PHE 70 far 0 74 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 4776 from aronoe.peaks (1.33, 6.82, 128.11 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.73: HB VAL 68 + HZ PHE 70 OK 73 74 100 100 3.3-4.6 2.1/4780=83...(13) Violated in 4 structures by 0.02 A. Peak 4777 from aronoe.peaks (0.84, 6.82, 128.11 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.94: QG2 ILE 37 + HZ PHE 70 OK 90 92 100 97 3.4-4.4 5301=49, 3.3/5308=30...(22) QG2 ILE 16 + HZ PHE 70 OK 39 98 40 98 3.8-5.5 3.1/4779=51...(24) QG1 VAL 30 - HZ PHE 70 far 10 98 10 - 4.9-5.8 QG2 ILE 40 - HZ PHE 70 far 0 80 0 - 5.4-6.0 QG2 ILE 80 - HZ PHE 70 far 0 97 0 - 7.0-8.1 QG2 VAL 30 - HZ PHE 70 far 0 95 0 - 7.5-8.3 QG2 VAL 25 - HZ PHE 70 far 0 85 0 - 9.6-10.4 Violated in 19 structures by 0.22 A. Peak 4778 from aronoe.peaks (0.72, 6.82, 128.11 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.69: QD1 ILE 40 + HZ PHE 70 OK 69 69 100 100 3.8-4.5 5199/4773=61...(25) QG2 ILE 51 - HZ PHE 70 far 0 98 0 - 7.3-8.0 QG2 ILE 93 - HZ PHE 70 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4779 from aronoe.peaks (0.25, 6.82, 128.11 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 16 + HZ PHE 70 OK 97 97 100 100 2.0-3.5 4633/2.2=44...(28) Violated in 0 structures by 0.00 A. Peak 4780 from aronoe.peaks (-0.00, 6.82, 128.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 68 + HZ PHE 70 OK 96 96 100 100 2.4-4.0 6159=78, 2.1/4776=59...(22) Violated in 4 structures by 0.01 A. Peak 4781 from aronoe.peaks (0.73, 6.97, 130.88 ppm; 4.18 A): 3 out of 9 assignments used, quality = 0.96: QD1 ILE 40 + QE PHE 70 OK 82 83 100 100 3.1-4.1 4778/2.2=60, 2.1/5407=58...(27) QG2 ILE 93 + QE PHE 88 OK 65 65 100 100 4.2-5.3 4748/2.2=78, 6834/4.4=54...(15) QD1 ILE 40 + QE PHE 83 OK 31 60 65 80 4.9-6.1 5404=24, 4778/4577=21...(13) QG2 ILE 51 - QE PHE 70 far 0 96 0 - 6.0-7.2 QG2 ILE 51 - QE PHE 88 far 0 62 0 - 6.1-7.1 QD1 ILE 40 - QE PHE 88 far 0 49 0 - 6.6-7.6 QG2 ILE 93 - QE PHE 83 far 0 77 0 - 7.8-8.3 QG2 ILE 51 - QE PHE 83 far 0 74 0 - 8.3-10.0 QG2 ILE 93 - QE PHE 70 far 0 98 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4782 from aronoe.peaks (0.84, 6.97, 130.88 ppm; 3.26 A): 7 out of 22 assignments used, quality = 1.00: QG2 ILE 16 + QE PHE 70 OK 98 99 100 99 2.0-4.0 4624=43, 4625/2.2=36...(26) QG2 ILE 37 + QE PHE 70 OK 91 94 100 96 2.0-3.4 4777/2.2=40, 5300=33...(26) QG2 ILE 37 + QE PHE 83 OK 72 72 100 100 3.5-4.3 4836/2.2=49, 5300=38...(36) QG1 VAL 30 + QE PHE 88 OK 59 67 95 93 2.8-4.8 2.1/5064=28, 3.2/5059=23...(22) QG2 VAL 30 + QE PHE 88 OK 59 62 100 95 2.2-3.6 5064=34, 4852/2.2=23...(26) QG2 VAL 25 + QE PHE 88 OK 48 53 100 92 1.9-2.6 2.1/4878=25, 4852/2.2=20...(25) QG2 ILE 40 + QE PHE 70 OK 44 83 55 98 4.5-5.1 3.2/5407=28, 3.2/5394=27...(24) QG1 VAL 30 - QE PHE 70 far 10 100 10 - 4.7-5.6 QG1 VAL 30 - QE PHE 83 far 0 79 0 - 5.4-6.9 QG2 ILE 16 - QE PHE 83 far 0 79 0 - 6.2-7.3 QG2 ILE 80 - QE PHE 70 far 0 98 0 - 6.4-7.4 QG2 ILE 80 - QE PHE 83 far 0 77 0 - 7.0-7.5 QG2 VAL 30 - QE PHE 70 far 0 96 0 - 7.0-7.9 QG2 ILE 40 - QE PHE 83 far 0 60 0 - 7.2-8.6 QG2 VAL 30 - QE PHE 83 far 0 74 0 - 7.6-8.7 QD2 LEU 62 - QE PHE 88 far 0 68 0 - 7.6-8.3 QG2 ILE 40 - QE PHE 88 far 0 49 0 - 8.5-9.6 QG2 VAL 25 - QE PHE 83 far 0 64 0 - 8.9-10.0 QG2 VAL 25 - QE PHE 70 far 0 87 0 - 9.0-10.1 QG2 ILE 37 - QE PHE 88 far 0 60 0 - 9.4-10.7 QG2 ILE 16 - QE PHE 88 far 0 66 0 - 9.7-11.5 QG2 ILE 80 - QE PHE 88 far 0 65 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4783 from aronoe.peaks (2.17, 7.03, 129.38 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.70: HG2 GLU 65 + HZ PHE 17 OK 70 71 100 99 2.9-4.7 3.0/4789=59, 3.0/4788=44...(18) Violated in 2 structures by 0.01 A. Peak 4784 from aronoe.peaks (2.12, 7.01, 131.29 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 19 + QE PHE 17 OK 99 100 100 100 3.8-5.8 ~4790=47, ~4744=41...(21) HG3 GLU 65 + QE PHE 17 OK 83 83 100 100 3.0-5.2 3.0/4786=63, ~4783=62...(19) Violated in 0 structures by 0.00 A. Peak 4785 from aronoe.peaks (1.96, 7.01, 131.29 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 19 + QE PHE 17 OK 96 97 100 99 3.1-5.7 ~4790=47, ~4744=40...(19) HB2 GLU 65 + QE PHE 17 OK 95 96 100 100 2.0-4.2 1.8/4786=61, 4788/2.2=49...(21) HB VAL 95 - QE PHE 17 far 0 85 0 - 7.7-9.8 HB VAL 25 - QE PHE 17 far 0 63 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4786 from aronoe.peaks (1.84, 7.01, 131.29 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.87: HB3 GLU 65 + QE PHE 17 OK 87 87 100 100 2.0-2.6 4789/2.2=51, ~4783=46...(23) HB2 LYS 94 - QE PHE 17 poor 7 83 30 28 4.4-9.2 6865/4784=22, 2.9/4683=4...(4) HB ILE 16 - QE PHE 17 far 0 90 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 4787 from aronoe.peaks (2.12, 7.03, 129.38 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.97: HG3 GLU 65 + HZ PHE 17 OK 88 89 100 99 2.0-5.0 3.0/4789=55, 3.0/4788=41...(17) HB2 GLN 19 + HZ PHE 17 OK 74 96 80 97 2.8-6.1 3.0/4790=56, 4784/2.2=31...(15) Violated in 2 structures by 0.01 A. Peak 4788 from aronoe.peaks (1.97, 7.03, 129.38 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLU 65 + HZ PHE 17 OK 96 97 100 99 2.8-4.6 1.8/4789=52, 3.0/4783=48...(18) HG2 GLN 19 + HZ PHE 17 OK 65 98 70 95 2.4-5.8 1.8/4790=54, 4785/2.2=29...(15) HB VAL 95 - HZ PHE 17 far 0 71 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 4789 from aronoe.peaks (1.82, 7.03, 129.38 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLU 65 + HZ PHE 17 OK 99 99 100 100 2.0-4.0 3.0/4783=69, 1.8/4788=57...(18) HB2 LYS 94 - HZ PHE 17 far 15 99 15 - 5.7-10.8 HB ILE 93 - HZ PHE 17 far 0 91 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 4790 from aronoe.peaks (1.63, 7.03, 129.38 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.86: HG3 GLN 19 + HZ PHE 17 OK 86 88 100 98 2.6-4.8 4744/4538=45...(15) HB VAL 18 - HZ PHE 17 far 0 98 0 - 6.9-7.7 Violated in 8 structures by 0.05 A. Peak 4791 from aronoe.peaks (1.97, 7.11, 131.48 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLU 65 + QD PHE 17 OK 95 96 100 98 4.0-6.2 ~4786=55, 4788/4538=48...(11) HG2 GLN 19 + QD PHE 17 OK 81 98 85 98 4.2-6.8 1.8/4744=74, 4785/2.2=44...(9) HB VAL 95 - QD PHE 17 far 0 83 0 - 6.8-8.3 Violated in 1 structures by 0.00 A. Peak 4792 from aronoe.peaks (1.64, 7.11, 131.48 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 19 + QD PHE 17 OK 99 100 100 99 3.9-6.3 4744=83, 4790/4538=60...(11) HB VAL 18 + QD PHE 17 OK 94 99 100 95 4.8-5.3 634/39=83, 4664/1331=65 QB ALA 79 - QD PHE 17 far 0 73 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 4794 from aronoe.peaks (2.82, 7.43, 131.91 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 33 + QD PHE 34 OK 99 99 100 100 2.3-3.2 119/723=63, 5146=63...(19) HB2 PHE 17 - QD PHE 34 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4795 from aronoe.peaks (3.90, 7.05, 131.42 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.99: HB3 SER 75 + QD PHE 70 OK 97 97 100 100 1.9-4.2 6350=92, 1.8/6349=82...(15) HA2 GLY 38 + QD PHE 70 OK 68 68 100 100 4.8-5.8 1.8/5325=76, 3.0/5329=69...(11) HA ALA 31 - QD PHE 70 far 10 100 10 - 6.3-6.9 HD3 PRO 73 - QD PHE 70 far 0 93 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 4796 from aronoe.peaks (1.19, 6.97, 130.88 ppm; 4.39 A): 3 out of 7 assignments used, quality = 0.99: HG13 ILE 37 + QE PHE 70 OK 92 93 100 99 4.0-5.4 ~5308=42, ~4777=30...(22) HG13 ILE 37 + QE PHE 83 OK 70 70 100 100 2.0-3.4 7200/2.2=58, 2.1/5307=54...(30) HG13 ILE 16 + QE PHE 70 OK 68 68 100 100 1.9-3.5 1.8/4628=65, 2.1/4633=58...(21) HG13 ILE 16 - QE PHE 83 far 0 48 0 - 6.3-8.2 HB3 LYS 41 - QE PHE 70 far 0 100 0 - 7.3-8.3 HG13 ILE 16 - QE PHE 88 far 0 39 0 - 8.4-11.2 HG13 ILE 37 - QE PHE 88 far 0 58 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4797 from aronoe.peaks (3.77, 7.15, 129.48 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.95: HA LYS 77 + HZ PHE 97 OK 88 89 100 99 2.8-5.1 7211=44, 3.0/4757=41...(22) HA LYS 77 + QE PHE 97 OK 55 55 100 100 2.0-3.0 4759/2.2=53, 7211=42...(23) HB3 SER 11 - HZ PHE 97 poor 19 93 20 - 3.4-12.6 HB3 SER 11 - QE PHE 97 poor 15 60 25 - 3.1-10.4 Violated in 0 structures by 0.00 A. Peak 4798 from aronoe.peaks (0.82, 7.15, 129.48 ppm; 4.80 A): 4 out of 6 assignments used, quality = 0.99: QG2 ILE 16 + HZ PHE 97 OK 85 99 100 87 4.9-6.1 4764/3.8=65, 7058/7.2=27...(7) QG2 ILE 80 + HZ PHE 97 OK 72 78 100 92 4.7-5.5 ~4768=30, 3.0/6980=29...(11) QG2 ILE 16 + QE PHE 97 OK 65 66 100 98 3.4-4.3 4764/2.2=85, ~4618=43...(9) QG2 ILE 80 + QE PHE 97 OK 47 47 100 99 3.9-4.8 ~6537=55, ~4765=50...(16) QG2 ILE 37 - QE PHE 97 far 0 38 0 - 7.5-8.4 QG2 ILE 37 - HZ PHE 97 far 0 65 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 4799 from aronoe.peaks (4.26, 7.56, 131.98 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 79 + QD PHE 83 OK 98 99 100 100 3.2-3.7 2.1/4735=64, 4320=43...(24) HA3 GLY 85 - QD PHE 83 far 0 100 0 - 7.1-8.3 HA VAL 68 - QD PHE 83 far 0 93 0 - 8.4-10.5 Violated in 6 structures by 0.02 A. Peak 4800 from aronoe.peaks (4.62, 7.56, 131.98 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 4801 from aronoe.peaks (5.24, 7.56, 131.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.89: HD1 TRP 82 + QD PHE 83 OK 89 89 100 100 2.1-2.8 4721=89, 4839/2.2=86...(13) Violated in 0 structures by 0.00 A. Peak 4802 from aronoe.peaks (4.31, 6.99, 131.09 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.84: HA PHE 34 + QE PHE 83 OK 70 71 100 99 1.9-2.8 4804/2.2=67, 3.7/4812=33...(19) HA PHE 34 + QE PHE 70 OK 45 45 100 100 4.0-4.6 ~4773=64, ~5173=60...(24) HA ASP 32 - QE PHE 70 far 0 72 0 - 7.7-8.4 HA ASP 32 - QE PHE 83 far 0 100 0 - 7.9-8.5 HA ASP 81 - QE PHE 83 far 0 99 0 - 8.1-8.5 HA ASP 81 - QE PHE 70 far 0 72 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4803 from aronoe.peaks (1.85, 6.99, 131.09 ppm; 4.19 A): 3 out of 7 assignments used, quality = 1.00: HB ILE 37 + QE PHE 83 OK 100 100 100 100 2.6-3.4 7202/2.2=70, ~4836=49...(30) HB ILE 37 + QE PHE 70 OK 73 73 100 99 2.5-3.7 ~4777=37, ~5301=36...(22) HB ILE 16 + QE PHE 70 OK 72 72 100 100 4.0-4.9 3.0/4631=61, 3.0/4628=57...(22) HB ILE 16 - QE PHE 83 far 0 99 0 - 7.1-8.7 HD3 LYS 77 - QE PHE 70 far 0 62 0 - 8.0-9.6 HB2 PRO 74 - QE PHE 70 far 0 62 0 - 8.1-9.4 HD3 LYS 77 - QE PHE 83 far 0 92 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 4804 from aronoe.peaks (4.33, 6.95, 129.71 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.93: HA PHE 34 + HZ PHE 83 OK 93 99 100 94 2.3-3.7 5172/2.2=44...(17) HA ASP 32 - HZ PHE 83 far 0 76 0 - 8.1-9.1 HA ASP 81 - HZ PHE 83 far 0 96 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 4806 from aronoe.peaks (1.99, 6.95, 129.71 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.69: HB3 GLN 36 + HZ PHE 83 OK 69 71 100 97 4.6-5.3 1.8/4807=66, 4.6/7170=40...(13) Violated in 20 structures by 0.69 A. Peak 4807 from aronoe.peaks (2.09, 6.95, 129.71 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.73: HB2 GLN 36 + HZ PHE 83 OK 73 73 100 99 4.3-4.8 1.8/4806=88, 4.6/7170=49...(11) HB2 LYS 86 - HZ PHE 83 far 0 87 0 - 7.2-8.4 Violated in 3 structures by 0.02 A. Peak 4808 from aronoe.peaks (1.85, 6.95, 129.71 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: HB ILE 37 + HZ PHE 83 OK 99 99 100 100 2.0-4.1 7202=91, 2.1/4836=88...(24) HB ILE 16 - HZ PHE 83 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4811 from aronoe.peaks (5.83, 6.95, 130.77 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 33 + QE PHE 88 OK 87 87 100 100 2.0-4.3 2.5/4744=81, 2.5/4745=80...(18) QD TYR 33 - QE PHE 70 far 0 53 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 4812 from aronoe.peaks (7.42, 6.99, 131.09 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.99: QD PHE 34 + QE PHE 83 OK 94 94 100 100 2.0-3.3 4813/2.2=82, ~4678=42...(31) QD PHE 34 + QE PHE 70 OK 65 65 100 100 2.0-3.4 4856/2.2=89, ~4846=64...(33) H ALA 76 + QE PHE 70 OK 39 39 100 100 4.8-5.7 3.0/6392=76, 2.9/6394=64...(11) HE3 TRP 82 - QE PHE 83 far 0 71 0 - 6.2-6.5 H ALA 76 - QE PHE 83 far 0 63 0 - 8.1-9.2 HE3 TRP 82 - QE PHE 70 far 0 45 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 4813 from aronoe.peaks (7.42, 7.56, 131.98 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 34 + QD PHE 83 OK 94 95 100 100 2.4-3.9 4681/4735=57...(31) HE3 TRP 82 - QD PHE 83 far 0 71 0 - 6.5-6.8 H ALA 76 - QD PHE 83 far 0 63 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4814 from aronoe.peaks (5.85, 6.22, 131.90 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 33 + QD PHE 88 OK 99 99 100 100 2.2-3.7 2.5/4860=66, 1734=50...(27) Violated in 0 structures by 0.00 A. Peak 4815 from aronoe.peaks (5.85, 6.88, 130.25 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 33 + QE PHE 34 OK 100 100 100 100 1.9-3.2 4657/2.2=79...(23) Violated in 0 structures by 0.00 A. Peak 4816 from aronoe.peaks (4.05, 6.95, 130.77 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.84: HB3 SER 29 + QE PHE 88 OK 74 76 100 97 2.8-4.7 5018/2.2=64, ~7070=52...(11) HA3 GLY 38 + QE PHE 70 OK 38 39 100 97 3.7-5.5 1.8/5328=66, ~5327=55...(9) HA LYS 41 - QE PHE 70 far 0 67 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4817 from aronoe.peaks (6.20, 6.99, 131.09 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.79: QE TYR 33 + QE PHE 83 OK 79 83 100 96 3.3-4.0 4841/2.2=62, 4664/2.2=57...(12) QD PHE 88 - QE PHE 83 far 0 90 0 - 6.1-7.3 QE TYR 33 - QE PHE 70 far 0 54 0 - 6.9-7.9 QD PHE 88 - QE PHE 70 far 0 61 0 - 8.8-9.6 Violated in 12 structures by 0.07 A. Peak 4818 from aronoe.peaks (5.25, 6.99, 131.09 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: HD1 TRP 82 + QE PHE 83 OK 100 100 100 100 2.0-2.8 4839=100, 4721/2.2=93...(12) HA SER 69 + QE PHE 70 OK 56 61 100 92 4.5-5.7 320/6217=72...(4) HD1 TRP 82 - QE PHE 70 far 0 72 0 - 7.7-9.2 HA SER 69 - QE PHE 83 far 0 90 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4819 from aronoe.peaks (6.21, 7.43, 131.91 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 88 + QD PHE 34 OK 94 97 100 98 4.5-5.9 6701/4820=60...(14) QE TYR 33 + QD PHE 34 OK 92 92 100 100 3.9-4.5 2.2/4820=86, 4.4/4794=62...(20) Violated in 0 structures by 0.00 A. Peak 4820 from aronoe.peaks (5.84, 7.43, 131.91 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 33 + QD PHE 34 OK 100 100 100 100 1.9-2.8 4657=93, 2.5/4794=76...(24) Violated in 0 structures by 0.00 A. Peak 4823 from aronoe.peaks (6.21, 6.89, 129.16 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 88 + HZ PHE 34 OK 93 97 100 96 4.6-6.2 4749/4832=50...(14) QE TYR 33 + HZ PHE 34 OK 92 92 100 100 2.8-6.1 4673/4829=72, ~4815=55...(20) Violated in 5 structures by 0.02 A. Peak 4825 from aronoe.peaks (1.64, 6.89, 129.16 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 18 + HZ PHE 34 OK 100 100 100 100 3.0-4.4 2.1/4830=94, ~4690=63...(21) QB ALA 79 + HZ PHE 34 OK 67 68 100 98 4.5-5.4 4681/3.8=72, 4686/2.2=40...(13) HG3 GLN 19 - HZ PHE 34 far 0 100 0 - 7.9-9.9 HG12 ILE 40 - HZ PHE 34 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4826 from aronoe.peaks (1.09, 6.89, 129.16 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 95 + HZ PHE 34 OK 96 97 100 100 2.1-3.8 6906/4829=61...(20) HG LEU 21 + HZ PHE 34 OK 50 92 55 98 5.0-6.6 2.1/4832=53, ~4692=33...(18) Violated in 0 structures by 0.00 A. Peak 4827 from aronoe.peaks (0.97, 6.89, 129.16 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 95 + HZ PHE 34 OK 94 95 100 100 2.2-3.8 6853/4829=73...(16) QB ALA 66 + HZ PHE 34 OK 65 99 75 87 5.1-7.1 5208/2.2=38...(10) QD1 ILE 27 - HZ PHE 34 far 0 85 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 4828 from aronoe.peaks (0.84, 6.89, 129.16 ppm; 3.58 A): 3 out of 9 assignments used, quality = 0.99: QG1 VAL 30 + HZ PHE 34 OK 97 100 100 97 2.8-4.7 5070/3.8=46, 5068=44...(25) QG1 VAL 18 + HZ PHE 34 OK 70 71 100 99 1.9-2.4 2.1/4830=65, ~4690=36...(19) QG2 VAL 30 + HZ PHE 34 OK 42 100 45 93 4.4-6.5 2.1/5068=31, 5066/3.8=30...(17) QG2 ILE 80 - HZ PHE 34 far 0 100 0 - 5.9-7.9 QG2 VAL 25 - HZ PHE 34 far 0 65 0 - 5.9-7.9 QD1 ILE 51 - HZ PHE 34 far 0 65 0 - 6.1-7.7 QG2 ILE 16 - HZ PHE 34 far 0 92 0 - 6.2-7.1 QG2 ILE 37 - HZ PHE 34 far 0 100 0 - 7.5-8.3 QG2 ILE 40 - HZ PHE 34 far 0 60 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 4829 from aronoe.peaks (0.78, 6.89, 129.16 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.98: QD1 ILE 93 + HZ PHE 34 OK 98 99 100 99 2.8-3.8 4833/2.2=66, 6809=48...(20) QG1 VAL 25 - HZ PHE 34 far 0 96 0 - 7.3-9.2 QD1 LEU 53 - HZ PHE 34 far 0 97 0 - 8.9-11.2 Violated in 4 structures by 0.01 A. Peak 4830 from aronoe.peaks (0.66, 6.89, 129.16 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 18 + HZ PHE 34 OK 96 97 100 99 1.9-2.3 4690/2.2=59, 4694=48...(21) Violated in 0 structures by 0.00 A. Peak 4831 from aronoe.peaks (0.26, 6.89, 129.16 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 16 + HZ PHE 34 OK 100 100 100 100 3.4-4.2 4632/2.2=86...(17) QD1 LEU 21 + HZ PHE 34 OK 64 68 95 99 3.8-6.1 2.1/4832=60, ~4692=38...(21) Violated in 0 structures by 0.00 A. Peak 4832 from aronoe.peaks (-0.20, 6.89, 129.16 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 21 + HZ PHE 34 OK 98 98 100 100 2.7-4.4 6850/4829=71...(24) QD1 ILE 80 - HZ PHE 34 far 0 89 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 4833 from aronoe.peaks (0.78, 6.88, 130.25 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 93 + QE PHE 34 OK 99 100 100 100 2.9-3.8 4829/2.2=68, 6809=50...(20) QG1 VAL 25 - QE PHE 34 far 0 98 0 - 6.7-7.6 QD1 LEU 53 - QE PHE 34 far 0 93 0 - 8.0-9.5 Violated in 3 structures by 0.01 A. Peak 4834 from aronoe.peaks (1.64, 6.99, 131.09 ppm; 3.93 A): 3 out of 9 assignments used, quality = 0.95: HG12 ILE 40 + QE PHE 70 OK 74 74 100 100 3.2-4.4 5407=63, 1.8/5394=52...(21) QB ALA 79 + QE PHE 83 OK 65 65 100 100 2.0-3.0 4735/2.2=73, ~4799=46...(31) QB ALA 79 + QE PHE 70 OK 40 41 100 99 2.3-3.1 4775/2.2=78...(26) HG12 ILE 40 - QE PHE 83 far 0 100 0 - 6.4-7.9 HB VAL 18 - QE PHE 70 far 0 73 0 - 6.6-7.6 HD3 LYS 41 - QE PHE 70 far 0 62 0 - 7.2-10.8 HB VAL 18 - QE PHE 83 far 0 100 0 - 7.7-9.0 HB2 MET 50 - QE PHE 70 far 0 69 0 - 7.9-8.8 HD2 LYS 41 - QE PHE 70 far 0 62 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 4835 from aronoe.peaks (0.83, 6.99, 131.09 ppm; 3.51 A): 4 out of 14 assignments used, quality = 1.00: QG2 ILE 37 + QE PHE 83 OK 92 92 100 100 3.5-4.3 4836/2.2=57, 5300=38...(37) QG2 ILE 16 + QE PHE 70 OK 73 73 100 100 2.0-4.0 4625/2.2=42, 4624=41...(26) QG2 ILE 37 + QE PHE 70 OK 61 62 100 98 2.0-3.4 4777/2.2=46, 5300=34...(27) QG2 ILE 40 + QE PHE 70 OK 51 57 90 99 4.5-5.1 3.2/5407=35, 3.2/5394=32...(23) QG1 VAL 30 - QE PHE 70 poor 19 71 40 65 4.7-5.6 5110/6160=20...(14) QG1 VAL 30 - QE PHE 83 far 0 99 0 - 5.4-6.9 QG2 ILE 16 - QE PHE 83 far 0 100 0 - 6.2-7.3 QG2 ILE 80 - QE PHE 70 far 0 68 0 - 6.4-7.4 QG2 ILE 80 - QE PHE 83 far 0 97 0 - 7.0-7.5 QG2 VAL 30 - QE PHE 70 far 0 65 0 - 7.0-7.9 QG2 ILE 40 - QE PHE 83 far 0 87 0 - 7.2-8.6 QG2 VAL 30 - QE PHE 83 far 0 94 0 - 7.6-8.7 QG2 VAL 25 - QE PHE 83 far 0 90 0 - 8.9-10.0 QG2 VAL 25 - QE PHE 70 far 0 61 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 4836 from aronoe.peaks (0.83, 6.95, 129.71 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.92: QG2 ILE 37 + HZ PHE 83 OK 92 92 100 100 3.6-4.9 2.1/7202=57, 3.3/7201=44...(26) QG1 VAL 30 - HZ PHE 83 far 0 99 0 - 6.9-8.6 QG2 ILE 16 - HZ PHE 83 far 0 100 0 - 8.0-9.3 QG2 ILE 40 - HZ PHE 83 far 0 87 0 - 8.2-10.2 QG2 ILE 80 - HZ PHE 83 far 0 97 0 - 8.8-9.2 QG2 VAL 30 - HZ PHE 83 far 0 95 0 - 9.1-10.4 Violated in 17 structures by 0.34 A. Peak 4838 from aronoe.peaks (0.26, 6.99, 131.09 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 16 + QE PHE 83 OK 93 100 100 93 3.7-5.0 4633=36, 4636/2.2=30...(19) QD1 ILE 16 + QE PHE 70 OK 73 73 100 100 1.9-2.3 4779/2.2=74, 2.1/4631=65...(33) QD1 LEU 21 - QE PHE 70 far 0 49 0 - 7.2-8.3 QD1 LEU 21 - QE PHE 83 far 0 76 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 4839 from aronoe.peaks (6.98, 5.26, 126.58 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 83 + HD1 TRP 82 OK 98 100 100 98 2.0-2.8 2.2/4721=61, 6566/2.6=54...(11) QE PHE 70 - HD1 TRP 82 far 0 90 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 4840 from aronoe.peaks (6.81, 6.95, 129.71 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.74: HE21 GLN 36 + HZ PHE 83 OK 56 63 95 94 3.4-5.7 1.7/7170=57, ~7171=39...(9) HZ PHE 70 + HZ PHE 83 OK 42 96 50 87 4.1-6.9 4577/2.2=35...(10) Violated in 17 structures by 0.37 A. Peak 4841 from aronoe.peaks (6.21, 6.95, 129.71 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.80: QE TYR 33 + HZ PHE 83 OK 80 99 85 96 3.9-5.3 4817/2.2=60, 4664/3.8=45...(11) QD PHE 88 - HZ PHE 83 far 0 100 0 - 7.1-8.5 Violated in 20 structures by 1.01 A. Peak 4846 from aronoe.peaks (6.80, 6.88, 130.25 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.55: HZ PHE 70 + QE PHE 34 OK 55 65 100 84 3.6-4.6 4856/2.2=46, 4773/4.4=21...(12) HE21 GLN 36 - QE PHE 34 far 0 95 0 - 6.4-7.9 Violated in 20 structures by 0.70 A. Peak 4847 from aronoe.peaks (6.22, 6.88, 130.25 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 33 + QE PHE 34 OK 100 100 100 100 2.8-4.0 2.2/4815=67...(25) QD PHE 88 + QE PHE 34 OK 96 99 100 96 3.0-4.9 6701/4815=43...(18) Violated in 0 structures by 0.00 A. Peak 4848 from aronoe.peaks (4.08, 6.98, 128.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 29 + HZ PHE 88 OK 99 99 100 100 2.4-3.9 5018=98, 1.8/7070=65...(10) HA3 GLY 22 - HZ PHE 88 far 0 76 0 - 6.2-7.7 HA GLU 23 - HZ PHE 88 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 4849 from aronoe.peaks (4.03, 6.98, 128.63 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.89: HB2 SER 29 + HZ PHE 88 OK 86 87 100 99 2.0-4.8 1.8/5018=84, 7070=69...(12) HB3 SER 89 + HZ PHE 88 OK 22 63 45 79 4.3-8.0 ~6729=39, 6733/4629=29...(9) Violated in 0 structures by 0.00 A. Peak 4850 from aronoe.peaks (3.75, 6.98, 128.63 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 30 + HZ PHE 88 OK 99 100 100 99 2.0-3.9 4743/2.2=73, 5059=41...(21) HA2 GLY 22 - HZ PHE 88 far 0 63 0 - 7.6-9.0 HA2 GLY 64 - HZ PHE 88 far 0 100 0 - 7.7-9.6 HA2 GLY 20 - HZ PHE 88 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 4852 from aronoe.peaks (0.84, 6.98, 128.63 ppm; 3.25 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 30 + HZ PHE 88 OK 93 97 100 96 1.9-3.3 3.2/4850=38, 5064/2.2=28...(25) QG2 VAL 25 + HZ PHE 88 OK 82 87 100 94 2.0-2.7 2.1/4878=25, 4.3/4925=24...(23) QG1 VAL 30 + HZ PHE 88 OK 78 100 85 92 3.3-5.1 3.2/4850=38, ~4743=20...(21) QD2 LEU 62 - HZ PHE 88 far 0 100 0 - 8.5-9.4 QG2 ILE 40 - HZ PHE 88 far 0 83 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 4853 from aronoe.peaks (-0.19, 6.98, 128.63 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 21 + HZ PHE 88 OK 100 100 100 100 3.1-4.6 4749/4629=78...(23) Violated in 1 structures by 0.00 A. Peak 4854 from aronoe.peaks (1.12, 6.98, 128.63 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.29: HG LEU 21 + HZ PHE 88 OK 29 83 35 99 5.9-7.3 2.1/4853=79, ~4752=48...(15) QG2 VAL 95 - HZ PHE 88 far 0 73 0 - 7.9-9.4 Violated in 20 structures by 1.66 A. Peak 4855 from aronoe.peaks (0.78, 5.85, 132.41 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.94: QD1 ILE 93 + QD TYR 33 OK 94 94 100 100 3.5-4.4 4673/2.2=91, 6814=75...(12) QD1 ILE 40 - QD TYR 33 far 7 68 10 - 5.6-6.4 QG1 VAL 25 - QD TYR 33 far 0 89 0 - 7.3-9.0 QD1 LEU 53 - QD TYR 33 far 0 99 0 - 9.0-10.5 Violated in 3 structures by 0.01 A. Peak 4856 from aronoe.peaks (6.81, 7.43, 131.91 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: HZ PHE 70 + QD PHE 34 OK 98 98 100 100 1.9-3.2 4772=76, 4773/2.4=58...(23) Violated in 0 structures by 0.00 A. Peak 4858 from aronoe.peaks (2.79, 6.88, 130.25 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.95: HB3 PHE 34 + QE PHE 34 OK 83 83 100 100 4.4-4.5 4.4=100 HB3 TYR 33 + QE PHE 34 OK 68 68 100 100 3.3-4.1 2.5/4815=84, ~5141=62...(17) HB3 ASP 84 - QE PHE 34 far 5 92 5 - 5.8-9.8 HB2 PHE 17 - QE PHE 34 far 0 60 0 - 7.6-8.5 HB3 PHE 70 - QE PHE 34 far 0 96 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 4859 from aronoe.peaks (3.79, 7.05, 131.42 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 40 + QD PHE 70 OK 99 99 100 100 3.0-4.3 5383=96, 5410/3.7=80...(20) HA LYS 77 - QD PHE 70 far 0 99 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 4860 from aronoe.peaks (2.79, 6.22, 131.90 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.70: HB3 TYR 33 + QD PHE 88 OK 70 70 100 100 2.8-4.4 2.5/4814=72, 4745/2.2=63...(19) HB3 PHE 34 - QD PHE 88 far 0 79 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4861 from aronoe.peaks (4.16, 6.95, 130.77 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.98: HA VAL 25 + QE PHE 88 OK 98 98 100 100 2.6-4.9 4876=52, 3.0/6706=51...(18) HA GLN 36 - QE PHE 70 far 0 34 0 - 6.9-8.1 HB THR 15 - QE PHE 70 far 0 37 0 - 6.9-8.3 HA ALA 78 - QE PHE 70 far 0 68 0 - 6.9-8.3 HA3 GLY 90 - QE PHE 88 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 4862 from aronoe.peaks (5.76, 7.11, 131.48 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.98: HA THR 67 + QD PHE 17 OK 98 98 100 100 2.5-4.0 6062=97, 3027/6066=93...(16) Violated in 0 structures by 0.00 A. Peak 4863 from aronoe.peaks (1.17, 6.95, 129.71 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.96: HG13 ILE 37 + HZ PHE 83 OK 96 96 100 100 2.8-3.4 7200=88, 3.2/4836=85...(22) Violated in 0 structures by 0.00 A. Peak 4864 from aronoe.peaks (0.78, 7.56, 131.98 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 93 + QD PHE 83 OK 97 97 100 100 4.0-4.4 6807=96, 6838/2.4=86...(18) QD1 ILE 40 - QD PHE 83 far 0 63 0 - 6.3-7.3 QG1 VAL 25 - QD PHE 83 far 0 92 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4865 from aronoe.peaks (7.97, 6.98, 128.63 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: H VAL 30 + HZ PHE 88 OK 100 100 100 100 3.1-4.6 3.0/4850=91, 103/5018=78...(19) H PHE 34 + HZ PHE 88 OK 52 95 60 91 6.0-7.6 1163/4850=69...(8) H GLY 22 - HZ PHE 88 far 11 76 15 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 4866 from aronoe.peaks (1.57, 7.17, 132.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.70: HD2 LYS 63 + QD TYR 54 OK 70 78 90 100 3.0-7.2 1.8/4867=77, 5838/2.5=74...(17) Violated in 3 structures by 0.30 A. Peak 4867 from aronoe.peaks (1.69, 7.17, 132.12 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.85: HD3 LYS 63 + QD TYR 54 OK 85 100 85 100 3.1-7.1 1.8/4866=80, 7215/2.5=72...(17) HG2 ARG 57 - QD TYR 54 far 0 100 0 - 8.4-11.3 HG12 ILE 27 - QD TYR 54 far 0 62 0 - 9.0-9.9 HG3 ARG 57 - QD TYR 54 far 0 99 0 - 9.0-11.8 Violated in 9 structures by 0.41 A. Average quality of peak assignments : 0.974 Average number of used assignments : 1.593 Average rank of reference assignment: 1.075 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.30 A Atom Residue Shift Peaks Used Expect Peaks: selected : 6643 in nnoeabs.peaks : 1501 in cnoeabs.peaks : 4839 in aronoe.peaks : 303 assigned : 6604 unassigned : 39 without assignment possibility : 19 with violation below 0.5 A : 0 with violation between 0.5 and 3.0 A : 13 with violation above 3.0 A : 7 in nnoeabs.peaks : 8 in cnoeabs.peaks : 28 in aronoe.peaks : 3 with diagonal assignment : 609 Cross peaks: with off-diagonal assignment : 5995 with unique assignment : 3905 with short-range assignment |i-j|<=1: 3833 with medium-range assignment 1<|i-j|<5 : 682 with long-range assignment |i-j|>=5: 1480 Comparison with reference assignment: Cross peaks with reference assignment : 3519 with identical reference assignment : 2288 with compatible reference assignment : 3441 with incompatible reference assignment : 2 with additional reference assignment : 0 with additional assignment : 2552